.Version 8.1.5 of ABINIT .(MPI version, prepared for a x86_64_linux_intel14.0 computer) .Copyright (C) 1998-2016 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Fri 3 Feb 2017. - ( at 14h39 ) - input file -> calc.in - output file -> calc.out - root for input files -> input_data/idat - root for output files -> out_data/odat Symmetries : space group C2/m (# 12); Bravais mC (1-face-center monocl.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 7 iscf = 17 lmnmax = 7 lnmax = 7 mgfft = 192 mpssoang = 4 mqgrid = 9416 natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 96 mffmem = 1 mkmem = 1 mpw = 4040 nfft = 614400 nkpt = 31 ================================================================================ P This job should need less than 396.432 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1467.658 Mbytes ; DEN or POT disk file : 4.690 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- - iomode 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 6.97230000E+01 1.27600000E+02 dilatmx 1.10000000E+00 dtion 4.00000000E+02 ecut 4.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 401 ionmov 7 densfor_pred 6 iscf 17 istwfk 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ixc 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 1.00000000E-01 1.00000000E-01 0.00000000E+00 2.00000000E-01 1.00000000E-01 0.00000000E+00 3.00000000E-01 1.00000000E-01 0.00000000E+00 4.00000000E-01 1.00000000E-01 0.00000000E+00 5.00000000E-01 1.00000000E-01 0.00000000E+00 -4.00000000E-01 1.00000000E-01 0.00000000E+00 -3.00000000E-01 1.00000000E-01 0.00000000E+00 -2.00000000E-01 1.00000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 1.00000000E-01 2.00000000E-01 0.00000000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 3.00000000E-01 2.00000000E-01 0.00000000E+00 4.00000000E-01 2.00000000E-01 0.00000000E+00 5.00000000E-01 2.00000000E-01 0.00000000E+00 -4.00000000E-01 2.00000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 1.00000000E-01 3.00000000E-01 0.00000000E+00 2.00000000E-01 3.00000000E-01 0.00000000E+00 3.00000000E-01 3.00000000E-01 0.00000000E+00 4.00000000E-01 3.00000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 1.00000000E-01 4.00000000E-01 0.00000000E+00 2.00000000E-01 4.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 kptrlatt 10 0 0 0 10 0 0 0 1 kptrlen 7.84269718E+01 P mkmem 1 natom 12 nband 96 ngfft 160 160 192 nkpt 31 nline 6 - npband 3 - npfft 8 - npkpt 31 nstep 60 nsym 4 ntime 100 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ortalg -2 paral_kgb 1 prtden 0 restartxf -2 rprim 7.8426971771E+00 0.0000000000E+00 0.0000000000E+00 -3.9213485903E+00 2.2697729217E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.8345891993E+01 spgroup 12 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 -1 -1 0 0 0 -1 -1 0 0 1 1 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolmxf 1.00000000E-05 tolsym 1.00000000E-05 tolvrs 1.00000000E-10 typat 1 1 1 1 1 1 2 2 2 2 2 2 wfoptalg 14 wtk 0.01000 0.04000 0.04000 0.04000 0.04000 0.02000 0.02000 0.04000 0.04000 0.04000 0.04000 0.04000 0.04000 0.04000 0.02000 0.02000 0.04000 0.04000 0.04000 0.04000 0.04000 0.02000 0.02000 0.04000 0.04000 0.04000 0.02000 0.02000 0.04000 0.02000 0.01000 xangst -3.4153007041E-10 4.3639755288E+00 1.0865179186E+00 2.0750882994E+00 7.6471454594E+00 -1.0865179186E+00 -3.4683019191E-10 4.4316995860E+00 -1.3743097490E+00 2.0750882994E+00 7.5794214022E+00 1.3743097490E+00 2.0750882999E+00 1.1932871884E+00 -3.3980116867E-01 -8.4661625601E-10 1.0817833800E+01 3.3980116867E-01 -1.4140640880E-10 1.8068487403E+00 -1.9861046359E+00 2.0750882992E+00 1.0204272248E+01 1.9861046359E+00 -5.0806170460E-10 6.4918747936E+00 2.7289939270E+00 2.0750882996E+00 5.5192461947E+00 -2.7289939270E+00 2.0750882998E+00 2.8060219557E+00 1.8630982982E+00 -7.2040167080E-10 9.2050990326E+00 -1.8630982982E+00 xcart -6.4539829921E-10 8.2467186001E+00 2.0532213046E+00 3.9213485874E+00 1.4451010617E+01 -2.0532213046E+00 -6.5541407733E-10 8.3746985208E+00 -2.5970690473E+00 3.9213485874E+00 1.4323030696E+01 2.5970690473E+00 3.9213485884E+00 2.2549859840E+00 -6.4213114841E-01 -1.5998728635E-09 2.0442743233E+01 6.4213114841E-01 -2.6721938606E-10 3.4144492827E+00 -3.7531938331E+00 3.9213485870E+00 1.9283279934E+01 3.7531938331E+00 -9.6009748029E-10 1.2267865449E+01 5.1570511403E+00 3.9213485877E+00 1.0429863768E+01 -5.1570511403E+00 3.9213485881E+00 5.3026130191E+00 3.5207455422E+00 -1.3613618635E-09 1.7395116198E+01 -3.5207455422E+00 xred 1.8166395681E-01 3.6332791362E-01 7.2434527905E-02 8.1833604319E-01 6.3667208638E-01 -7.2434527905E-02 1.8448317981E-01 3.6896635962E-01 -9.1620649932E-02 8.1551682019E-01 6.3103364038E-01 9.1620649932E-02 5.4967426394E-01 9.9348527882E-02 -2.2653411244E-02 4.5032573606E-01 9.0065147212E-01 2.2653411244E-02 7.5215658142E-02 1.5043131628E-01 -1.3240697573E-01 9.2478434186E-01 8.4956868372E-01 1.3240697573E-01 2.7024433439E-01 5.4048866879E-01 1.8193292846E-01 7.2975566561E-01 4.5951133121E-01 -1.8193292846E-01 6.1680932856E-01 2.3361865711E-01 1.2420655321E-01 3.8319067144E-01 7.6638134289E-01 -1.2420655321E-01 znucl 31.00000 52.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 744 Exchange-correlation functional for the present dataset will be: LDA: Perdew-Zunger-Ceperley-Alder - ixc=2 Citation for XC functional: J.P.Perdew and A.Zunger, PRB 23, 5048 (1981) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.8426972 0.0000000 0.0000000 G(1)= 0.1275072 0.0220286 0.0000000 R(2)= -3.9213486 22.6977292 0.0000000 G(2)= 0.0000000 0.0440573 0.0000000 R(3)= 0.0000000 0.0000000 28.3458920 G(3)= 0.0000000 0.0000000 0.0352785 Unit cell volume ucvol= 5.0458924E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.98018874E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 160 160 192 ecut(hartree)= 54.450 => boxcut(ratio)= 2.03914 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/antonius/Projects/TwoDimMet/Data/Pseudos/31-Ga.lda.13e.srel.16.psp8 - pspatm: opening atomic psp file /home/antonius/Projects/TwoDimMet/Data/Pseudos/31-Ga.lda.13e.srel.16.psp8 - Ga ONCVPSP r_core= 1.97 1.97 1.81 - 31.00000 13.00000 170118 znucl, zion, pspdat 8 2 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 0.40000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 0 pspatm: epsatm= 21.34146163 --- l ekb(1:nproj) --> 0 6.689059 0.647501 1 4.119480 0.481941 2 -8.432833 -3.072799 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/antonius/Projects/TwoDimMet/Data/Pseudos/52-Te.lda.16e.srel.13.psp8 - pspatm: opening atomic psp file /home/antonius/Projects/TwoDimMet/Data/Pseudos/52-Te.lda.16e.srel.13.psp8 - Te ONCVPSP r_core= 2.27 1.92 1.81 1.81 - 52.00000 16.00000 170118 znucl, zion, pspdat 8 2 3 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 1 extension_switch 0 pspatm: epsatm= 36.16149517 --- l ekb(1:nproj) --> 0 6.393137 0.799686 1 5.578637 0.964654 2 -6.132033 -2.173131 3 -4.401775 pspatm: atomic psp has been read and splines computed 6.00330869E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 4034.000 4033.999 ================================================================================ === [ionmov= 7] Verlet algorithm blocking every atom where dot(vel,force)<0 ================================================================================ --- Iteration: ( 1/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1104.8128148112 -1.105E+03 1.672E-01 4.428E+04 ETOT 2 -1089.5184145568 1.529E+01 4.729E-04 2.115E+03 ETOT 3 -1088.6782580517 8.402E-01 1.179E-02 8.186E+01 ETOT 4 -1088.6522987432 2.596E-02 2.343E-04 6.658E+00 ETOT 5 -1088.6494919381 2.807E-03 1.204E-04 3.085E-01 ETOT 6 -1088.6493851663 1.068E-04 1.263E-04 1.187E-01 ETOT 7 -1088.6491968539 1.883E-04 6.839E-05 7.224E-02 ETOT 8 -1088.6488762574 3.206E-04 5.147E-05 4.980E-02 ETOT 9 -1088.6486495460 2.267E-04 3.048E-05 3.881E-02 ETOT 10 -1088.6483714158 2.781E-04 1.751E-05 3.098E-02 ETOT 11 -1088.6479065682 4.648E-04 9.859E-06 2.078E-02 ETOT 12 -1088.6477057316 2.008E-04 6.109E-06 1.730E-02 ETOT 13 -1088.6474386841 2.670E-04 4.024E-06 1.311E-02 ETOT 14 -1088.6471665261 2.722E-04 2.620E-06 9.024E-03 ETOT 15 -1088.6468544916 3.120E-04 1.578E-06 4.310E-03 ETOT 16 -1088.6466985158 1.560E-04 1.856E-06 1.802E-03 ETOT 17 -1088.6466424926 5.602E-05 9.905E-07 4.841E-04 ETOT 18 -1088.6466404938 1.999E-06 9.672E-07 3.494E-04 ETOT 19 -1088.6466448965 -4.403E-06 6.094E-07 6.340E-05 ETOT 20 -1088.6466491791 -4.283E-06 5.367E-07 2.347E-05 ETOT 21 -1088.6466504257 -1.247E-06 3.410E-07 1.240E-05 ETOT 22 -1088.6466526238 -2.198E-06 2.693E-07 4.649E-06 ETOT 23 -1088.6466530217 -3.978E-07 1.903E-07 3.654E-06 ETOT 24 -1088.6466538006 -7.789E-07 2.060E-07 1.621E-06 ETOT 25 -1088.6466540623 -2.617E-07 1.613E-07 1.113E-06 ETOT 26 -1088.6466541575 -9.522E-08 1.893E-07 7.898E-07 ETOT 27 -1088.6466544930 -3.355E-07 1.502E-07 4.909E-07 ETOT 28 -1088.6466547458 -2.529E-07 1.734E-07 2.629E-07 ETOT 29 -1088.6466548011 -5.522E-08 1.440E-07 1.614E-07 ETOT 30 -1088.6466548077 -6.585E-09 1.625E-07 9.965E-08 ETOT 31 -1088.6466548422 -3.456E-08 1.363E-07 7.474E-08 ETOT 32 -1088.6466548585 -1.630E-08 1.535E-07 5.763E-08 ETOT 33 -1088.6466549310 -7.252E-08 1.276E-07 3.464E-08 ETOT 34 -1088.6466549966 -6.558E-08 1.452E-07 1.920E-08 ETOT 35 -1088.6466550136 -1.698E-08 1.202E-07 1.494E-08 ETOT 36 -1088.6466550312 -1.765E-08 1.371E-07 1.093E-08 ETOT 37 -1088.6466550569 -2.570E-08 1.143E-07 6.900E-09 ETOT 38 -1088.6466550759 -1.899E-08 1.305E-07 4.535E-09 ETOT 39 -1088.6466550836 -7.707E-09 1.079E-07 3.554E-09 ETOT 40 -1088.6466551001 -1.642E-08 1.234E-07 1.676E-09 ETOT 41 -1088.6466551039 -3.796E-09 1.007E-07 8.442E-10 ETOT 42 -1088.6466551053 -1.416E-09 1.158E-07 4.456E-10 ETOT 43 -1088.6466551060 -7.728E-10 9.816E-08 1.946E-10 ETOT 44 -1088.6466551062 -1.473E-10 1.092E-07 9.494E-11 At SCF step 44 nres2 = 9.49E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.33410831E-05 sigma(3 2)= 5.73806038E-08 sigma(2 2)= 6.20990988E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.96220622E-05 sigma(2 1)= 1.89484532E-13 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.79996162 2 2.00000 10.79996162 3 2.00000 10.79523165 4 2.00000 10.79523165 5 2.00000 10.78740037 6 2.00000 10.78740037 7 2.00000 11.95879871 8 2.00000 11.95879871 9 2.00000 11.96463628 10 2.00000 11.96463628 11 2.00000 11.96346173 12 2.00000 11.96346173 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.45398299214361E-10 8.24671860011073E+00 2.05322130457771E+00 3.92134858742430E+00 1.44510106165969E+01 -2.05322130457771E+00 -6.55414077325305E-10 8.37469852079494E+00 -2.59706904732899E+00 3.92134858743431E+00 1.43230306959127E+01 2.59706904732899E+00 3.92134858837877E+00 2.25498598395369E+00 -6.42131148413788E-01 -1.59987286351502E-09 2.04427432327539E+01 6.42131148413788E-01 -2.67219386059231E-10 3.41444928270670E+00 -3.75319383313994E+00 3.92134858704612E+00 1.92832799340009E+01 3.75319383313994E+00 -9.60097480293792E-10 1.22678654488429E+01 5.15705114025004E+00 3.92134858773900E+00 1.04298637678647E+01 -5.15705114025004E+00 3.92134858814026E+00 5.30261301905546E+00 3.52074554224888E+00 -1.36136186348988E-09 1.73951161976521E+01 -3.52074554224888E+00 Reduced coordinates (xred) 1.81663956807635E-01 3.63327913615270E-01 7.24345279049300E-02 8.18336043192365E-01 6.36672086384730E-01 -7.24345279049300E-02 1.84483179811450E-01 3.68966359622900E-01 -9.16206499320700E-02 8.15516820188550E-01 6.31033640377100E-01 9.16206499320700E-02 5.49674263941210E-01 9.93485278824200E-02 -2.26534112444200E-02 4.50325736058790E-01 9.00651472117580E-01 2.26534112444200E-02 7.52156581415499E-02 1.50431316283100E-01 -1.32406975727880E-01 9.24784341858450E-01 8.49568683716900E-01 1.32406975727880E-01 2.70244334393870E-01 5.40488668787740E-01 1.81932928463560E-01 7.29755665606130E-01 4.59511331212260E-01 -1.81932928463560E-01 6.16809328555040E-01 2.33618657110080E-01 1.24206553213530E-01 3.83190671444960E-01 7.66381342889920E-01 -1.24206553213530E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07524E-02 4.14921E-03 (free atoms) 0.00000000000000E+00 -1.43763503296179E-03 -5.57010740207359E-04 0.00000000000000E+00 1.43763503296179E-03 5.57010740207360E-04 0.00000000000000E+00 -1.40259598935881E-03 6.18031502222040E-04 0.00000000000000E+00 1.40259598935881E-03 -6.18031502222039E-04 0.00000000000000E+00 -9.51110991889104E-05 1.33826848106730E-04 0.00000000000000E+00 9.51110991889104E-05 -1.33826848106730E-04 0.00000000000000E+00 3.49910613011238E-03 9.36917386103944E-03 0.00000000000000E+00 -3.49910613011238E-03 -9.36917386103944E-03 0.00000000000000E+00 3.00520578073483E-05 -1.07524337112415E-02 0.00000000000000E+00 -3.00520578073483E-05 1.07524337112415E-02 0.00000000000000E+00 3.45352984113548E-03 -8.80719343052498E-03 0.00000000000000E+00 -3.45352984113548E-03 8.80719343052498E-03 Reduced forces (fred) 0.00000000000000E+00 3.26310506906193E-02 1.57889662810173E-02 0.00000000000000E+00 -3.26310506906193E-02 -1.57889662810173E-02 0.00000000000000E+00 3.18357439669063E-02 -1.75186542104334E-02 0.00000000000000E+00 -3.18357439669063E-02 1.75186542104334E-02 0.00000000000000E+00 2.15880597489331E-03 -3.79344138223508E-03 0.00000000000000E+00 -2.15880597489331E-03 3.79344138223508E-03 0.00000000000000E+00 -7.94217634418125E-02 -2.65577590331329E-01 0.00000000000000E+00 7.94217634418125E-02 2.65577590331329E-01 0.00000000000000E+00 -6.82113470516036E-04 3.04787324643803E-01 0.00000000000000E+00 6.82113470516036E-04 -3.04787324643803E-01 0.00000000000000E+00 -7.83872851759124E-02 2.49647753745627E-01 0.00000000000000E+00 7.83872851759125E-02 -2.49647753745627E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.08864665510619E+03 --- Iteration: ( 2/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1088.6471762985 -1.089E+03 1.124E-07 1.419E+00 ETOT 2 -1088.6469739536 2.023E-04 8.695E-08 1.693E-01 ETOT 3 -1088.6468881226 8.583E-05 3.946E-08 3.562E-02 ETOT 4 -1088.6468690378 1.908E-05 7.027E-08 5.703E-05 ETOT 5 -1088.6468690273 1.049E-08 2.038E-08 3.638E-06 ETOT 6 -1088.6468690268 4.875E-10 5.662E-08 3.818E-07 ETOT 7 -1088.6468690256 1.172E-09 1.884E-08 1.167E-07 ETOT 8 -1088.6468690255 1.414E-10 4.722E-08 6.611E-08 ETOT 9 -1088.6468690250 5.002E-10 1.789E-08 2.189E-08 ETOT 10 -1088.6468690250 -3.001E-11 4.112E-08 1.570E-08 ETOT 11 -1088.6468690250 4.911E-11 1.746E-08 7.549E-09 ETOT 12 -1088.6468690249 4.502E-11 3.554E-08 4.968E-09 ETOT 13 -1088.6468690250 -1.246E-10 1.602E-08 3.718E-09 ETOT 14 -1088.6468690253 -2.306E-10 3.234E-08 2.904E-09 ETOT 15 -1088.6468690256 -3.411E-10 1.476E-08 2.239E-09 ETOT 16 -1088.6468690259 -2.819E-10 2.900E-08 1.836E-09 ETOT 17 -1088.6468690261 -2.069E-10 1.301E-08 1.548E-09 ETOT 18 -1088.6468690262 -1.160E-10 2.621E-08 1.368E-09 ETOT 19 -1088.6468690267 -4.875E-10 1.141E-08 9.283E-10 ETOT 20 -1088.6468690269 -1.996E-10 2.375E-08 7.435E-10 ETOT 21 -1088.6468690273 -3.397E-10 1.030E-08 5.026E-10 ETOT 22 -1088.6468690276 -3.097E-10 2.163E-08 2.996E-10 ETOT 23 -1088.6468690277 -1.314E-10 9.326E-09 2.050E-10 ETOT 24 -1088.6468690278 -9.140E-11 1.973E-08 1.601E-10 ETOT 25 -1088.6468690279 -6.912E-11 8.460E-09 1.216E-10 ETOT 26 -1088.6468690280 -1.287E-10 1.803E-08 5.389E-11 At SCF step 26 nres2 = 5.39E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.29617989E-05 sigma(3 2)= 3.40309318E-10 sigma(2 2)= 6.16222974E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.88904841E-05 sigma(2 1)= 1.89454867E-13 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.80073662 2 2.00000 10.80073662 3 2.00000 10.79575892 4 2.00000 10.79575892 5 2.00000 10.78746420 6 2.00000 10.78746420 7 2.00000 11.95798504 8 2.00000 11.95798504 9 2.00000 11.96540735 10 2.00000 11.96540735 11 2.00000 11.96405754 12 2.00000 11.96405754 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.45327526838443E-10 8.24581369619496E+00 2.05287070015559E+00 3.92134858742423E+00 1.44519155205126E+01 -2.05287070015559E+00 -6.55345324971575E-10 8.37381567182847E+00 -2.59668003404425E+00 3.92134858743424E+00 1.43239135448791E+01 2.59668003404425E+00 3.92134858837878E+00 2.25492611729483E+00 -6.42046912542993E-01 -1.59987798130182E-09 2.04428030994128E+01 6.42046912542993E-01 -2.67313520888612E-10 3.41565275563756E+00 -3.74997142527149E+00 3.92134858704621E+00 1.92820764610700E+01 3.74997142527149E+00 -9.60098675911952E-10 1.22678757848649E+01 5.15335297779623E+00 3.92134858773900E+00 1.04298534318427E+01 -5.15335297779623E+00 3.92134858814017E+00 5.30380081660293E+00 3.51771642038280E+00 -1.36126910123476E-09 1.73939284001047E+01 -3.51771642038280E+00 Reduced coordinates (xred) 1.81644023009255E-01 3.63288046018510E-01 7.24221591136358E-02 8.18355976990745E-01 6.36711953981490E-01 -7.24221591136358E-02 1.84463731853506E-01 3.68927463707011E-01 -9.16069261344617E-02 8.15536268146494E-01 6.31072536292988E-01 9.16069261344617E-02 5.49672945160413E-01 9.93458903208256E-02 -2.26504395308886E-02 4.50327054839587E-01 9.00654109679174E-01 2.26504395308886E-02 7.52421690078874E-02 1.50484338015775E-01 -1.32293294074495E-01 9.24757830992112E-01 8.49515661984225E-01 1.32293294074495E-01 2.70244562082330E-01 5.40489124164661E-01 1.81802462911279E-01 7.29755437917669E-01 4.59510875835339E-01 -1.81802462911279E-01 6.16835494114073E-01 2.33670988228146E-01 1.24099690396625E-01 3.83164505885927E-01 7.66329011771854E-01 -1.24099690396625E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.05708E-02 4.06325E-03 (free atoms) 0.00000000000000E+00 -1.34335174163145E-03 -6.87689830057658E-04 0.00000000000000E+00 1.34335174163145E-03 6.87689830057658E-04 0.00000000000000E+00 -1.31611930711851E-03 7.50839375515825E-04 0.00000000000000E+00 1.31611930711851E-03 -7.50839375515825E-04 0.00000000000000E+00 -1.15645709635764E-04 1.82975804410703E-04 0.00000000000000E+00 1.15645709635764E-04 -1.82975804410703E-04 0.00000000000000E+00 3.37757987479398E-03 9.16675250673337E-03 0.00000000000000E+00 -3.37757987479398E-03 -9.16675250673337E-03 0.00000000000000E+00 4.01619899774907E-05 -1.05707937067041E-02 0.00000000000000E+00 -4.01619899774908E-05 1.05707937067041E-02 0.00000000000000E+00 3.35626103815581E-03 -8.60897654721794E-03 0.00000000000000E+00 -3.35626103815581E-03 8.60897654721794E-03 Reduced forces (fred) 0.00000000000000E+00 3.04910340743433E-02 1.94931816476946E-02 0.00000000000000E+00 -3.04910340743433E-02 -1.94931816476946E-02 0.00000000000000E+00 2.98729196498567E-02 -2.12832118426768E-02 0.00000000000000E+00 -2.98729196498567E-02 2.12832118426768E-02 0.00000000000000E+00 2.62489500238656E-03 -5.18661238921017E-03 0.00000000000000E+00 -2.62489500238656E-03 5.18661238921017E-03 0.00000000000000E+00 -7.66633934058749E-02 -2.59839776485035E-01 0.00000000000000E+00 7.66633934058749E-02 2.59839776485035E-01 0.00000000000000E+00 -9.11585973313210E-04 2.99638576693528E-01 0.00000000000000E+00 9.11585973313210E-04 -2.99638576693528E-01 0.00000000000000E+00 -7.61795042246466E-02 2.44029119380160E-01 0.00000000000000E+00 7.61795042246466E-02 -2.44029119380160E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.08864686902798E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-2.13922E-04 Relative =-1.96502E-07 --- Iteration: ( 3/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1088.6474771668 -1.089E+03 1.909E-07 1.321E-02 ETOT 2 -1088.6474756915 1.475E-06 1.039E-07 3.487E-04 ETOT 3 -1088.6474754870 2.044E-07 4.039E-08 1.057E-04 ETOT 4 -1088.6474754605 2.658E-08 7.903E-08 2.973E-07 ETOT 5 -1088.6474754595 9.695E-10 3.481E-08 9.514E-08 ETOT 6 -1088.6474754604 -9.218E-10 6.797E-08 1.409E-08 ETOT 7 -1088.6474754604 3.638E-12 3.109E-08 3.661E-09 ETOT 8 -1088.6474754604 7.276E-12 5.721E-08 2.165E-09 ETOT 9 -1088.6474754604 -7.731E-12 2.792E-08 4.544E-10 ETOT 10 -1088.6474754604 2.728E-12 5.108E-08 1.992E-10 ETOT 11 -1088.6474754604 -1.000E-11 2.566E-08 9.963E-11 At SCF step 11 nres2 = 9.96E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.18435610E-05 sigma(3 2)= -1.71120601E-07 sigma(2 2)= 6.02183884E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.67012712E-05 sigma(2 1)= 1.89367344E-13 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.80140952 2 2.00000 10.80140952 3 2.00000 10.79679272 4 2.00000 10.79679272 5 2.00000 10.78818712 6 2.00000 10.78818712 7 2.00000 11.95919955 8 2.00000 11.95919955 9 2.00000 11.96457111 10 2.00000 11.96457111 11 2.00000 11.96322830 12 2.00000 11.96322830 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.45124327907803E-10 8.24321767565586E+00 2.05165437779285E+00 3.92134858742402E+00 1.44545115410517E+01 -2.05165437779285E+00 -6.55146388068982E-10 8.37127598856493E+00 -2.59534580521392E+00 3.92134858743405E+00 1.43264532281427E+01 2.59534580521392E+00 3.92134858837879E+00 2.25472066673868E+00 -6.41732332366297E-01 -1.59989412530646E-09 2.04430085499689E+01 6.41732332366297E-01 -2.67589505238177E-10 3.41917957961863E+00 -3.74044344215296E+00 3.92134858704649E+00 1.92785496370890E+01 3.74044344215296E+00 -9.60101735283316E-10 1.22679137472955E+01 5.14238343596116E+00 3.92134858773900E+00 1.04298154694121E+01 -5.14238343596116E+00 3.92134858813989E+00 5.30729730051665E+00 3.50876540312306E+00 -1.36099574834426E-09 1.73904319161909E+01 -3.50876540312306E+00 Reduced coordinates (xred) 1.81586836219460E-01 3.63173672438919E-01 7.23792491087917E-02 8.18413163780540E-01 6.36826327561081E-01 -7.23792491087917E-02 1.84407786097010E-01 3.68815572194020E-01 -9.15598565685914E-02 8.15592213902990E-01 6.31184427805980E-01 9.15598565685914E-02 5.49668419365030E-01 9.93368387300610E-02 -2.26393416202365E-02 4.50331580634969E-01 9.00663161269939E-01 2.26393416202365E-02 7.53198601272809E-02 1.50639720254562E-01 -1.31957161307152E-01 9.24680139872719E-01 8.49360279745438E-01 1.31957161307152E-01 2.70245398342871E-01 5.40490796685742E-01 1.81415474142759E-01 7.29754601657129E-01 4.59509203314258E-01 -1.81415474142759E-01 6.16912516883186E-01 2.33825033766373E-01 1.23783912108122E-01 3.83087483116813E-01 7.66174966233627E-01 -1.23783912108122E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.00432E-02 3.81538E-03 (free atoms) 0.00000000000000E+00 -1.07031963150699E-03 -1.04446255690609E-03 0.00000000000000E+00 1.07031963150699E-03 1.04446255690609E-03 0.00000000000000E+00 -1.06363622739825E-03 1.11504162809830E-03 0.00000000000000E+00 1.06363622739825E-03 -1.11504162809830E-03 0.00000000000000E+00 -1.73990912981045E-04 3.22199552725919E-04 0.00000000000000E+00 1.73990912981045E-04 -3.22199552725919E-04 0.00000000000000E+00 3.02068314691236E-03 8.57022307191253E-03 0.00000000000000E+00 -3.02068314691236E-03 -8.57022307191253E-03 0.00000000000000E+00 6.91695403511718E-05 -1.00432497944138E-02 0.00000000000000E+00 -6.91695403511718E-05 1.00432497944138E-02 0.00000000000000E+00 3.07504175757076E-03 -8.02387268600797E-03 0.00000000000000E+00 -3.07504175757076E-03 8.02387268600797E-03 Reduced forces (fred) 0.00000000000000E+00 2.42938251712718E-02 2.96062228290899E-02 0.00000000000000E+00 -2.42938251712718E-02 -2.96062228290899E-02 0.00000000000000E+00 2.41421270745659E-02 -3.16068495580906E-02 0.00000000000000E+00 -2.41421270745659E-02 3.16068495580906E-02 0.00000000000000E+00 3.94919862901150E-03 -9.13303372185351E-03 0.00000000000000E+00 -3.94919862901150E-03 9.13303372185351E-03 0.00000000000000E+00 -6.85626481180889E-02 -2.42930617554788E-01 0.00000000000000E+00 6.85626481180889E-02 2.42930617554788E-01 0.00000000000000E+00 -1.56999149693503E-03 2.84684873934032E-01 0.00000000000000E+00 1.56999149693503E-03 -2.84684873934032E-01 0.00000000000000E+00 -6.97964651434098E-02 2.27443828525448E-01 0.00000000000000E+00 6.97964651434098E-02 -2.27443828525448E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.83346E-05 7.18785E-06 (free atoms) 8.85964956524007E-17 -4.37615556859283E-06 -1.95865848106824E-06 -8.93729534823251E-17 4.37615556858839E-06 1.95865848106824E-06 8.59247140797898E-17 -4.27816528751235E-06 2.15405264384017E-06 -8.54871728961371E-17 4.27816528750791E-06 -2.15405264384017E-06 6.10622663543836E-18 -3.31646518774153E-07 4.98520059363516E-07 -6.43105607353629E-18 3.31646518776374E-07 -4.98520059363516E-07 -1.17486926406321E-16 5.91287113991368E-06 1.59379887337202E-05 1.18238752122579E-16 -5.91287113991257E-06 -1.59379887337202E-05 -1.49844677500763E-18 6.03730658088608E-08 -1.83346303611043E-05 0.00000000000000E+00 -6.03730658133017E-08 1.83346303611043E-05 -1.18238752122579E-16 5.85535182648478E-06 -1.49751739072740E-05 1.15899485087391E-16 -5.85535182648922E-06 1.49751739072740E-05 Kinetic energy of ions (ekin) [Ha]= 2.11428701606674E-04 Total energy (etotal) [Ha]= -1.08864747546041E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-6.06432E-04 Relative =-5.57051E-07 --- Iteration: ( 4/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1088.6483960535 -1.089E+03 9.029E-07 1.328E-01 ETOT 2 -1088.6483814949 1.456E-05 4.132E-07 3.464E-03 ETOT 3 -1088.6483797380 1.757E-06 9.814E-08 1.053E-03 ETOT 4 -1088.6483791592 5.788E-07 2.945E-07 3.008E-06 ETOT 5 -1088.6483791472 1.205E-08 7.437E-08 1.108E-06 ETOT 6 -1088.6483791585 -1.136E-08 2.145E-07 1.629E-07 ETOT 7 -1088.6483791584 9.913E-11 5.772E-08 4.658E-08 ETOT 8 -1088.6483791584 3.865E-11 1.525E-07 2.595E-08 ETOT 9 -1088.6483791584 -4.911E-11 4.496E-08 4.181E-09 ETOT 10 -1088.6483791585 -3.001E-11 1.147E-07 1.775E-09 ETOT 11 -1088.6483791585 -4.366E-11 3.515E-08 7.686E-10 ETOT 12 -1088.6483791585 -3.502E-11 8.404E-08 4.409E-10 ETOT 13 -1088.6483791586 -2.501E-11 2.905E-08 3.246E-10 ETOT 14 -1088.6483791586 -7.822E-11 6.172E-08 1.807E-10 ETOT 15 -1088.6483791587 -2.092E-11 2.200E-08 1.410E-10 ETOT 16 -1088.6483791587 -3.411E-11 4.399E-08 1.085E-10 ETOT 17 -1088.6483791587 -3.183E-11 1.655E-08 7.662E-11 At SCF step 17 nres2 = 7.66E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.00476029E-05 sigma(3 2)= -4.57363828E-07 sigma(2 2)= 5.79712941E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.30819497E-05 sigma(2 1)= 1.89226793E-13 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.80353532 2 2.00000 10.80353532 3 2.00000 10.79916905 4 2.00000 10.79916905 5 2.00000 10.78987955 6 2.00000 10.78987955 7 2.00000 11.96413408 8 2.00000 11.96413408 9 2.00000 11.96807323 10 2.00000 11.96807323 11 2.00000 11.96703332 12 2.00000 11.96703331 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.44815408523837E-10 8.23927425274623E+00 2.04912320397484E+00 3.92134858742371E+00 1.44584549639614E+01 -2.04912320397484E+00 -6.54842477440041E-10 8.36739731652461E+00 -2.59260787445316E+00 3.92134858743374E+00 1.43303319001830E+01 2.59260787445316E+00 3.92134858837883E+00 2.25429618276325E+00 -6.41012142100481E-01 -1.59992701727677E-09 2.04434330339443E+01 6.41012142100481E-01 -2.68028132712087E-10 3.42478425449352E+00 -3.72502022116802E+00 3.92134858704693E+00 1.92729449622141E+01 3.72502022116802E+00 -9.60108163507054E-10 1.22679992896888E+01 5.12450539874702E+00 3.92134858773901E+00 1.04297299270188E+01 -5.12450539874702E+00 3.92134858813945E+00 5.31290902722602E+00 3.49429496849261E+00 -1.36055684694139E-09 1.73848201894816E+01 -3.49429496849261E+00 Reduced coordinates (xred) 1.81499967994185E-01 3.62999935988371E-01 7.22899531424268E-02 8.18500032005814E-01 6.37000064011629E-01 -7.22899531424268E-02 1.84322344245023E-01 3.68644688490047E-01 -9.14632665314384E-02 8.15677655754977E-01 6.31355311509953E-01 9.14632665314384E-02 5.49659068562327E-01 9.93181371246548E-02 -2.26139344019353E-02 4.50340931437672E-01 9.00681862875345E-01 2.26139344019353E-02 7.54433234663088E-02 1.50886646932618E-01 -1.31413053505267E-01 9.24556676533691E-01 8.49113353067382E-01 1.31413053505267E-01 2.70247282725058E-01 5.40494565450116E-01 1.80784764154222E-01 7.29752717274942E-01 4.59505434549884E-01 -1.80784764154222E-01 6.17036135564505E-01 2.34072271129009E-01 1.23273417161134E-01 3.82963864435495E-01 7.65927728870990E-01 -1.23273417161134E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.20670E-03 3.43287E-03 (free atoms) 0.00000000000000E+00 -6.49228299531554E-04 -1.53078169336632E-03 0.00000000000000E+00 6.49228299531554E-04 1.53078169336632E-03 0.00000000000000E+00 -6.66694137338804E-04 1.61672560550668E-03 0.00000000000000E+00 6.66694137338804E-04 -1.61672560550668E-03 0.00000000000000E+00 -2.61637668809000E-04 5.30315941115189E-04 0.00000000000000E+00 2.61637668809000E-04 -5.30315941115189E-04 0.00000000000000E+00 2.45236899922149E-03 7.61486855677226E-03 0.00000000000000E+00 -2.45236899922149E-03 -7.61486855677226E-03 0.00000000000000E+00 1.16193273162885E-04 -9.20670423476409E-03 0.00000000000000E+00 -1.16193273162885E-04 9.20670423476409E-03 0.00000000000000E+00 2.64278277725550E-03 -7.08440512312071E-03 0.00000000000000E+00 -2.64278277725550E-03 7.08440512312071E-03 Reduced forces (fred) 0.00000000000000E+00 1.47360081425907E-02 4.33913725454591E-02 0.00000000000000E+00 -1.47360081425907E-02 -4.33913725454591E-02 0.00000000000000E+00 1.51324429996826E-02 -4.58275293964700E-02 0.00000000000000E+00 -1.51324429996826E-02 4.58275293964700E-02 0.00000000000000E+00 5.93858095951730E-03 -1.50322783891682E-02 0.00000000000000E+00 -5.93858095951730E-03 1.50322783891682E-02 0.00000000000000E+00 -5.56632074837775E-02 -2.15850241653325E-01 0.00000000000000E+00 5.56632074837775E-02 2.15850241653325E-01 0.00000000000000E+00 -2.63732345105411E-03 2.60972243852739E-01 0.00000000000000E+00 2.63732345105411E-03 -2.60972243852739E-01 0.00000000000000E+00 -5.99851678567238E-02 2.00813782456652E-01 0.00000000000000E+00 5.99851678567238E-02 -2.00813782456652E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.60595E-05 1.40859E-05 (free atoms) 3.42461527511470E-16 -8.17430431090616E-06 -4.68437022594637E-06 -3.42503803096861E-16 8.17430431090393E-06 4.68437022594637E-06 3.34421240584757E-16 -8.02294412982629E-06 5.09019948887079E-06 -3.34177130412172E-16 8.02294412982629E-06 -5.09019948887079E-06 2.49800180540660E-17 -7.87418164475140E-07 1.29346305314013E-06 -2.70215082746254E-17 7.87418164480691E-07 -1.29346305314013E-06 -4.62669349101781E-16 1.14143735699546E-05 3.11890051293295E-05 4.63518112781003E-16 -1.14143735699512E-05 -3.11890051293295E-05 -5.34005171776826E-18 1.54381029808803E-07 -3.60594738115194E-05 3.88578058618805E-18 -1.54381029804362E-07 3.60594738115194E-05 -4.60742555219440E-16 1.13852632788580E-05 -2.92768148627387E-05 4.57692614903737E-16 -1.13852632788580E-05 2.92768148627387E-05 Kinetic energy of ions (ekin) [Ha]= 8.11587931247437E-04 Total energy (etotal) [Ha]= -1.08864837915873E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-9.03698E-04 Relative =-8.30111E-07 --- Iteration: ( 5/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1088.6495094577 -1.089E+03 4.686E-07 5.010E-01 ETOT 2 -1088.6494546240 5.483E-05 2.178E-07 1.300E-02 ETOT 3 -1088.6494482490 6.375E-06 4.839E-08 3.967E-03 ETOT 4 -1088.6494460011 2.248E-06 1.279E-07 1.192E-05 ETOT 5 -1088.6494459386 6.250E-08 3.061E-08 4.933E-06 ETOT 6 -1088.6494459969 -5.833E-08 7.984E-08 6.792E-07 ETOT 7 -1088.6494459959 1.021E-09 2.267E-08 2.208E-07 ETOT 8 -1088.6494459948 1.112E-09 5.092E-08 1.182E-07 ETOT 9 -1088.6494459939 9.513E-10 1.653E-08 1.939E-08 ETOT 10 -1088.6494459934 5.025E-10 3.730E-08 8.244E-09 ETOT 11 -1088.6494459920 1.370E-09 1.580E-08 3.178E-09 ETOT 12 -1088.6494459911 8.426E-10 2.896E-08 1.924E-09 ETOT 13 -1088.6494459901 1.093E-09 1.400E-08 1.246E-09 ETOT 14 -1088.6494459889 1.183E-09 1.982E-08 8.084E-10 ETOT 15 -1088.6494459885 3.674E-10 1.143E-08 6.836E-10 ETOT 16 -1088.6494459876 9.384E-10 1.593E-08 4.900E-10 ETOT 17 -1088.6494459868 8.092E-10 1.206E-08 3.750E-10 ETOT 18 -1088.6494459859 8.129E-10 1.807E-08 2.898E-10 ETOT 19 -1088.6494459854 5.386E-10 1.364E-08 2.415E-10 ETOT 20 -1088.6494459841 1.305E-09 2.050E-08 1.545E-10 ETOT 21 -1088.6494459831 9.877E-10 1.543E-08 9.758E-11 At SCF step 21 nres2 = 9.76E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.76656569E-05 sigma(3 2)= -8.56083981E-07 sigma(2 2)= 5.50075106E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.80669339E-05 sigma(2 1)= 1.89040359E-13 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.80608856 2 2.00000 10.80608856 3 2.00000 10.80203281 4 2.00000 10.80203281 5 2.00000 10.79158346 6 2.00000 10.79158346 7 2.00000 11.97086744 8 2.00000 11.97086744 9 2.00000 11.96570623 10 2.00000 11.96570623 11 2.00000 11.96576978 12 2.00000 11.96576978 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.44443001581903E-10 8.23451353028977E+00 2.04466496199729E+00 3.92134858742334E+00 1.44632156864178E+01 -2.04466496199729E+00 -6.54473737994753E-10 8.36267935756977E+00 -2.58783468258980E+00 3.92134858743337E+00 1.43350498591378E+01 2.58783468258980E+00 3.92134858837888E+00 2.25354232875219E+00 -6.39624348499035E-01 -1.59998614344242E-09 2.04441868879554E+01 6.39624348499035E-01 -2.68598794203473E-10 3.43207585145496E+00 -3.70435892632117E+00 3.92134858704750E+00 1.92656533652526E+01 3.70435892632117E+00 -9.60121608445733E-10 1.22681647584711E+01 5.10029430450807E+00 3.92134858773902E+00 1.04295644582365E+01 -5.10029430450807E+00 3.92134858813887E+00 5.32033865680332E+00 3.47495135226672E+00 -1.35997489916900E-09 1.73773905599043E+01 -3.47495135226672E+00 Reduced coordinates (xred) 1.81395095775229E-01 3.62790191550458E-01 7.21326731394339E-02 8.18604904224771E-01 6.37209808449542E-01 -7.21326731394339E-02 1.84218414047650E-01 3.68436828095300E-01 -9.12948755750175E-02 8.15781585952350E-01 6.31563171904700E-01 9.12948755750175E-02 5.49642462187217E-01 9.92849243744337E-02 -2.25649751523278E-02 4.50357537812783E-01 9.00715075625566E-01 2.25649751523278E-02 7.56039473968310E-02 1.51207894793662E-01 -1.30684154416406E-01 9.24396052603169E-01 8.48792105206338E-01 1.30684154416406E-01 2.70250927776524E-01 5.40501855553048E-01 1.79930633536471E-01 7.29749072223476E-01 4.59498144446952E-01 -1.79930633536471E-01 6.17199800165187E-01 2.34399600330374E-01 1.22591003771904E-01 3.82800199834813E-01 7.65600399669626E-01 -1.22591003771904E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.12089E-03 2.95470E-03 (free atoms) 0.00000000000000E+00 -1.28052686957900E-04 -2.00259040532533E-03 0.00000000000000E+00 1.28052686957900E-04 2.00259040532533E-03 0.00000000000000E+00 -1.62365628025486E-04 2.11612916617570E-03 0.00000000000000E+00 1.62365628025486E-04 -2.11612916617570E-03 0.00000000000000E+00 -3.63840704068543E-04 7.71164727549838E-04 0.00000000000000E+00 3.63840704068543E-04 -7.71164727549838E-04 0.00000000000000E+00 1.71565942380674E-03 6.35564689963042E-03 0.00000000000000E+00 -1.71565942380674E-03 -6.35564689963042E-03 0.00000000000000E+00 1.79875706402384E-04 -8.12088506879289E-03 0.00000000000000E+00 -1.79875706402384E-04 8.12088506879289E-03 0.00000000000000E+00 2.11073673646697E-03 -5.84060472546760E-03 0.00000000000000E+00 -2.11073673646697E-03 5.84060472546760E-03 Reduced forces (fred) 0.00000000000000E+00 2.90650521404224E-03 5.67652113361399E-02 0.00000000000000E+00 -2.90650521404224E-03 -5.67652113361399E-02 0.00000000000000E+00 3.68533105902315E-03 -5.99835687882559E-02 0.00000000000000E+00 -3.68533105902315E-03 5.99835687882559E-02 0.00000000000000E+00 8.25835777896404E-03 -2.18593520761585E-02 0.00000000000000E+00 -8.25835777896404E-03 2.18593520761585E-02 0.00000000000000E+00 -3.89415730296580E-02 -1.80156480564378E-01 0.00000000000000E+00 3.89415730296580E-02 1.80156480564378E-01 0.00000000000000E+00 -4.08277007658530E-03 2.30193731049881E-01 0.00000000000000E+00 4.08277007658530E-03 -2.30193731049881E-01 0.00000000000000E+00 -4.79089308920843E-02 1.65557150723572E-01 0.00000000000000E+00 4.79089308920843E-02 -1.65557150723572E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.26114E-05 2.04426E-05 (free atoms) 6.39960036105826E-16 -1.08801817075999E-05 -8.73676974444515E-06 -6.40043573696403E-16 1.08801817075976E-05 8.73676974444515E-06 6.28031786183767E-16 -1.07457887439488E-05 9.38890328014752E-06 -6.28386231937839E-16 1.07457887439488E-05 -9.38890328014752E-06 6.16173778666962E-17 -1.47292248310893E-06 2.63497983407815E-06 -6.11472227544858E-17 1.47292248310560E-06 -2.63497983407815E-06 -8.93320810799386E-16 1.61203397954024E-05 4.51056447897408E-05 8.93174423310938E-16 -1.61203397954024E-05 -4.51056447897408E-05 -1.17807385491940E-17 3.13763969446157E-07 -5.26114143163692E-05 1.38777878078145E-17 -3.13763969446157E-07 5.26114143163692E-05 -8.90953977261688E-16 1.63016953583406E-05 -4.22675635704189E-05 8.90226195723287E-16 -1.63016953583384E-05 4.22675635704189E-05 Kinetic energy of ions (ekin) [Ha]= 1.70667689624418E-03 Total energy (etotal) [Ha]= -1.08864944598311E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.06682E-03 Relative =-9.79953E-07 --- Iteration: ( 6/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1088.6506819437 -1.089E+03 1.180E-06 1.187E+00 ETOT 2 -1088.6505527292 1.292E-04 2.512E-07 3.037E-02 ETOT 3 -1088.6505378084 1.492E-05 1.353E-07 9.339E-03 ETOT 4 -1088.6505326713 5.137E-06 3.321E-07 2.919E-05 ETOT 5 -1088.6505326066 6.467E-08 1.832E-07 1.023E-05 ETOT 6 -1088.6505328099 -2.033E-07 3.859E-07 1.471E-06 ETOT 7 -1088.6505328850 -7.500E-08 2.449E-07 4.936E-07 ETOT 8 -1088.6505329716 -8.666E-08 5.098E-07 2.499E-07 ETOT 9 -1088.6505331027 -1.311E-07 3.237E-07 4.950E-08 ETOT 10 -1088.6505331587 -5.601E-08 6.687E-07 2.510E-08 ETOT 11 -1088.6505333161 -1.574E-07 4.238E-07 9.190E-09 ETOT 12 -1088.6505334374 -1.214E-07 8.694E-07 5.771E-09 ETOT 13 -1088.6505335293 -9.182E-08 5.496E-07 4.471E-09 ETOT 14 -1088.6505336451 -1.159E-07 1.118E-06 3.736E-09 ETOT 15 -1088.6505337701 -1.250E-07 7.044E-07 3.180E-09 ETOT 16 -1088.6505338061 -3.605E-08 1.422E-06 2.151E-09 ETOT 17 -1088.6505339690 -1.628E-07 8.916E-07 1.100E-09 ETOT 18 -1088.6505340154 -4.642E-08 1.762E-06 1.025E-09 ETOT 19 -1088.6505340596 -4.419E-08 1.111E-06 8.201E-10 ETOT 20 -1088.6505341199 -6.034E-08 2.139E-06 6.771E-10 ETOT 21 -1088.6505342076 -8.770E-08 1.474E-06 5.469E-10 ETOT 22 -1088.6505343394 -1.318E-07 2.617E-06 3.744E-10 ETOT 23 -1088.6505344232 -8.380E-08 1.694E-06 2.780E-10 ETOT 24 -1088.6505346624 -2.392E-07 3.184E-06 9.612E-11 At SCF step 24 nres2 = 9.61E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.48224746E-05 sigma(3 2)= -1.36088758E-06 sigma(2 2)= 5.14957686E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.17163966E-05 sigma(2 1)= 1.88817862E-13 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.80777034 2 2.00000 10.80777034 3 2.00000 10.80570192 4 2.00000 10.80570192 5 2.00000 10.79460200 6 2.00000 10.79460200 7 2.00000 11.97001264 8 2.00000 11.97001264 9 2.00000 11.96908922 10 2.00000 11.96908922 11 2.00000 11.96871861 12 2.00000 11.96871861 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.44057917395533E-10 8.22959160505904E+00 2.03768570201739E+00 3.92134858742296E+00 1.44681376116486E+01 -2.03768570201739E+00 -6.54088257576001E-10 8.35775700001694E+00 -2.58039754121931E+00 3.92134858743299E+00 1.43399722166907E+01 2.58039754121931E+00 3.92134858837898E+00 2.25233044350193E+00 -6.37265752203351E-01 -1.60008094682109E-09 2.04453987732057E+01 6.37265752203351E-01 -2.69261792888045E-10 3.44054760677589E+00 -3.67932574407374E+00 3.92134858704816E+00 1.92571816099317E+01 3.67932574407374E+00 -9.60144127898360E-10 1.22684539591641E+01 5.07049706055461E+00 3.92134858773904E+00 1.04292752575435E+01 -5.07049706055461E+00 3.92134858813818E+00 5.32922020834700E+00 3.45159013301563E+00 -1.35928011652386E-09 1.73685090083606E+01 -3.45159013301563E+00 Reduced coordinates (xred) 1.81286672479142E-01 3.62573344958284E-01 7.18864554518211E-02 8.18713327520858E-01 6.37426655041716E-01 -7.18864554518211E-02 1.84109981228097E-01 3.68219962456194E-01 -9.10325045276625E-02 8.15890018771903E-01 6.31780037543805E-01 9.10325045276625E-02 5.49615766008963E-01 9.92315320179259E-02 -2.24817674587318E-02 4.50384233991037E-01 9.00768467982074E-01 2.24817674587318E-02 7.57905686055002E-02 1.51581137211001E-01 -1.29801021782818E-01 9.24209431394500E-01 8.48418862788999E-01 1.29801021782818E-01 2.70257298473131E-01 5.40514596946261E-01 1.78879432044540E-01 7.29742701526869E-01 4.59485403053739E-01 -1.78879432044540E-01 6.17395448625411E-01 2.34790897250823E-01 1.21766855452400E-01 3.82604551374588E-01 7.65209102749177E-01 -1.21766855452400E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.84696E-03 2.42245E-03 (free atoms) 0.00000000000000E+00 4.41103417109121E-04 -2.30602448815531E-03 0.00000000000000E+00 -4.41103417109121E-04 2.30602448815531E-03 0.00000000000000E+00 3.91366492517383E-04 2.45302347703278E-03 0.00000000000000E+00 -3.91366492517383E-04 -2.45302347703278E-03 0.00000000000000E+00 -4.54463798772071E-04 1.00183092389505E-03 0.00000000000000E+00 4.54463798772071E-04 -1.00183092389505E-03 0.00000000000000E+00 8.70405559664692E-04 4.86700077903599E-03 0.00000000000000E+00 -8.70405559664692E-04 -4.86700077903599E-03 0.00000000000000E+00 2.55414252737244E-04 -6.84695572349888E-03 0.00000000000000E+00 -2.55414252737244E-04 6.84695572349888E-03 0.00000000000000E+00 1.54175301233045E-03 -4.35520632294882E-03 0.00000000000000E+00 -1.54175301233045E-03 4.35520632294882E-03 Reduced forces (fred) 0.00000000000000E+00 -1.00120459181072E-02 6.53663210751197E-02 0.00000000000000E+00 1.00120459181072E-02 -6.53663210751197E-02 0.00000000000000E+00 -8.88313067165219E-03 -6.95331385369628E-02 0.00000000000000E+00 8.88313067165219E-03 6.95331385369628E-02 0.00000000000000E+00 1.03152962433247E-02 -2.83977911642616E-02 0.00000000000000E+00 -1.03152962433247E-02 2.83977911642616E-02 0.00000000000000E+00 -1.97562297019860E-02 -1.37959478413786E-01 0.00000000000000E+00 1.97562297019860E-02 1.37959478413786E-01 0.00000000000000E+00 -5.79732354671768E-03 1.94083067421101E-01 0.00000000000000E+00 5.79732354671768E-03 -1.94083067421101E-01 0.00000000000000E+00 -3.49942923929197E-02 1.23452208038777E-01 0.00000000000000E+00 3.49942923929197E-02 -1.23452208038777E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.75104E-05 2.60672E-05 (free atoms) 8.51351978267439E-16 -1.21033096089840E-05 -1.42968774468111E-05 -8.52096171399808E-16 1.21033096089862E-05 1.42968774468111E-05 8.40743455776818E-16 -1.20503956345819E-05 1.52629165423035E-05 -8.41549052665869E-16 1.20503956345797E-05 -1.52629165423035E-05 1.16018306073329E-16 -2.45717407664658E-06 4.68298737141187E-06 -1.14580924929677E-16 2.45717407663992E-06 -4.68298737141187E-06 -1.26153649948435E-15 1.97041903529638E-05 5.71180963678564E-05 1.26287869051112E-15 -1.97041903529627E-05 -5.71180963678564E-05 -2.48093059117542E-17 5.68336844148920E-07 -6.75104227405055E-05 2.49800180540660E-17 -5.68336844148920E-07 6.75104227405055E-05 -1.27453603226968E-15 2.03889764012188E-05 -5.33810443462257E-05 1.27646971379831E-15 -2.03889764012199E-05 5.33810443462257E-05 Kinetic energy of ions (ekin) [Ha]= 2.76506541299598E-03 Total energy (etotal) [Ha]= -1.08865053466235E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.08868E-03 Relative =-1.00003E-06 --- Iteration: ( 7/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1088.6517674851 -1.089E+03 2.758E-05 2.103E+00 ETOT 2 -1088.6515424841 2.250E-04 2.201E-05 5.210E-02 ETOT 3 -1088.6515131893 2.929E-05 2.097E-06 1.626E-02 ETOT 4 -1088.6514977857 1.540E-05 1.446E-05 5.819E-05 ETOT 5 -1088.6514894378 8.348E-06 1.388E-06 1.899E-05 ETOT 6 -1088.6514821457 7.292E-06 8.330E-06 2.565E-06 ETOT 7 -1088.6514731830 8.963E-06 8.154E-07 1.281E-06 ETOT 8 -1088.6514657859 7.397E-06 4.026E-06 3.884E-07 ETOT 9 -1088.6514501653 1.562E-05 4.697E-07 9.124E-08 ETOT 10 -1088.6514439552 6.210E-06 2.126E-06 7.287E-08 ETOT 11 -1088.6514278374 1.612E-05 2.680E-07 2.016E-08 ETOT 12 -1088.6514123618 1.548E-05 1.449E-06 1.775E-08 ETOT 13 -1088.6514073143 5.048E-06 1.799E-07 1.347E-08 ETOT 14 -1088.6514007799 6.534E-06 5.448E-07 1.310E-08 ETOT 15 -1088.6513777044 2.308E-05 1.053E-07 1.321E-08 ETOT 16 -1088.6513748710 2.833E-06 2.469E-07 1.346E-08 ETOT 17 -1088.6513801046 -5.234E-06 1.043E-07 8.850E-09 ETOT 18 -1088.6513621447 1.796E-05 1.477E-07 6.532E-09 ETOT 19 -1088.6513530184 9.126E-06 7.108E-08 1.507E-08 ETOT 20 -1088.6513515002 1.518E-06 1.287E-07 5.232E-09 ETOT 21 -1088.6513461531 5.347E-06 8.005E-08 7.329E-09 ETOT 22 -1088.6513380568 8.096E-06 1.209E-07 4.569E-09 ETOT 23 -1088.6513330769 4.980E-06 8.912E-08 7.386E-09 ETOT 24 -1088.6513289691 4.108E-06 6.284E-08 4.286E-09 ETOT 25 -1088.6513231976 5.771E-06 6.829E-08 7.261E-09 ETOT 26 -1088.6513180007 5.197E-06 6.430E-08 3.864E-09 ETOT 27 -1088.6513015500 1.645E-05 3.038E-08 7.042E-09 ETOT 28 -1088.6513009564 5.936E-07 5.948E-08 3.326E-09 ETOT 29 -1088.6512816094 1.935E-05 2.219E-08 7.215E-09 ETOT 30 -1088.6512941499 -1.254E-05 5.597E-08 3.315E-09 ETOT 31 -1088.6512956177 -1.468E-06 2.758E-08 6.666E-09 ETOT 32 -1088.6512952500 3.677E-07 2.725E-08 3.017E-09 ETOT 33 -1088.6512912195 4.030E-06 2.062E-08 6.482E-09 ETOT 34 -1088.6512915126 -2.931E-07 2.442E-08 2.791E-09 ETOT 35 -1088.6512856346 5.878E-06 1.391E-08 6.354E-09 ETOT 36 -1088.6512802746 5.360E-06 1.609E-08 2.609E-09 ETOT 37 -1088.6512814016 -1.127E-06 1.326E-08 6.297E-09 ETOT 38 -1088.6512816539 -2.523E-07 1.254E-08 2.478E-09 ETOT 39 -1088.6512807776 8.763E-07 1.045E-08 6.043E-09 ETOT 40 -1088.6512806974 8.024E-08 1.872E-08 2.323E-09 ETOT 41 -1088.6512794798 1.218E-06 5.087E-09 5.846E-09 ETOT 42 -1088.6512777460 1.734E-06 1.382E-08 2.183E-09 ETOT 43 -1088.6512772163 5.297E-07 4.554E-09 5.649E-09 ETOT 44 -1088.6512768199 3.964E-07 1.060E-08 2.045E-09 ETOT 45 -1088.6512767626 5.730E-08 3.832E-09 5.467E-09 ETOT 46 -1088.6512767397 2.294E-08 8.412E-09 1.971E-09 ETOT 47 -1088.6512765172 2.225E-07 2.675E-09 5.275E-09 ETOT 48 -1088.6512760127 5.045E-07 9.950E-09 1.862E-09 ETOT 49 -1088.6512744639 1.549E-06 2.004E-09 5.097E-09 ETOT 50 -1088.6512736281 8.358E-07 5.957E-09 1.763E-09 ETOT 51 -1088.6512722994 1.329E-06 2.331E-09 4.954E-09 ETOT 52 -1088.6512719573 3.421E-07 5.814E-09 1.668E-09 ETOT 53 -1088.6512717264 2.309E-07 1.574E-09 4.795E-09 ETOT 54 -1088.6512715429 1.835E-07 5.219E-09 1.571E-09 ETOT 55 -1088.6512711047 4.382E-07 1.482E-09 4.659E-09 ETOT 56 -1088.6512709877 1.170E-07 3.644E-09 1.453E-09 ETOT 57 -1088.6512700423 9.454E-07 1.370E-09 4.500E-09 ETOT 58 -1088.6512694887 5.536E-07 2.127E-09 1.338E-09 ETOT 59 -1088.6512685509 9.378E-07 9.122E-10 4.297E-09 ETOT 60 -1088.6512679027 6.483E-07 1.770E-09 1.233E-09 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.16708650E-05 sigma(3 2)= -1.97475935E-06 sigma(2 2)= 4.76256135E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.40967821E-05 sigma(2 1)= 1.88571195E-13 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 1.233E-09 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.80891880 2 2.00000 10.80891880 3 2.00000 10.81089047 4 2.00000 10.81089047 5 2.00000 10.79860648 6 2.00000 10.79860648 7 2.00000 11.96975665 8 2.00000 11.96975665 9 2.00000 11.96843346 10 2.00000 11.96843346 11 2.00000 11.97225741 12 2.00000 11.97225741 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.43716250815452E-10 8.22522497543568E+00 2.02780343739255E+00 3.92134858742262E+00 1.44725042412719E+01 -2.02780343739255E+00 -6.53741557018293E-10 8.35332732532653E+00 -2.56987234133751E+00 3.92134858743264E+00 1.43444018913811E+01 2.56987234133751E+00 3.92134858837912E+00 2.25054644354710E+00 -6.33645972498543E-01 -1.60022060921170E-09 2.04471827731605E+01 6.33645972498543E-01 -2.69971695776178E-10 3.44961809188151E+00 -3.65094467612394E+00 3.92134858704887E+00 1.92481111248261E+01 3.65094467612394E+00 -9.60180654492350E-10 1.22689188528072E+01 5.03598997039153E+00 3.92134858773908E+00 1.04288103639004E+01 -5.03598997039153E+00 3.92134858813740E+00 5.33916229246523E+00 3.42523307841513E+00 -1.35850155559315E-09 1.73585669242424E+01 -3.42523307841513E+00 Reduced coordinates (xred) 1.81190481587496E-01 3.62380963174993E-01 7.15378241712400E-02 8.18809518412503E-01 6.37619036825007E-01 -7.15378241712400E-02 1.84012401539660E-01 3.68024803079320E-01 -9.06611914681090E-02 8.15987598460340E-01 6.31975196920680E-01 9.06611914681090E-02 5.49576466924508E-01 9.91529338490166E-02 -2.23540671307384E-02 4.50423533075492E-01 9.00847066150983E-01 2.23540671307384E-02 7.59903790142643E-02 1.51980758028529E-01 -1.28799780828520E-01 9.24009620985735E-01 8.48019241971471E-01 1.28799780828520E-01 2.70267539445667E-01 5.40535078891334E-01 1.77662074334602E-01 7.29732460554333E-01 4.59464921108666E-01 -1.77662074334602E-01 6.17614459170989E-01 2.35228918341977E-01 1.20837018613724E-01 3.82385540829011E-01 7.64771081658023E-01 -1.20837018613724E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.37830E-03 1.85564E-03 (free atoms) 0.00000000000000E+00 8.90919936229013E-05 -1.78090411851532E-03 0.00000000000000E+00 -8.90919936229014E-05 1.78090411851532E-03 0.00000000000000E+00 1.26473749335045E-03 2.59767440592753E-03 0.00000000000000E+00 -1.26473749335045E-03 -2.59767440592753E-03 0.00000000000000E+00 -1.18585488641836E-03 1.14164986473879E-03 0.00000000000000E+00 1.18585488641836E-03 -1.14164986473879E-03 0.00000000000000E+00 -1.26588052889375E-04 3.25223882453062E-03 0.00000000000000E+00 1.26588052889375E-04 -3.25223882453062E-03 0.00000000000000E+00 3.05777509515128E-04 -5.37829880385602E-03 0.00000000000000E+00 -3.05777509515128E-04 5.37829880385602E-03 0.00000000000000E+00 1.01259778741274E-03 -2.66574255326953E-03 0.00000000000000E+00 -1.01259778741274E-03 2.66574255326953E-03 Reduced forces (fred) 0.00000000000000E+00 -2.02218594662926E-03 5.04813157938309E-02 0.00000000000000E+00 2.02218594662926E-03 -5.04813157938309E-02 0.00000000000000E+00 -2.87066691542861E-02 -7.36333981441416E-02 0.00000000000000E+00 2.87066691542861E-02 7.36333981441416E-02 0.00000000000000E+00 2.69162131022336E-02 -3.23610837600338E-02 0.00000000000000E+00 -2.69162131022336E-02 3.23610837600338E-02 0.00000000000000E+00 2.87326134655330E-03 -9.21876104565118E-02 0.00000000000000E+00 -2.87326134655330E-03 9.21876104565118E-02 0.00000000000000E+00 -6.94045511153361E-03 1.52452677001714E-01 0.00000000000000E+00 6.94045511153361E-03 -1.52452677001714E-01 0.00000000000000E+00 -2.29836703841315E-02 7.55628504968807E-02 0.00000000000000E+00 2.29836703841315E-02 -7.55628504968807E-02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.03804E-05 3.08278E-05 (free atoms) 9.46798849286659E-16 -1.16106935676141E-05 -2.10769057559268E-05 -9.47575351517571E-16 1.16106935676186E-05 2.10769057559268E-05 9.42985696364903E-16 -1.16900403040510E-05 2.24529265653633E-05 -9.43134459419071E-16 1.16900403040487E-05 -2.24529265653633E-05 1.92623694772465E-16 -3.74485650635914E-06 7.47297000061473E-06 -1.92405870887428E-16 3.74485650636025E-06 -7.47297000061473E-06 -1.54198410625730E-15 2.19278005331874E-05 6.67678127465343E-05 1.54209978120434E-15 -2.19278005331880E-05 -6.67678127465343E-05 -4.55202586587713E-17 9.42617920105526E-07 -8.03804176456657E-05 4.38538094726937E-17 -9.42617920101085E-07 8.03804176456657E-05 -1.59483537487404E-15 2.35295445773842E-05 -6.21478423144850E-05 1.59570268059380E-15 -2.35295445773831E-05 6.21478423144850E-05 Kinetic energy of ions (ekin) [Ha]= 3.84288274178528E-03 Total energy (etotal) [Ha]= -1.08865126790269E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-7.33240E-04 Relative =-6.73531E-07 --- Iteration: ( 8/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1088.6519309307 -1.089E+03 1.338E-06 3.045E+00 ETOT 2 -1088.6517780636 1.529E-04 2.171E-06 6.949E-02 ETOT 3 -1088.6522441931 -4.661E-04 3.415E-06 2.330E-02 ETOT 4 -1088.6526973669 -4.532E-04 3.948E-06 5.642E-04 ETOT 5 -1088.6534855567 -7.882E-04 4.402E-06 4.882E-04 ETOT 6 -1088.6541562377 -6.707E-04 4.624E-06 3.968E-04 ETOT 7 -1088.6735299354 -1.937E-02 3.529E+00 1.023E-03 ETOT 8 -1088.6546171610 1.891E-02 2.177E-03 3.276E-04 ETOT 9 -1088.6552535546 -6.364E-04 2.293E-04 8.313E-05 ETOT 10 -1088.6555580267 -3.045E-04 1.776E-05 2.066E-04 ETOT 11 -1088.6560625349 -5.045E-04 5.358E-06 9.731E-05 ETOT 12 -1088.6559228040 1.397E-04 6.840E-06 2.018E-04 ETOT 13 -1088.6566848804 -7.621E-04 5.295E-06 7.657E-05 ETOT 14 -1088.6573747989 -6.899E-04 5.479E-06 2.070E-04 ETOT 15 -1088.6573840801 -9.281E-06 5.597E-06 9.563E-05 ETOT 16 -1088.6580162457 -6.322E-04 5.804E-06 1.594E-04 ETOT 17 -1088.6583480946 -3.318E-04 6.921E-06 7.114E-05 ETOT 18 -1088.6580245903 3.235E-04 6.227E-06 2.213E-04 ETOT 19 -1088.6584636417 -4.391E-04 5.736E-06 1.591E-04 ETOT 20 -1088.6598462186 -1.383E-03 4.178E-03 1.242E-04 ETOT 21 -1088.6587669085 1.079E-03 9.973E-04 8.692E-05 ETOT 22 -1088.6601528964 -1.386E-03 7.595E-05 1.023E-04 ETOT 23 -1088.6605009675 -3.481E-04 1.163E-05 7.473E-05 ETOT 24 -1088.6604327353 6.823E-05 6.030E-06 8.732E-05 ETOT 25 -1088.6613687034 -9.360E-04 1.198E-05 2.189E-04 ETOT 26 -1088.6605725235 7.962E-04 5.176E-03 3.400E-04 ETOT 27 -1088.6624402786 -1.868E-03 7.935E-05 2.738E-04 ETOT 28 -1088.6616347742 8.055E-04 1.002E-05 1.129E-04 ETOT 29 -1088.6622391441 -6.044E-04 8.927E-06 1.527E-04 ETOT 30 -1088.6616225940 6.166E-04 1.283E-05 1.603E-04 ETOT 31 -1088.6626824784 -1.060E-03 6.351E-06 2.239E-04 ETOT 32 -1088.6627169763 -3.450E-05 9.866E-06 1.359E-04 ETOT 33 -1088.6631018124 -3.848E-04 8.505E-06 1.073E-04 ETOT 34 -1088.6634175657 -3.158E-04 1.607E-05 1.857E-04 ETOT 35 -1088.6645255444 -1.108E-03 1.387E-05 2.277E-04 ETOT 36 -1088.6635349979 9.905E-04 1.879E-05 1.516E-04 ETOT 37 -1088.6652001159 -1.665E-03 8.018E-06 8.124E-05 ETOT 38 -1088.6635510351 1.649E-03 8.225E-06 3.909E-04 ETOT 39 -1088.6651418444 -1.591E-03 6.810E-06 1.794E-04 ETOT 40 -1088.6641742852 9.676E-04 1.423E-05 3.293E-04 ETOT 41 -1088.6653638267 -1.190E-03 3.017E-05 2.184E-04 ETOT 42 -1088.6649173899 4.464E-04 1.233E-05 3.253E-04 ETOT 43 -1088.6666043647 -1.687E-03 1.073E-05 1.184E-04 ETOT 44 -1088.6661597373 4.446E-04 1.132E-05 1.761E-04 ETOT 45 -1088.6660496405 1.101E-04 7.068E-06 1.871E-04 ETOT 46 -1088.6656306481 4.190E-04 1.091E-05 2.479E-04 ETOT 47 -1088.6664141811 -7.835E-04 1.348E-05 1.759E-04 ETOT 48 -1088.6664046502 9.531E-06 1.342E-05 1.466E-04 ETOT 49 -1088.6668166576 -4.120E-04 1.856E-05 9.954E-05 ETOT 50 -1088.6665468815 2.698E-04 9.557E-06 3.009E-04 ETOT 51 -1088.6674523342 -9.055E-04 6.930E-06 1.337E-04 ETOT 52 -1088.6672863443 1.660E-04 1.187E-05 1.604E-04 ETOT 53 -1088.6675908577 -3.045E-04 6.948E-06 1.648E-04 ETOT 54 -1088.6674670443 1.238E-04 8.356E-06 1.773E-04 ETOT 55 -1088.6686985865 -1.232E-03 1.732E-05 1.376E-04 ETOT 56 -1088.6676912772 1.007E-03 1.213E-05 3.922E-04 ETOT 57 -1088.6679244002 -2.331E-04 3.488E-05 1.242E-04 ETOT 58 -1088.6620395824 5.885E-03 2.435E-01 8.983E-04 ETOT 59 -1088.6691182488 -7.079E-03 9.885E-05 1.886E-04 ETOT 60 -1088.6686151956 5.031E-04 1.180E-05 2.101E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.65927026E-05 sigma(3 2)= -1.18481775E-06 sigma(2 2)= 4.29114203E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.67405671E-05 sigma(2 1)= 1.88173766E-13 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 2.101E-04 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.81625942 2 2.00000 10.81625942 3 2.00000 10.81677223 4 2.00000 10.81677223 5 2.00000 10.80286264 6 2.00000 10.80286264 7 2.00000 11.96957379 8 2.00000 11.96957379 9 2.00000 11.96966776 10 2.00000 11.96966776 11 2.00000 11.97247405 12 2.00000 11.97247404 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.43383358660820E-10 8.22097050180747E+00 2.01567923086521E+00 3.92134858742228E+00 1.44767587149001E+01 -2.01567923086521E+00 -6.53519605376703E-10 8.35048980147263E+00 -2.55607698500024E+00 3.92134858743242E+00 1.43472394152350E+01 2.55607698500024E+00 3.92134858837938E+00 2.24726959637353E+00 -6.28588994326313E-01 -1.60047671308357E-09 2.04504596203341E+01 6.28588994326313E-01 -2.70674702804260E-10 3.45860150029418E+00 -3.62032647603557E+00 3.92134858704957E+00 1.92391277164134E+01 3.62032647603557E+00 -9.60232723002795E-10 1.22695940830002E+01 4.99778328565555E+00 3.92134858773913E+00 1.04281351337074E+01 -4.99778328565555E+00 3.92134858813657E+00 5.34980091677497E+00 3.39704232750238E+00 -1.35766890469141E-09 1.73479282999326E+01 -3.39704232750238E+00 Reduced coordinates (xred) 1.81096761339370E-01 3.62193522678739E-01 7.11101005868060E-02 8.18903238660630E-01 6.37806477321261E-01 -7.11101005868060E-02 1.83949894761409E-01 3.67899789522817E-01 -9.01745122575717E-02 8.16050105238591E-01 6.32100210477183E-01 9.01745122575717E-02 5.49504282453051E-01 9.90085649061024E-02 -2.21756646245329E-02 4.50495717546949E-01 9.00991435093897E-01 2.21756646245329E-02 7.61882712423129E-02 1.52376542484626E-01 -1.27719617251532E-01 9.23811728757687E-01 8.47623457515374E-01 1.27719617251532E-01 2.70282413845360E-01 5.40564827690719E-01 1.76314200549398E-01 7.29717586154640E-01 4.59435172309281E-01 -1.76314200549398E-01 6.17848813546445E-01 2.35697627092891E-01 1.19842491755319E-01 3.82151186453554E-01 7.64302372907109E-01 -1.19842491755319E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.62096E-02 2.65126E-02 (free atoms) 0.00000000000000E+00 7.62095758282804E-02 -4.54647955354511E-02 0.00000000000000E+00 -7.62095758282804E-02 4.54647955354511E-02 0.00000000000000E+00 -2.45990075356972E-02 -4.40935866133511E-03 0.00000000000000E+00 2.45990075356972E-02 4.40935866133511E-03 0.00000000000000E+00 6.30313886772702E-02 2.49458173425953E-03 0.00000000000000E+00 -6.30313886772702E-02 -2.49458173425953E-03 0.00000000000000E+00 8.22818898887984E-03 7.54148659798968E-04 0.00000000000000E+00 -8.22818898887984E-03 -7.54148659798968E-04 0.00000000000000E+00 2.51792069751384E-03 -9.19925162335859E-03 0.00000000000000E+00 -2.51792069751384E-03 9.19925162335859E-03 0.00000000000000E+00 6.05952600319122E-04 -3.77513335590347E-03 0.00000000000000E+00 -6.05952600319122E-04 3.77513335590347E-03 Reduced forces (fred) 0.00000000000000E+00 -1.72978431587045E+00 1.28874018374467E+00 0.00000000000000E+00 1.72978431587045E+00 -1.28874018374467E+00 0.00000000000000E+00 5.58341612045005E-01 1.24987204373859E-01 0.00000000000000E+00 -5.58341612045005E-01 -1.24987204373859E-01 0.00000000000000E+00 -1.43066939234973E+00 -7.07111444077413E-02 0.00000000000000E+00 1.43066939234973E+00 7.07111444077413E-02 0.00000000000000E+00 -1.86761205613490E-01 -2.13770164575419E-02 0.00000000000000E+00 1.86761205613490E-01 2.13770164575419E-02 0.00000000000000E+00 -5.71510821813128E-02 2.60760992934771E-01 0.00000000000000E+00 5.71510821813128E-02 -2.60760992934771E-01 0.00000000000000E+00 -1.37537480402033E-02 1.07009522366686E-01 0.00000000000000E+00 1.37537480402033E-02 -1.07009522366686E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.08922E-05 3.46088E-05 (free atoms) 9.09051644724139E-16 -1.07763790644655E-05 -2.75080889402240E-05 -9.08162434143378E-16 1.07763790644677E-05 2.75080889402240E-05 9.15166468500491E-16 -9.08399818039474E-06 3.04006952738356E-05 -9.14268660778816E-16 9.08399818039252E-06 -3.04006952738356E-05 2.93653990013354E-16 -6.32605891050075E-06 1.08459473462981E-05 -2.92810950216400E-16 6.32605891050186E-06 -1.08459473462981E-05 -1.71608769574051E-15 2.25673668978627E-05 7.37490850477124E-05 1.71529457304587E-15 -2.25673668978610E-05 -7.37490850477124E-05 -7.37494379506642E-17 1.42515479507832E-06 -9.08922186238248E-05 7.43849426498855E-17 -1.42515479507610E-06 9.08922186238248E-05 -1.84130488634082E-15 2.57258855349662E-05 -6.81847568915600E-05 1.84150452023959E-15 -2.57258855349640E-05 6.81847568915600E-05 Kinetic energy of ions (ekin) [Ha]= 4.79989564246943E-03 Total energy (etotal) [Ha]= -1.08866861519561E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.73473E-02 Relative =-1.59345E-05 --- Iteration: ( 9/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -1087.9531382608 -1.088E+03 1.159E+03 2.710E+02 ETOT 2 -1088.5962107437 -6.431E-01 2.062E+01 2.816E+01 ETOT 3 -1088.9669711894 -3.708E-01 1.286E+01 9.564E+00 ETOT 4 -1088.9916806301 -2.471E-02 1.465E+00 3.569E+00 ETOT 5 -1088.8959457181 9.573E-02 2.008E+02 2.626E+00 ETOT 6 -1089.0512449899 -1.553E-01 3.258E+01 2.337E+00 ETOT 7 -1088.9608832873 9.036E-02 4.057E+02 1.345E+00 ETOT 8 -1088.9840992311 -2.322E-02 8.830E+02 2.140E+00 ETOT 9 -1088.8247838700 1.593E-01 1.940E+05 1.503E+00 ETOT 10 -1088.7084226535 1.164E-01 2.142E+01 1.158E+00 ETOT 11 -1088.6815788194 2.684E-02 1.274E+01 8.521E-01 ETOT 12 -1088.6247141931 5.686E-02 5.758E+02 1.233E+00 ETOT 13 -1088.5518108156 7.290E-02 5.163E+00 1.350E+00 ETOT 14 -1088.5124817534 3.933E-02 4.615E+02 9.783E-01 ETOT 15 -1088.5999766625 -8.749E-02 1.288E+04 1.421E+00 ETOT 16 -1088.5225673496 7.741E-02 3.087E+02 1.182E+00 ETOT 17 -1088.4062338167 1.163E-01 8.357E+01 1.188E+00 ETOT 18 -1088.4183871563 -1.215E-02 1.605E+03 6.689E-01 ETOT 19 -1088.4365550686 -1.817E-02 3.329E+00 8.733E-01 ETOT 20 -1088.2412835563 1.953E-01 1.603E+02 8.680E-01 ETOT 21 -1088.2451593609 -3.876E-03 3.742E+01 9.315E-01 ETOT 22 -1088.3189536920 -7.379E-02 7.335E+03 7.018E-01 ETOT 23 -1088.4542451764 -1.353E-01 4.040E+03 1.128E+00 ETOT 24 -1088.2069052722 2.473E-01 1.886E+02 7.889E-01 ETOT 25 -1088.2263834647 -1.948E-02 8.289E+01 8.994E-01 ETOT 26 -1088.1670823144 5.930E-02 4.606E+02 8.490E-01 ETOT 27 -1088.0820940444 8.499E-02 3.087E+00 8.220E-01 ETOT 28 -1088.0452798558 3.681E-02 1.035E+02 8.894E-01 ETOT 29 -1088.0174822571 2.780E-02 2.819E+02 7.540E-01 ETOT 30 -1087.9048465578 1.126E-01 4.719E+01 9.045E-01 ETOT 31 -1087.9795303489 -7.468E-02 6.632E+02 8.820E-01 ETOT 32 -1088.0399778344 -6.045E-02 1.423E+03 4.551E-01 ETOT 33 -1087.8627663967 1.772E-01 8.424E+00 1.437E+00 ETOT 34 -1087.9475053353 -8.474E-02 3.237E+01 1.327E+00 ETOT 35 -1088.0266145601 -7.911E-02 3.227E+03 1.323E+00 ETOT 36 -1087.8744225774 1.522E-01 5.351E+02 8.153E-01 ETOT 37 -1087.7347656743 1.397E-01 1.512E+03 5.267E-01 ETOT 38 -1087.7757575453 -4.099E-02 1.332E+02 5.793E-01 ETOT 39 -1087.7292955270 4.646E-02 1.005E+03 7.097E-01 ETOT 40 -1087.7365817552 -7.286E-03 1.068E+04 7.453E-01 ETOT 41 -1087.6423659937 9.422E-02 3.094E+01 4.653E-01 ETOT 42 -1087.5559566823 8.641E-02 9.081E+02 7.204E-01 ETOT 43 -1087.7147452778 -1.588E-01 8.537E+02 1.440E+00 ETOT 44 -1087.5488220908 1.659E-01 1.909E+02 8.162E-01 ETOT 45 -1087.4346103039 1.142E-01 4.914E+05 6.472E-01 ETOT 46 -1087.5499762103 -1.154E-01 8.353E+02 1.121E+00 ETOT 47 -1087.4642852388 8.569E-02 5.936E+02 8.279E-01 ETOT 48 -1087.5143802884 -5.010E-02 1.583E+01 7.236E-01 ETOT 49 -1087.4056068313 1.088E-01 2.479E+01 7.479E-01 ETOT 50 -1087.3848839433 2.072E-02 1.323E+02 8.269E-01 ETOT 51 -1087.3335883198 5.130E-02 3.582E+00 7.480E-01 ETOT 52 -1087.2712133046 6.238E-02 4.986E+01 9.565E-01 ETOT 53 -1087.4197757617 -1.486E-01 6.222E+02 5.804E-01 ETOT 54 -1087.2689255344 1.509E-01 1.611E+02 5.352E-01 ETOT 55 -1087.3335195715 -6.459E-02 6.693E+01 8.427E-01 ETOT 56 -1087.1588470501 1.747E-01 4.627E+01 1.046E+00 ETOT 57 -1087.2061758673 -4.733E-02 6.501E+01 1.315E+00 ETOT 58 -1087.2052410658 9.348E-04 2.009E+02 7.631E-01 ETOT 59 -1087.2690803782 -6.384E-02 1.025E+02 6.841E-01 ETOT 60 -1087.4229832622 -1.539E-01 7.864E+02 1.234E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.38279430E-04 sigma(3 2)= -3.55747074E-04 sigma(2 2)= 2.22035476E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.66156176E-04 sigma(2 1)= 1.58053215E-13 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 1.234E+00 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 10.98470079 2 2.00000 10.98470079 3 2.00000 10.79427204 4 2.00000 10.79427203 5 2.00000 10.93003392 6 2.00000 10.93003392 7 2.00000 11.95865889 8 2.00000 11.95865889 9 2.00000 11.95155339 10 2.00000 11.95155339 11 2.00000 11.94513151 12 2.00000 11.94513151 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.50558477515977E-10 8.31265462456174E+00 1.94632037080409E+00 3.92134858742946E+00 1.43850745921459E+01 -1.94632037080409E+00 -6.50873813400486E-10 8.31668511595003E+00 -2.54783247547347E+00 3.92134858742977E+00 1.43810441007576E+01 2.54783247547347E+00 3.92134858837342E+00 2.32334160913013E+00 -6.20391640846319E-01 -1.59452320320239E-09 2.03743876075775E+01 6.20391640846319E-01 -2.71820715855574E-10 3.47324487005118E+00 -3.58918951631878E+00 3.92134858705072E+00 1.92244843466564E+01 3.58918951631878E+00 -9.60421414394622E-10 1.22720013266210E+01 4.95324867035607E+00 3.92134858773932E+00 1.04257278900866E+01 -4.95324867035607E+00 3.92134858813570E+00 5.36085636042356E+00 3.36625475863941E+00 -1.35680439847213E-09 1.73368728562840E+01 -3.36625475863941E+00 Reduced coordinates (xred) 1.83116437446149E-01 3.66232874892298E-01 6.86632253895974E-02 8.16883562553851E-01 6.33767125107702E-01 -6.86632253895974E-02 1.83205223671190E-01 3.66410447342379E-01 -8.98836584884002E-02 8.16794776328810E-01 6.33589552657620E-01 8.98836584884002E-02 5.51180045081777E-01 1.02360090163554E-01 -2.18864744490417E-02 4.48819954918223E-01 8.97639909836445E-01 2.18864744490417E-02 7.65108446948639E-02 1.53021689389728E-01 -1.26621152623071E-01 9.23489155305136E-01 8.46978310610272E-01 1.26621152623071E-01 2.70335442137263E-01 5.40670884274525E-01 1.74743086988744E-01 7.29664557862737E-01 4.59329115725475E-01 -1.74743086988744E-01 6.18092349883121E-01 2.36184699766243E-01 1.18756353105307E-01 3.81907650116878E-01 7.63815300233757E-01 -1.18756353105307E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95344E+00 2.16258E+00 (free atoms) 0.00000000000000E+00 -5.95343700327928E+00 3.34360372458332E+00 0.00000000000000E+00 5.95343700327928E+00 -3.34360372458332E+00 0.00000000000000E+00 1.91357134839842E+00 5.44537338447903E-01 0.00000000000000E+00 -1.91357134839842E+00 -5.44537338447902E-01 0.00000000000000E+00 -5.33829116624934E+00 5.79478360837839E-02 0.00000000000000E+00 5.33829116624934E+00 -5.79478360837839E-02 0.00000000000000E+00 -9.03666272215399E-01 -4.18833636372881E-01 0.00000000000000E+00 9.03666272215399E-01 4.18833636372881E-01 0.00000000000000E+00 -1.52780948771827E-01 1.70385321692118E+00 0.00000000000000E+00 1.52780948771827E-01 -1.70385321692118E+00 0.00000000000000E+00 -2.37319028724987E-01 1.06066674668601E+00 0.00000000000000E+00 2.37319028724987E-01 -1.06066674668601E+00 Reduced forces (fred) 0.00000000000000E+00 1.35129501009160E+02 -9.47774300453829E+01 0.00000000000000E+00 -1.35129501009160E+02 9.47774300453829E+01 0.00000000000000E+00 -4.34337243027973E+01 -1.54353965819549E+01 0.00000000000000E+00 4.34337243027973E+01 1.54353965819549E+01 0.00000000000000E+00 1.21167087371470E+02 -1.64258310287550E+00 0.00000000000000E+00 -1.21167087371470E+02 1.64258310287550E+00 0.00000000000000E+00 2.05111723490167E+01 1.18722130197803E+01 0.00000000000000E+00 -2.05111723490167E+01 -1.18722130197803E+01 0.00000000000000E+00 3.46778060469460E+00 -4.82972392592582E+01 0.00000000000000E+00 -3.46778060469460E+00 4.82972392592582E+01 0.00000000000000E+00 5.38660305197181E+00 -3.00655450424302E+01 0.00000000000000E+00 -5.38660305197181E+00 3.00655450424302E+01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.09287E-04 5.64912E-05 (free atoms) 8.43589849677409E-16 1.09287061407575E-04 -1.01853833235585E-04 -8.44324610227432E-16 -1.09287061407575E-04 1.01853833235585E-04 7.11055697786311E-16 -4.58027617206325E-05 2.75498323300544E-05 -7.09987624247788E-16 4.58027617206325E-05 -2.75498323300544E-05 4.95714580495132E-16 9.09939569787921E-05 1.65679145652797E-05 -4.94271614713178E-16 -9.09939569787977E-05 -1.65679145652797E-05 -1.76627328334233E-15 2.95334727121010E-05 7.71939497564528E-05 1.76691994369094E-15 -2.95334727120977E-05 -7.71939497564528E-05 -1.11025321562150E-16 3.85309226731634E-06 -1.03426625044326E-04 1.11577413974828E-16 -3.85309226731856E-06 1.03426625044326E-04 -2.01283434364541E-15 2.71175849479210E-05 -7.37228997196504E-05 2.01369550688376E-15 -2.71175849479199E-05 7.37228997196504E-05 Kinetic energy of ions (ekin) [Ha]= 9.80264966520815E-03 Total energy (etotal) [Ha]= -1.08742298326217E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 1.24563E+00 Relative = 1.14483E-03 --- Iteration: ( 10/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -8902.3586598985 -8.902E+03 6.837E+09 2.678E+06 ETOT 2 -3689.5168829531 5.213E+03 2.186E+08 1.180E+05 ETOT 3 -2778.1512151402 9.114E+02 1.936E+10 1.554E+04 ETOT 4 -2562.3285720924 2.158E+02 4.124E+08 3.776E+03 ETOT 5 -2414.8089333935 1.475E+02 4.068E+08 2.894E+03 ETOT 6 -2291.9976228783 1.228E+02 1.699E+08 1.791E+03 ETOT 7 -2244.5244753302 4.747E+01 6.638E+07 1.328E+03 ETOT 8 -2154.6176456482 8.991E+01 8.260E+06 7.313E+02 ETOT 9 -2134.0397560694 2.058E+01 1.984E+07 5.720E+02 ETOT 10 -2089.7566741172 4.428E+01 8.026E+07 4.142E+02 ETOT 11 -2094.0517245971 -4.295E+00 6.504E+08 3.316E+02 ETOT 12 -2071.9105207094 2.214E+01 1.009E+08 2.957E+02 ETOT 13 -2054.6907584430 1.722E+01 1.249E+08 2.679E+02 ETOT 14 -2061.4410304333 -6.750E+00 2.020E+08 2.422E+02 ETOT 15 -2046.9256744623 1.452E+01 6.031E+09 2.266E+02 ETOT 16 -2035.9934432193 1.093E+01 3.881E+08 2.191E+02 ETOT 17 -2049.5796768026 -1.359E+01 3.773E+08 2.039E+02 ETOT 18 -2034.0035938670 1.558E+01 2.795E+07 2.562E+02 ETOT 19 -2039.3357556649 -5.332E+00 3.339E+07 2.734E+02 ETOT 20 -2045.3485834607 -6.013E+00 1.715E+08 2.540E+02 ETOT 21 -2035.9825845547 9.366E+00 7.935E+07 2.428E+02 ETOT 22 -2030.3744266641 5.608E+00 1.150E+08 2.304E+02 ETOT 23 -2023.0843579060 7.290E+00 2.782E+07 2.266E+02 ETOT 24 -2016.6609936008 6.423E+00 6.047E+08 2.192E+02 ETOT 25 -2024.4069676811 -7.746E+00 8.205E+07 1.961E+02 ETOT 26 -2026.4900646323 -2.083E+00 3.799E+07 1.871E+02 ETOT 27 -2013.0703385419 1.342E+01 1.063E+09 1.708E+02 ETOT 28 -2008.7821199342 4.288E+00 1.184E+09 1.312E+02 ETOT 29 -1997.1453857721 1.164E+01 7.325E+08 1.110E+02 ETOT 30 -1977.6734834310 1.947E+01 8.214E+07 1.051E+02 ETOT 31 -1999.4437441205 -2.177E+01 3.527E+08 9.488E+01 ETOT 32 -1995.3478379101 4.096E+00 4.291E+08 9.998E+01 ETOT 33 -1988.8406302748 6.507E+00 1.231E+07 9.780E+01 ETOT 34 -1982.9403520299 5.900E+00 1.257E+09 9.761E+01 ETOT 35 -1988.7067591241 -5.766E+00 7.524E+07 9.567E+01 ETOT 36 -1976.6256827087 1.208E+01 5.498E+08 9.163E+01 ETOT 37 -1967.1904479007 9.435E+00 1.083E+08 9.846E+01 ETOT 38 -1980.0286602424 -1.284E+01 7.893E+07 8.911E+01 ETOT 39 -1970.2706845583 9.758E+00 6.602E+09 7.863E+01 ETOT 40 -1984.3030592260 -1.403E+01 7.936E+08 7.814E+01 ETOT 41 -1960.6536212447 2.365E+01 9.453E+07 7.367E+01 ETOT 42 -1961.9533586460 -1.300E+00 3.711E+07 6.737E+01 ETOT 43 -1965.5706954009 -3.617E+00 1.078E+09 6.768E+01 ETOT 44 -1967.7718749041 -2.201E+00 2.279E+07 5.808E+01 ETOT 45 -1968.6801455752 -9.083E-01 2.036E+08 5.981E+01 ETOT 46 -1962.7714060570 5.909E+00 1.035E+08 6.775E+01 ETOT 47 -1958.0495319529 4.722E+00 4.691E+07 6.222E+01 ETOT 48 -1968.0835254820 -1.003E+01 4.252E+07 5.845E+01 ETOT 49 -1955.8205749408 1.226E+01 5.448E+08 6.153E+01 ETOT 50 -1948.9270913173 6.893E+00 9.778E+07 5.423E+01 ETOT 51 -1956.2085351116 -7.281E+00 8.371E+07 5.023E+01 ETOT 52 -1948.2068100839 8.002E+00 1.218E+07 5.197E+01 ETOT 53 -1946.6008592915 1.606E+00 7.052E+07 5.017E+01 ETOT 54 -1940.8131952803 5.788E+00 8.743E+07 4.560E+01 ETOT 55 -1944.7830104235 -3.970E+00 2.816E+08 4.943E+01 ETOT 56 -1954.3774512455 -9.594E+00 8.101E+07 4.495E+01 ETOT 57 -1939.2469991862 1.513E+01 1.069E+08 4.073E+01 ETOT 58 -1947.0667766969 -7.820E+00 5.766E+07 4.536E+01 ETOT 59 -1932.7865322881 1.428E+01 2.379E+08 4.797E+01 ETOT 60 -1948.7603133591 -1.597E+01 2.132E+08 4.675E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.89012198E-02 sigma(3 2)= -2.15292192E-03 sigma(2 2)= -1.00265914E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.77862384E-03 sigma(2 1)= -2.07731475E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 4.675E+01 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.28878900 2 2.00000 4.28878900 3 2.00000 2.56386422 4 2.00000 2.56386422 5 2.00000 5.80031030 6 2.00000 5.80031030 7 2.00000 6.33367824 8 2.00000 6.33367824 9 2.00000 4.73453191 10 2.00000 4.73453191 11 2.00000 8.25892261 12 2.00000 8.25892261 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.11936378378490E-11 9.09684912302970E-01 6.08615234679433E+00 3.92134858685009E+00 2.17880443044046E+01 -6.08615234679433E+00 -8.36755740918548E-10 1.06918342560824E+01 -1.85408161899813E+00 3.92134858761565E+00 1.20058949606252E+01 1.85408161899813E+00 3.92134858889340E+00 -4.32084634550843E+00 -5.39245002491586E-01 -2.11450420187507E-09 2.70185755622160E+01 5.39245002491586E-01 -2.24318914289690E-10 2.86627925928688E+00 -3.84615753265196E+00 3.92134858700322E+00 1.98314499574207E+01 3.84615753265196E+00 -9.52385466515664E-10 1.21693144522814E+01 6.08075122596017E+00 3.92134858773128E+00 1.05284147644262E+01 -6.08075122596017E+00 3.92134858814761E+00 5.20866609706752E+00 4.06507279236685E+00 -1.36871493985788E-09 1.74890631196401E+01 -4.06507279236685E+00 Reduced coordinates (xred) 2.00391172089883E-02 4.00782344179769E-02 2.14710207328674E-01 9.79960882791011E-01 9.59921765582023E-01 -2.14710207328674E-01 2.35526517961369E-01 4.71053035922739E-01 -6.54091823759641E-02 7.64473482038630E-01 5.28946964077261E-01 6.54091823759641E-02 4.04817651487183E-01 -1.90364697025634E-01 -1.90237443443070E-02 5.95182348512817E-01 1.19036469702563E+00 1.90237443443070E-02 6.31402205903716E-02 1.26280441180743E-01 -1.35686593795078E-01 9.36859779409628E-01 8.73719558819257E-01 1.35686593795078E-01 2.68073390428054E-01 5.36146780856108E-01 2.14519663992255E-01 7.31926609571946E-01 4.63853219143892E-01 -2.14519663992255E-01 6.14739806069091E-01 2.29479612138181E-01 1.43409591531990E-01 3.85260193930909E-01 7.70520387861819E-01 -1.43409591531990E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.08863E+01 1.01110E+01 (free atoms) 0.00000000000000E+00 -2.33092074284150E+00 7.52198217560757E+00 0.00000000000000E+00 2.33092074284150E+00 -7.52198217560757E+00 0.00000000000000E+00 4.91674094807682E+00 1.85981158019212E+01 0.00000000000000E+00 -4.91674094807682E+00 -1.85981158019212E+01 0.00000000000000E+00 -7.38872328353727E+00 -9.68717821064774E+00 0.00000000000000E+00 7.38872328353727E+00 9.68717821064774E+00 0.00000000000000E+00 1.88125042941500E+01 6.10461998790989E+00 0.00000000000000E+00 -1.88125042941500E+01 -6.10461998790989E+00 0.00000000000000E+00 -3.49443546885730E+00 -1.08477386837340E+01 0.00000000000000E+00 3.49443546885730E+00 1.08477386837340E+01 0.00000000000000E+00 2.08862986272149E+01 -1.73890838949085E+01 0.00000000000000E+00 -2.08862986272149E+01 1.73890838949085E+01 Reduced forces (fred) 0.00000000000000E+00 5.29066078466233E+01 -2.13217294325184E+02 0.00000000000000E+00 -5.29066078466233E+01 2.13217294325184E+02 0.00000000000000E+00 -1.11598854668146E+02 -5.27180181799858E+02 0.00000000000000E+00 1.11598854668146E+02 5.27180181799858E+02 0.00000000000000E+00 1.67707240346912E+02 2.74591707278721E+02 0.00000000000000E+00 -1.67707240346912E+02 -2.74591707278721E+02 0.00000000000000E+00 -4.27001128356765E+02 -1.73040898837340E+02 0.00000000000000E+00 4.27001128356765E+02 1.73040898837340E+02 0.00000000000000E+00 7.93157500373816E+01 3.07488829100500E+02 0.00000000000000E+00 -7.93157500373816E+01 -3.07488829100500E+02 0.00000000000000E+00 -4.74071550579816E+02 4.92909093947242E+02 0.00000000000000E+00 4.74071550579816E+02 -4.92909093947242E+02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.13911E-03 3.24355E-03 (free atoms) -8.55251099744905E-15 -9.13910698688063E-03 5.08809139491141E-03 8.55149284717527E-15 9.13910698688063E-03 -5.08809139491141E-03 3.58466345157879E-15 2.92668056826217E-03 8.77494207502640E-04 -3.58379992349001E-15 -2.92668056826217E-03 -8.77494207502639E-04 -7.12041536843344E-15 -8.21014492735246E-03 1.11679989793409E-04 7.12244692678789E-15 8.21014492735245E-03 -1.11679989793409E-04 -2.31141749757905E-15 -7.40402801259120E-04 -2.82288820770492E-04 2.31092922575726E-15 7.40402801259119E-04 2.82288820770492E-04 -3.01554981557634E-16 -1.25349538398438E-04 1.35370992538077E-03 3.01425551185730E-16 1.25349538398438E-04 -1.35370992538077E-03 -2.12330153459561E-15 -1.76418524634306E-04 8.35038081080582E-04 2.12162992957391E-15 1.76418524634308E-04 -8.35038081080582E-04 Kinetic energy of ions (ekin) [Ha]= 2.44066103136619E+01 Total energy (etotal) [Ha]= -1.94876031335910E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-8.61337E+02 Relative =-5.67382E-01 --- Iteration: ( 11/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -7199.9251955061 -7.200E+03 3.828E+09 4.110E+05 ETOT 2 -4432.5959859838 2.767E+03 1.079E+09 4.085E+04 ETOT 3 -2956.2635027155 1.476E+03 1.068E+10 1.048E+04 ETOT 4 -2196.3347466675 7.599E+02 8.944E+08 6.500E+03 ETOT 5 -1864.1623239812 3.322E+02 1.291E+08 5.087E+03 ETOT 6 -1747.5859846394 1.166E+02 7.051E+08 3.881E+03 ETOT 7 -1712.3021610559 3.528E+01 3.137E+08 2.742E+03 ETOT 8 -1693.9078528138 1.839E+01 8.019E+09 2.327E+03 ETOT 9 -1679.1900988819 1.472E+01 3.338E+08 1.890E+03 ETOT 10 -1675.6886792882 3.501E+00 3.381E+08 1.387E+03 ETOT 11 -1689.4743977708 -1.379E+01 2.245E+09 1.107E+03 ETOT 12 -1685.9299305633 3.544E+00 1.218E+08 9.829E+02 ETOT 13 -1693.9464791729 -8.017E+00 1.899E+08 8.832E+02 ETOT 14 -1695.5399763582 -1.593E+00 1.580E+08 8.675E+02 ETOT 15 -1687.4944667907 8.046E+00 1.010E+09 8.910E+02 ETOT 16 -1705.7040056143 -1.821E+01 5.185E+07 9.219E+02 ETOT 17 -1711.6437274994 -5.940E+00 2.810E+08 9.209E+02 ETOT 18 -1728.2999021740 -1.666E+01 1.219E+09 1.039E+03 ETOT 19 -1708.5736427739 1.973E+01 2.513E+09 9.084E+02 ETOT 20 -1697.9677228679 1.061E+01 4.057E+08 7.291E+02 ETOT 21 -1700.7567817112 -2.789E+00 2.826E+08 6.058E+02 ETOT 22 -1716.7392242738 -1.598E+01 1.836E+08 5.343E+02 ETOT 23 -1729.2390175423 -1.250E+01 1.576E+08 3.407E+02 ETOT 24 -1732.9667596236 -3.728E+00 2.293E+09 2.336E+02 ETOT 25 -1737.8447574813 -4.878E+00 5.682E+07 1.793E+02 ETOT 26 -1760.1601039169 -2.232E+01 3.707E+08 1.555E+02 ETOT 27 -1766.3537057088 -6.194E+00 1.160E+09 1.152E+02 ETOT 28 -1774.5187620596 -8.165E+00 4.244E+08 9.471E+01 ETOT 29 -1801.3556702538 -2.684E+01 2.283E+08 9.748E+01 ETOT 30 -1773.0591965140 2.830E+01 7.078E+07 9.598E+01 ETOT 31 -1770.2902377896 2.769E+00 1.379E+08 8.423E+01 ETOT 32 -1786.9040740552 -1.661E+01 9.956E+08 1.008E+02 ETOT 33 -1775.4738628916 1.143E+01 2.768E+09 1.029E+02 ETOT 34 -1784.4296647958 -8.956E+00 7.170E+09 8.352E+01 ETOT 35 -1789.7716377836 -5.342E+00 1.922E+08 8.558E+01 ETOT 36 -1780.4036557222 9.368E+00 4.721E+08 8.272E+01 ETOT 37 -1801.7263543095 -2.132E+01 1.574E+09 7.621E+01 ETOT 38 -1799.7415752046 1.985E+00 3.838E+08 6.933E+01 ETOT 39 -1793.7884084469 5.953E+00 1.108E+09 6.386E+01 ETOT 40 -1800.0839298842 -6.296E+00 2.612E+08 6.544E+01 ETOT 41 -1814.3561004558 -1.427E+01 2.097E+09 6.358E+01 ETOT 42 -1787.7620731258 2.659E+01 1.404E+08 6.546E+01 ETOT 43 -1810.2463152083 -2.248E+01 3.336E+08 5.798E+01 ETOT 44 -1799.3363991031 1.091E+01 1.965E+09 5.001E+01 ETOT 45 -1804.5996930278 -5.263E+00 1.888E+08 4.296E+01 ETOT 46 -1813.1812821809 -8.582E+00 8.481E+08 3.835E+01 ETOT 47 -1840.5364309400 -2.736E+01 2.516E+08 3.781E+01 ETOT 48 -1827.0623357870 1.347E+01 1.304E+08 3.539E+01 ETOT 49 -1828.4187933069 -1.356E+00 2.560E+08 4.288E+01 ETOT 50 -1809.0788384136 1.934E+01 3.206E+09 3.682E+01 ETOT 51 -1835.4418547992 -2.636E+01 4.903E+08 4.375E+01 ETOT 52 -1811.8286985575 2.361E+01 2.687E+08 3.787E+01 ETOT 53 -1829.6766540533 -1.785E+01 2.927E+08 3.679E+01 ETOT 54 -1817.8259130233 1.185E+01 5.359E+08 3.192E+01 ETOT 55 -1826.9122926921 -9.086E+00 6.013E+08 2.888E+01 ETOT 56 -1821.6690575802 5.243E+00 1.407E+09 2.758E+01 ETOT 57 -1832.0429495461 -1.037E+01 1.183E+10 2.284E+01 ETOT 58 -1820.8946356984 1.115E+01 2.892E+09 2.806E+01 ETOT 59 -1837.7037645117 -1.681E+01 5.142E+08 2.492E+01 ETOT 60 -1842.0472436769 -4.343E+00 2.847E+09 2.575E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.80892812E-02 sigma(3 2)= 1.02098738E-02 sigma(2 2)= -1.44784911E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.32459393E-02 sigma(2 1)= -5.14421693E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 2.575E+01 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.08817738 2 2.00000 2.08817738 3 2.00000 2.35316743 4 2.00000 2.35316743 5 2.00000 1.26701832 6 2.00000 1.26701832 7 2.00000 3.95581925 8 2.00000 3.95581925 9 2.00000 4.00751601 10 2.00000 4.00751601 11 2.00000 2.80303961 12 2.00000 2.80303961 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 7.37816495397184E-10 -9.42763080459580E+00 1.96952459490124E+01 3.92134858604108E+00 3.21253600213034E+01 -1.96952459490124E+01 -1.50704090001829E-09 1.92565628579562E+01 2.22524373312873E+01 3.92134858828594E+00 3.44116635875135E+00 -2.22524373312873E+01 3.92134859014133E+00 -2.02665391724268E+01 -1.26530787236997E+01 -3.36243310628264E-09 4.29642683891343E+01 1.26530787236997E+01 -1.18956614493660E-09 1.51999555368942E+01 9.60868415046768E-02 3.92134858796846E+00 7.49777367981340E+00 -9.60868415046768E-02 -7.56229818384152E-10 9.66289454498411E+00 -2.53628985871973E-01 3.92134858753513E+00 1.30348346717235E+01 2.53628985871973E-01 3.92134858703513E+00 1.94236279513817E+01 -7.19761647417710E+00 -2.56235605382602E-10 3.27410126532592E+00 7.19761647417710E+00 Reduced coordinates (xred) -2.07677841130826E-01 -4.15355682261651E-01 6.94818351586126E-01 1.20767784113083E+00 1.41535568226165E+00 -6.94818351586126E-01 4.24195801132865E-01 8.48391602265731E-01 7.85032178086301E-01 5.75804198867135E-01 1.51608397734269E-01 -7.85032178086301E-01 5.35557989318876E-02 -8.92888402136225E-01 -4.46381391938464E-01 9.46444201068112E-01 1.89288840213622E+00 4.46381391938464E-01 3.34834277732630E-01 6.69668555465260E-01 3.38979777131165E-03 6.65165722267370E-01 3.30331444534740E-01 -3.38979777131165E-03 2.12860380276969E-01 4.25720760553938E-01 -8.94764525074958E-03 7.87139619723031E-01 5.74279239446062E-01 8.94764525074958E-03 9.27876017154265E-01 8.55752034308530E-01 -2.53920972953763E-01 7.21239828457351E-02 1.44247965691470E-01 2.53920972953763E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83426E+01 6.91445E+00 (free atoms) -2.19732179364054E-27 -1.83425802784978E+01 -6.55962196962175E+00 -2.19732179364054E-27 1.83425802784978E+01 6.55962196962175E+00 -2.19732179364054E-27 8.10752390920707E+00 5.48328321859437E+00 -2.19732179364054E-27 -8.10752390920707E+00 -5.48328321859437E+00 -8.78928717456218E-27 4.70836034386150E+00 1.67461093347195E+00 4.39464358728109E-27 -4.70836034386150E+00 -1.67461093347195E+00 -2.19732179364054E-27 1.02983363667172E+01 5.98165162040466E+00 2.41705397300460E-26 -1.02983363667172E+01 -5.98165162040466E+00 -2.19732179364054E-27 -5.79571768848955E+00 -4.67956610507082E+00 -2.19732179364054E-27 5.79571768848955E+00 4.67956610507082E+00 -2.19732179364054E-27 1.25102808699822E+01 -2.54758327314892E+00 -2.19732179364054E-27 -1.25102808699822E+01 2.54758327314892E+00 Reduced forces (fred) 0.00000000000000E+00 4.16334920297064E+02 1.85938335867675E+02 0.00000000000000E+00 -4.16334920297064E+02 -1.85938335867675E+02 0.00000000000000E+00 -1.84022382309165E+02 -1.55428553882866E+02 0.00000000000000E+00 1.84022382309165E+02 1.55428553882866E+02 5.16987882845642E-26 -1.06869088139653E+02 -4.74683406509694E+01 -5.16987882845642E-26 1.06869088139653E+02 4.74683406509694E+01 0.00000000000000E+00 -2.33748850234320E+02 -1.69555250773446E+02 -2.06795153138257E-25 2.33748850234320E+02 1.69555250773446E+02 0.00000000000000E+00 1.31549630709818E+02 1.32646475389773E+02 0.00000000000000E+00 -1.31549630709818E+02 -1.32646475389773E+02 0.00000000000000E+00 -2.83954967611813E+02 7.22135203045777E+01 0.00000000000000E+00 2.83954967611813E+02 -7.22135203045777E+01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.10003E-02 1.47724E-02 (free atoms) 7.15237840963412E-13 -2.21753567864469E-02 2.21861569727604E-02 -7.15237313819728E-13 2.21753567864469E-02 -2.21861569727604E-02 -2.29045787136679E-13 1.36748471775078E-02 3.10003372584509E-02 2.29045671318318E-13 -1.36748471775078E-02 -3.10003372584509E-02 6.42535469275174E-13 -2.82373509769461E-02 -1.50408588535668E-02 -6.42534161877871E-13 2.82373509769461E-02 1.50408588535668E-02 5.79443510186599E-14 1.46583883335538E-02 4.60659544727932E-03 -5.79453152127485E-14 -1.46583883335538E-02 -4.60659544727932E-03 9.80962321295257E-15 -3.26138347704615E-03 -6.50859707028506E-03 -9.80937553407557E-15 3.26138347704615E-03 6.50859707028506E-03 1.38067335342384E-14 1.75784644886976E-02 -1.32048390410206E-02 -1.38068543883803E-14 -1.75784644886976E-02 1.32048390410206E-02 Kinetic energy of ions (ekin) [Ha]= 5.80738360024328E+02 Total energy (etotal) [Ha]= -1.84204724367693E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 1.06713E+02 Relative = 5.63010E-02 List of stopped atoms (ionmov=7) : 5 6 --- Iteration: ( 12/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -3774.9021684083 -3.775E+03 1.457E+08 1.884E+05 ETOT 2 -2728.2359160106 1.047E+03 2.741E+08 4.050E+04 ETOT 3 -2263.8557364202 4.644E+02 2.627E+08 1.480E+04 ETOT 4 -2013.9108402616 2.499E+02 1.168E+09 8.072E+03 ETOT 5 -1872.2196286634 1.417E+02 1.339E+08 4.791E+03 ETOT 6 -1768.3600744795 1.039E+02 7.598E+08 2.787E+03 ETOT 7 -1769.4521255965 -1.092E+00 1.013E+10 2.200E+03 ETOT 8 -1773.7860656322 -4.334E+00 3.480E+08 2.047E+03 ETOT 9 -1749.7484729203 2.404E+01 2.512E+09 2.516E+03 ETOT 10 -1747.9382920825 1.810E+00 3.309E+09 2.165E+03 ETOT 11 -1773.6255729825 -2.569E+01 3.560E+08 1.761E+03 ETOT 12 -1751.2724114543 2.235E+01 3.130E+08 1.600E+03 ETOT 13 -1779.8610457133 -2.859E+01 1.359E+08 1.572E+03 ETOT 14 -1763.7732286904 1.609E+01 2.407E+08 1.548E+03 ETOT 15 -1791.2032838337 -2.743E+01 7.420E+08 1.685E+03 ETOT 16 -1790.9950637799 2.082E-01 3.355E+08 2.119E+03 ETOT 17 -1790.2180985134 7.770E-01 8.799E+07 1.437E+03 ETOT 18 -1791.0804618912 -8.624E-01 1.966E+07 1.317E+03 ETOT 19 -1804.3749795029 -1.329E+01 1.432E+08 1.378E+03 ETOT 20 -1835.9286026557 -3.155E+01 1.617E+09 1.299E+03 ETOT 21 -1781.5775459731 5.435E+01 1.423E+09 1.203E+03 ETOT 22 -1773.1161690408 8.461E+00 1.044E+09 1.230E+03 ETOT 23 -1775.3635890219 -2.247E+00 2.125E+09 1.396E+03 ETOT 24 -1789.0635049558 -1.370E+01 4.920E+08 1.288E+03 ETOT 25 -1771.4087112009 1.765E+01 7.311E+07 1.197E+03 ETOT 26 -1769.4179305907 1.991E+00 5.818E+08 1.150E+03 ETOT 27 -1789.3609742464 -1.994E+01 5.152E+08 1.069E+03 ETOT 28 -1776.1285609771 1.323E+01 1.495E+08 9.684E+02 ETOT 29 -1775.6192261141 5.093E-01 4.875E+08 9.341E+02 ETOT 30 -1787.9474457529 -1.233E+01 2.910E+09 8.689E+02 ETOT 31 -1789.1147842666 -1.167E+00 1.302E+09 8.072E+02 ETOT 32 -1776.7644889805 1.235E+01 3.211E+08 6.275E+02 ETOT 33 -1780.2159368723 -3.451E+00 3.959E+08 4.886E+02 ETOT 34 -1778.3518954632 1.864E+00 3.315E+09 4.127E+02 ETOT 35 -1775.6688910128 2.683E+00 5.745E+09 3.438E+02 ETOT 36 -1785.4451063239 -9.776E+00 4.414E+08 3.066E+02 ETOT 37 -1785.7734736381 -3.284E-01 8.735E+08 3.000E+02 ETOT 38 -1786.4766486757 -7.032E-01 2.465E+08 2.891E+02 ETOT 39 -1795.7067388470 -9.230E+00 1.436E+09 2.917E+02 ETOT 40 -1805.1611863989 -9.454E+00 4.332E+08 2.906E+02 ETOT 41 -1801.6466124548 3.515E+00 1.070E+09 3.008E+02 ETOT 42 -1791.8665461783 9.780E+00 2.392E+08 2.935E+02 ETOT 43 -1787.3377154835 4.529E+00 2.397E+08 2.725E+02 ETOT 44 -1790.9402128091 -3.602E+00 3.855E+08 2.622E+02 ETOT 45 -1809.1539494154 -1.821E+01 2.696E+08 2.355E+02 ETOT 46 -1804.8105830455 4.343E+00 2.108E+09 2.178E+02 ETOT 47 -1808.7579458395 -3.947E+00 3.927E+08 2.003E+02 ETOT 48 -1803.1208614083 5.637E+00 4.278E+08 1.850E+02 ETOT 49 -1811.0879513441 -7.967E+00 3.957E+08 1.586E+02 ETOT 50 -1818.9143144203 -7.826E+00 3.823E+08 1.509E+02 ETOT 51 -1823.1577256021 -4.243E+00 4.215E+07 1.501E+02 ETOT 52 -1808.5538794524 1.460E+01 1.817E+09 1.368E+02 ETOT 53 -1805.1334478588 3.420E+00 1.038E+09 1.344E+02 ETOT 54 -1813.0194740089 -7.886E+00 1.968E+08 1.243E+02 ETOT 55 -1826.6903083567 -1.367E+01 1.278E+08 1.345E+02 ETOT 56 -1814.3380363335 1.235E+01 4.754E+08 1.247E+02 ETOT 57 -1817.7252283406 -3.387E+00 1.610E+08 1.216E+02 ETOT 58 -1832.5412678550 -1.482E+01 1.353E+09 1.293E+02 ETOT 59 -1814.8341026724 1.771E+01 3.307E+09 1.165E+02 ETOT 60 -1827.1712995923 -1.234E+01 1.889E+09 1.112E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.29600566E-02 sigma(3 2)= -1.09028938E-02 sigma(2 2)= 4.84512067E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.73203154E-03 sigma(2 1)= -7.09063283E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 1.112E+02 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.07241673 2 2.00000 1.07241673 3 2.00000 1.55124157 4 2.00000 1.55124157 5 2.00000 3.34439606 6 2.00000 3.34439606 7 2.00000 4.76901742 8 2.00000 4.76901742 9 2.00000 3.26221172 10 2.00000 3.26221172 11 2.00000 2.18741137 12 2.00000 2.18741137 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.35396042786201E-09 -4.28560264392893E+01 2.50465724960349E+01 3.92134858342494E+00 6.55537556559969E+01 -2.50465724960349E+01 -2.97609057618514E-09 3.80276789844028E+01 5.32617436261040E+01 3.92134858975499E+00 -1.53299497676952E+01 -5.32617436261040E+01 3.92134858990939E+00 -1.73029123726212E+01 -1.15990128750322E+01 -3.13049633786510E-09 4.00006415893288E+01 1.15990128750322E+01 -2.70921265969009E-09 3.46175947406455E+01 8.15295680246983E+00 3.92134858948811E+00 -1.19198655239379E+01 -8.15295680246983E+00 -2.48068803139735E-10 3.16974826037155E+00 -9.80696336838911E+00 3.92134858702697E+00 1.95279809563360E+01 9.80696336838911E+00 3.92134858524918E+00 4.22440929396793E+01 -2.02127232978496E+01 1.52971969678738E-09 -1.95463637229717E+01 2.02127232978496E+01 Reduced coordinates (xred) -9.44059778626299E-01 -1.88811955725260E+00 8.83605021213256E-01 1.94405977862630E+00 2.88811955725260E+00 -8.83605021213256E-01 8.37697873239472E-01 1.67539574647894E+00 1.87899338777987E+00 1.62302126760528E-01 -6.75395746478944E-01 -1.87899338777987E+00 1.18840452993758E-01 -7.62319094012483E-01 -4.09195550373936E-01 8.81159547006242E-01 1.76231909401248E+00 4.09195550373936E-01 7.62578370949190E-01 1.52515674189838E+00 2.87623928165723E-01 2.37421629050809E-01 -5.25156741898381E-01 -2.87623928165723E-01 6.98252285527824E-02 1.39650457105565E-01 -3.45974766668570E-01 9.30174771447217E-01 8.60349542894435E-01 3.45974766668570E-01 1.43057971871001E+00 1.86115943742001E+00 -7.13074166183877E-01 -4.30579718710007E-01 -8.61159437420014E-01 7.13074166183877E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.71699E+01 1.17586E+01 (free atoms) 0.00000000000000E+00 -1.52117838329785E+01 1.86077849530276E+01 0.00000000000000E+00 1.52117838329785E+01 -1.86077849530276E+01 0.00000000000000E+00 -1.00465704292730E+01 9.47425229400003E+00 0.00000000000000E+00 1.00465704292730E+01 -9.47425229400003E+00 0.00000000000000E+00 2.71699167127920E+01 -1.79454220530607E+01 0.00000000000000E+00 -2.71699167127920E+01 1.79454220530607E+01 0.00000000000000E+00 7.76613868062997E-02 5.86837171177735E+00 0.00000000000000E+00 -7.76613868062997E-02 -5.86837171177735E+00 0.00000000000000E+00 -1.89561576636729E+01 5.41387838502256E+00 0.00000000000000E+00 1.89561576636729E+01 -5.41387838502256E+00 0.00000000000000E+00 6.75977293398593E+00 -1.38346776758545E+01 0.00000000000000E+00 -6.75977293398593E+00 1.38346776758545E+01 Reduced forces (fred) 0.00000000000000E+00 3.45272950344036E+02 -5.27454262512786E+02 0.00000000000000E+00 -3.45272950344036E+02 5.27454262512786E+02 0.00000000000000E+00 2.28034335160220E+02 -2.68556132242854E+02 0.00000000000000E+00 -2.28034335160220E+02 2.68556132242854E+02 0.00000000000000E+00 -6.16695412387452E+02 5.08678995289967E+02 0.00000000000000E+00 6.16695412387452E+02 -5.08678995289967E+02 0.00000000000000E+00 -1.76273712832338E+00 -1.66344230718487E+02 0.00000000000000E+00 1.76273712832338E+00 1.66344230718487E+02 0.00000000000000E+00 4.30261733639265E+02 -1.53461211966628E+02 0.00000000000000E+00 -4.30261733639265E+02 1.53461211966628E+02 0.00000000000000E+00 -1.53431495622042E+02 3.92156279161676E+02 0.00000000000000E+00 1.53431495622042E+02 -3.92156279161676E+02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.88948E-02 2.87266E-02 (free atoms) 1.73547045897796E-12 -5.47071391894903E-02 2.37005251865507E-02 -1.73546843562633E-12 5.47071391894904E-02 -2.37005251865507E-02 -1.07021106404445E-12 3.41698059104005E-02 6.88947815563777E-02 1.07021058681767E-12 -3.41698059104005E-02 -6.88947815563777E-02 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.14718308727948E-12 3.96891443516982E-02 1.49988929189022E-02 1.14718234911493E-12 -3.96891443516982E-02 -1.49988929189022E-02 2.55239572076796E-13 -1.12494577398873E-02 -1.98596432429366E-02 -2.55239163138299E-13 1.12494577398873E-02 1.98596432429366E-02 -1.37571010139226E-12 4.62942835532648E-02 -3.03472451127706E-02 1.37571080609398E-12 -4.62942835532648E-02 3.03472451127706E-02 Kinetic energy of ions (ekin) [Ha]= 2.45605583508427E+03 Total energy (etotal) [Ha]= -1.82717129959227E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 1.48759E+01 Relative = 8.10851E-03 --- Iteration: ( 13/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -3702.3634269257 -3.702E+03 2.993E+09 2.343E+05 ETOT 2 -2417.4284192714 1.285E+03 5.732E+08 5.058E+04 ETOT 3 -1886.6965709175 5.307E+02 3.191E+08 1.594E+04 ETOT 4 -1715.2103317924 1.715E+02 4.079E+09 8.070E+03 ETOT 5 -1630.7551033545 8.446E+01 1.576E+09 4.933E+03 ETOT 6 -1596.0269846763 3.473E+01 4.009E+08 2.960E+03 ETOT 7 -1598.7111817307 -2.684E+00 2.296E+08 1.635E+03 ETOT 8 -1622.2293318804 -2.352E+01 3.994E+08 1.228E+03 ETOT 9 -1629.3550633511 -7.126E+00 3.397E+09 1.064E+03 ETOT 10 -1652.2834447464 -2.293E+01 1.336E+10 1.205E+03 ETOT 11 -1646.5239689957 5.759E+00 2.688E+08 1.184E+03 ETOT 12 -1695.1031279896 -4.858E+01 3.158E+08 1.241E+03 ETOT 13 -1694.4059025679 6.972E-01 1.172E+09 1.338E+03 ETOT 14 -1704.3732362105 -9.967E+00 4.841E+08 1.515E+03 ETOT 15 -1727.0937886979 -2.272E+01 2.817E+08 1.794E+03 ETOT 16 -1709.1637351203 1.793E+01 2.684E+09 1.698E+03 ETOT 17 -1719.0201142617 -9.856E+00 2.589E+08 1.327E+03 ETOT 18 -1719.7136786909 -6.936E-01 1.571E+09 1.021E+03 ETOT 19 -1745.8849134143 -2.617E+01 4.611E+09 8.484E+02 ETOT 20 -1747.0472826008 -1.162E+00 2.257E+08 6.440E+02 ETOT 21 -1761.2948642994 -1.425E+01 1.048E+10 4.923E+02 ETOT 22 -1761.4079184968 -1.131E-01 2.064E+09 2.574E+02 ETOT 23 -1756.6300281869 4.778E+00 2.750E+08 1.209E+02 ETOT 24 -1789.6827383961 -3.305E+01 1.880E+09 8.180E+01 ETOT 25 -1769.1690207716 2.051E+01 1.349E+08 5.554E+01 ETOT 26 -1768.5159154015 6.531E-01 3.320E+09 3.679E+01 ETOT 27 -1774.5630905741 -6.047E+00 1.327E+09 3.290E+01 ETOT 28 -1781.1275023554 -6.564E+00 1.351E+10 3.692E+01 ETOT 29 -1776.0797853541 5.048E+00 1.049E+09 3.723E+01 ETOT 30 -1776.0625942839 1.719E-02 1.734E+09 3.974E+01 ETOT 31 -1779.6983512200 -3.636E+00 2.980E+08 4.865E+01 ETOT 32 -1788.2669388833 -8.569E+00 3.269E+07 5.402E+01 ETOT 33 -1788.5864947538 -3.196E-01 7.835E+08 5.541E+01 ETOT 34 -1781.8440082647 6.742E+00 4.114E+08 4.888E+01 ETOT 35 -1792.3490168272 -1.051E+01 1.285E+09 4.363E+01 ETOT 36 -1793.2540533175 -9.050E-01 7.771E+08 3.716E+01 ETOT 37 -1803.3846006520 -1.013E+01 3.712E+08 3.287E+01 ETOT 38 -1784.4864300537 1.890E+01 3.982E+08 3.275E+01 ETOT 39 -1801.0953961965 -1.661E+01 9.197E+08 2.645E+01 ETOT 40 -1803.4983955114 -2.403E+00 1.761E+09 1.890E+01 ETOT 41 -1790.5064703146 1.299E+01 3.337E+08 1.825E+01 ETOT 42 -1810.9111238634 -2.040E+01 9.268E+08 1.704E+01 ETOT 43 -1799.3226810327 1.159E+01 1.442E+09 1.749E+01 ETOT 44 -1807.0861352715 -7.763E+00 7.092E+08 1.715E+01 ETOT 45 -1815.6642967197 -8.578E+00 7.330E+08 1.671E+01 ETOT 46 -1812.1979874644 3.466E+00 7.094E+08 1.968E+01 ETOT 47 -1818.0241444165 -5.826E+00 5.127E+08 1.833E+01 ETOT 48 -1819.3944554418 -1.370E+00 2.807E+09 1.754E+01 ETOT 49 -1824.3936221348 -4.999E+00 5.990E+09 1.663E+01 ETOT 50 -1810.3403143925 1.405E+01 2.616E+08 1.683E+01 ETOT 51 -1827.5841546455 -1.724E+01 2.251E+09 1.448E+01 ETOT 52 -1801.6617880617 2.592E+01 1.689E+09 1.377E+01 ETOT 53 -1826.1032791242 -2.444E+01 7.172E+08 1.418E+01 ETOT 54 -1822.4785500905 3.625E+00 4.825E+08 1.389E+01 ETOT 55 -1818.2004712099 4.278E+00 2.954E+09 1.371E+01 ETOT 56 -1824.0939186230 -5.893E+00 4.000E+09 1.279E+01 ETOT 57 -1810.0686917011 1.403E+01 1.013E+09 1.556E+01 ETOT 58 -1808.8248733094 1.244E+00 1.687E+09 1.337E+01 ETOT 59 -1824.3669454794 -1.554E+01 4.817E+08 1.287E+01 ETOT 60 -1846.5832252749 -2.222E+01 2.329E+07 1.256E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.20101816E-02 sigma(3 2)= 3.25488388E-03 sigma(2 2)= -4.92908608E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.11121714E-03 sigma(2 1)= -7.01629298E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 1.256E+01 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.16624346 2 2.00000 1.16624346 3 2.00000 1.95400232 4 2.00000 1.95400232 5 2.00000 0.33239414 6 2.00000 0.33239414 7 2.00000 1.89968398 8 2.00000 1.89968398 9 2.00000 0.54480855 10 2.00000 0.54480855 11 2.00000 4.29692105 12 2.00000 4.29692105 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 7.46878811313794E-09 -9.54342096636430E+01 5.38228394232931E+01 3.92134857931011E+00 1.18131938880351E+02 -5.38228394232931E+01 -3.45533819711614E-09 4.41513836147665E+01 9.61979824222636E+01 3.92134859023424E+00 -2.14536543980589E+01 -9.61979824222636E+01 3.92134858700064E+00 1.98643383802636E+01 -3.31360529936936E+01 -2.21745030271814E-10 2.83339083644398E+00 3.31360529936936E+01 -4.23304081150044E-09 5.40886552316161E+01 2.02465299903188E+01 3.92134859101194E+00 -3.13909260149085E+01 -2.02465299903188E+01 1.28057487545623E-09 -1.63628554016080E+01 -1.56362288915807E+01 3.92134858549832E+00 3.90605846183156E+01 1.56362288915807E+01 3.92134858309932E+00 6.97144333203043E+01 -4.27443520393380E+01 3.67958061849088E-09 -4.70167041035967E+01 4.27443520393380E+01 Reduced coordinates (xred) -2.10228540380583E+00 -4.20457080761166E+00 1.89878799496041E+00 3.10228540380583E+00 5.20457080761166E+00 -1.89878799496041E+00 9.72594729482168E-01 1.94518945896434E+00 3.39371865401356E+00 2.74052705178320E-02 -9.45189458964336E-01 -3.39371865401356E+00 9.37584266483399E-01 8.75168532966798E-01 -1.16898960179287E+00 6.24157335166009E-02 1.24831467033202E-01 1.16898960179287E+00 1.19149926222139E+00 2.38299852444279E+00 7.14266814927377E-01 -1.91499262221394E-01 -1.38299852444279E+00 -7.14266814927377E-01 -3.60451374791349E-01 -7.20902749582697E-01 -5.51622397181399E-01 1.36045137479135E+00 1.72090274958270E+00 5.51622397181399E-01 2.03571382966777E+00 3.07142765933555E+00 -1.50795579301101E+00 -1.03571382966777E+00 -2.07142765933555E+00 1.50795579301101E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.49213E+01 1.72777E+01 (free atoms) 6.09756797735251E-26 -2.87830460166892E+01 2.84829488834565E+01 -4.44957663212210E-26 2.87830460166892E+01 -2.84829488834565E+01 8.23995672615204E-27 -1.54943835124523E+01 -3.08440378932504E+01 -1.15359394166129E-26 1.54943835124523E+01 3.08440378932503E+01 8.23995672615204E-27 8.14112616169292E+00 -1.47005670177417E+00 -1.81279047975345E-26 -8.14112616169292E+00 1.47005670177417E+00 8.23995672615204E-27 1.13524624837985E+00 3.49212630254243E+01 8.23995672615204E-27 -1.13524624837985E+00 -3.49212630254243E+01 8.23995672615204E-27 1.48080073766866E+01 -5.13443031954047E+00 8.23995672615204E-27 -1.48080073766866E+01 5.13443031954047E+00 -4.44957663212210E-26 3.13761972675875E+01 -4.77608661555107E+00 8.23995672615204E-27 -3.13761972675875E+01 4.77608661555107E+00 Reduced forces (fred) -4.13590306276514E-25 6.53309784518845E+02 -8.07374592700703E+02 4.13590306276514E-25 -6.53309784518845E+02 8.07374592700703E+02 0.00000000000000E+00 3.51687321345460E+02 8.74301766758852E+02 1.55096364853693E-25 -3.51687321345460E+02 -8.74301766758852E+02 0.00000000000000E+00 -1.84785077137160E+02 4.16700684924947E+01 2.06795153138257E-25 1.84785077137160E+02 -4.16700684924947E+01 0.00000000000000E+00 -2.57675119400090E+01 -9.89874349987760E+02 0.00000000000000E+00 2.57675119400090E+01 9.89874349987760E+02 0.00000000000000E+00 -3.36108141675041E+02 1.45540007284740E+02 0.00000000000000E+00 3.36108141675041E+02 -1.45540007284740E+02 4.13590306276514E-25 -7.12168429429702E+02 1.35382435354983E+02 0.00000000000000E+00 7.12168429429702E+02 -1.35382435354983E+02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.07508E-01 4.49775E-02 (free atoms) 4.28144815299213E-12 -1.07508223573809E-01 4.26594918428510E-02 -4.28144575348455E-12 1.07508223573809E-01 -4.26594918428510E-02 -2.67417050325614E-12 3.11185259460128E-02 9.24319313637204E-02 2.67416810917354E-12 -3.11185259460128E-02 -9.24319313637204E-02 1.65043256838970E-13 5.01635969408630E-02 -2.56037178374923E-02 -1.65045950603588E-13 -5.01635969408630E-02 2.56037178374923E-02 -3.10611647098038E-12 4.86108746184024E-02 2.51880539360177E-02 3.10611814047235E-12 -4.86108746184024E-02 -2.51880539360177E-02 8.80395545780763E-13 -3.25321874332402E-02 -1.92282498821359E-02 -8.80394646074478E-13 3.25321874332402E-02 1.92282498821359E-02 -3.62304464207597E-12 6.28635067111532E-02 -4.44334194564511E-02 3.62304433989438E-12 -6.28635067111532E-02 4.44334194564511E-02 Kinetic energy of ions (ekin) [Ha]= 5.72018981179694E+03 Total energy (etotal) [Ha]= -1.84658322527489E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.94119E+01 Relative =-1.05679E-02 List of stopped atoms (ionmov=7) : 3 4 9 10 --- Iteration: ( 14/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -4940.9766653633 -4.941E+03 6.753E+08 2.718E+05 ETOT 2 -3370.6130869378 1.570E+03 4.005E+09 5.965E+04 ETOT 3 -2670.1479965576 7.005E+02 1.145E+09 1.815E+04 ETOT 4 -2383.9131094101 2.862E+02 9.240E+07 1.309E+04 ETOT 5 -2213.0610649864 1.709E+02 1.158E+08 1.174E+04 ETOT 6 -2077.9563696193 1.351E+02 1.620E+09 9.663E+03 ETOT 7 -1962.9770216406 1.150E+02 2.608E+08 6.918E+03 ETOT 8 -1905.7457200307 5.723E+01 5.941E+09 5.208E+03 ETOT 9 -1884.5269116546 2.122E+01 3.816E+08 3.813E+03 ETOT 10 -1879.0890458795 5.438E+00 7.078E+08 3.541E+03 ETOT 11 -1869.2660592846 9.823E+00 3.400E+08 3.329E+03 ETOT 12 -1862.3135422300 6.953E+00 2.369E+07 3.159E+03 ETOT 13 -1888.5461726588 -2.623E+01 1.211E+08 3.092E+03 ETOT 14 -1882.1127207942 6.433E+00 3.333E+09 3.226E+03 ETOT 15 -1897.2496064413 -1.514E+01 2.433E+08 3.195E+03 ETOT 16 -1884.0692995112 1.318E+01 4.067E+08 3.307E+03 ETOT 17 -1885.9603017509 -1.891E+00 2.069E+09 3.407E+03 ETOT 18 -1895.7848722316 -9.825E+00 2.630E+09 3.165E+03 ETOT 19 -1890.6422890411 5.143E+00 3.737E+08 3.064E+03 ETOT 20 -1864.7427555641 2.590E+01 5.298E+08 2.723E+03 ETOT 21 -1875.2623484301 -1.052E+01 8.497E+08 2.493E+03 ETOT 22 -1884.7094533120 -9.447E+00 1.372E+09 2.383E+03 ETOT 23 -1866.5073622797 1.820E+01 4.797E+08 2.021E+03 ETOT 24 -1884.6930637848 -1.819E+01 4.443E+09 1.844E+03 ETOT 25 -1878.9339235095 5.759E+00 4.684E+08 1.656E+03 ETOT 26 -1867.0996315850 1.183E+01 1.092E+09 1.296E+03 ETOT 27 -1871.3858075872 -4.286E+00 1.561E+08 1.118E+03 ETOT 28 -1873.2294769411 -1.844E+00 4.532E+08 1.042E+03 ETOT 29 -1874.8598745190 -1.630E+00 1.868E+09 9.888E+02 ETOT 30 -1878.1311453746 -3.271E+00 2.182E+09 9.128E+02 ETOT 31 -1894.4984697663 -1.637E+01 2.510E+08 8.572E+02 ETOT 32 -1873.6718247147 2.083E+01 3.810E+09 8.497E+02 ETOT 33 -1891.1592718906 -1.749E+01 6.421E+09 8.813E+02 ETOT 34 -1887.2170988526 3.942E+00 1.364E+08 9.356E+02 ETOT 35 -1897.7216474810 -1.050E+01 8.276E+08 8.724E+02 ETOT 36 -1886.1499613837 1.157E+01 7.479E+07 8.177E+02 ETOT 37 -1897.0548600312 -1.090E+01 1.047E+09 7.576E+02 ETOT 38 -1889.4549290925 7.600E+00 4.644E+08 7.004E+02 ETOT 39 -1891.2479819829 -1.793E+00 8.651E+08 6.484E+02 ETOT 40 -1902.4035155392 -1.116E+01 5.367E+08 6.158E+02 ETOT 41 -1904.0730585170 -1.670E+00 2.584E+08 5.643E+02 ETOT 42 -1898.0604430142 6.013E+00 6.416E+08 5.207E+02 ETOT 43 -1905.2742169090 -7.214E+00 1.586E+08 4.570E+02 ETOT 44 -1911.8029954530 -6.529E+00 1.841E+08 4.229E+02 ETOT 45 -1918.0307061412 -6.228E+00 5.786E+08 4.055E+02 ETOT 46 -1917.1532612805 8.774E-01 6.196E+08 3.819E+02 ETOT 47 -1911.4109503194 5.742E+00 1.037E+09 3.493E+02 ETOT 48 -1911.7616323367 -3.507E-01 1.571E+08 3.703E+02 ETOT 49 -1911.7507929672 1.084E-02 1.662E+09 3.727E+02 ETOT 50 -1904.4236650002 7.327E+00 1.984E+10 3.456E+02 ETOT 51 -1942.8378335290 -3.841E+01 1.261E+09 3.291E+02 ETOT 52 -1925.9799747522 1.686E+01 1.004E+09 3.147E+02 ETOT 53 -1931.6798362932 -5.700E+00 4.377E+09 3.175E+02 ETOT 54 -1929.1518063609 2.528E+00 6.069E+08 2.836E+02 ETOT 55 -1925.4752062270 3.677E+00 7.996E+07 2.912E+02 ETOT 56 -1939.0890129212 -1.361E+01 4.434E+08 2.844E+02 ETOT 57 -1921.5145408612 1.757E+01 1.531E+09 2.803E+02 ETOT 58 -1929.6002503564 -8.086E+00 6.818E+08 2.690E+02 ETOT 59 -1918.4567758251 1.114E+01 2.459E+08 2.558E+02 ETOT 60 -1939.4755369982 -2.102E+01 4.799E+08 2.645E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.24522605E-01 sigma(3 2)= 5.52802847E-02 sigma(2 2)= 3.13276357E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.27006475E-02 sigma(2 1)= -9.56075252E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 2.645E+02 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.06187521 2 2.00000 2.26807288 3 2.00000 0.58925603 4 2.00000 0.58925603 5 2.00000 1.93490628 6 2.00000 1.93490628 7 2.00000 0.54195747 8 2.00000 0.54195747 9 2.00000 1.21082470 10 2.00000 1.21082470 11 2.00000 1.75021692 12 2.00000 1.75021692 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.44193623774953E-08 -1.84246750636893E+02 1.18455678270989E+02 3.92134857235954E+00 2.06944479853600E+02 -1.18455678270989E+02 -2.69207462660481E-09 3.43986104898641E+01 7.67835343684246E+01 3.92134858947097E+00 -1.17008812731565E+01 -7.67835343684246E+01 3.92134858328982E+00 6.72802778108733E+01 -5.65237158856487E+01 3.48907993024363E-09 -4.45825485941658E+01 5.65237158856487E+01 -5.81798402894098E-09 7.43406226622317E+01 5.63615493416206E+01 3.92134859259688E+00 -5.16428934455241E+01 -5.63615493416206E+01 8.81989027045436E-10 -1.12698301045545E+01 -1.74021507228021E+01 3.92134858589691E+00 3.39675593212621E+01 1.74021507228021E+01 3.92134857926035E+00 1.18767659546968E+02 -6.85613289489015E+01 7.51854078712353E-09 -9.60699303302604E+01 6.85613289489015E+01 Reduced coordinates (xred) -4.05870448267728E+00 -8.11740896535457E+00 4.17893634460514E+00 5.05870448267728E+00 9.11740896535457E+00 -4.17893634460514E+00 7.57754446743147E-01 1.51550889348629E+00 2.70880642551715E+00 2.42245553256853E-01 -5.15508893486294E-01 -2.70880642551715E+00 1.98209270558548E+00 2.96418541117095E+00 -1.99407081276679E+00 -9.82092705585476E-01 -1.96418541117095E+00 1.99407081276679E+00 1.63762246770285E+00 3.27524493540571E+00 1.98834982349376E+00 -6.37622467702854E-01 -2.27524493540571E+00 -1.98834982349376E+00 -2.48258977736392E-01 -4.96517955472784E-01 -6.13921436196990E-01 1.24825897773639E+00 1.49651795547278E+00 6.13921436196990E-01 3.11628946254994E+00 5.23257892509988E+00 -2.41873951136003E+00 -2.11628946254994E+00 -4.23257892509988E+00 2.41873951136003E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.73790E+01 1.65496E+01 (free atoms) -5.49330448410138E-28 6.16856088309928E+00 2.05335339232920E+01 -5.49330448410138E-28 -6.16856088309928E+00 -2.05335339232920E+01 -5.49330448410138E-28 9.52353419435029E+00 1.21172222174836E+01 6.04263493251149E-27 -9.52353419435029E+00 -1.21172222174836E+01 2.10393561741082E-25 -5.73789754110575E+01 7.33900940792755E+00 -2.11492222637902E-25 5.73789754110575E+01 -7.33900940792755E+00 -1.37332612102534E-26 1.09715642598760E+00 5.94891074828515E+00 1.26346003134331E-26 -1.09715642598760E+00 -5.94891074828515E+00 -5.49330448410138E-28 -5.96264885470270E+00 1.41481724071913E+00 -5.49330448410138E-28 5.96264885470270E+00 -1.41481724071913E+00 -5.49330448410138E-28 -2.69039921830902E+01 -9.41305545126647E+00 -5.49330448410138E-28 2.69039921830902E+01 9.41305545126647E+00 Reduced forces (fred) 0.00000000000000E+00 -1.40012324581362E+02 -5.82041334830080E+02 0.00000000000000E+00 1.40012324581362E+02 5.82041334830080E+02 0.00000000000000E+00 -2.16162600329419E+02 -3.43473472235419E+02 -5.16987882845642E-26 2.16162600329419E+02 3.43473472235419E+02 -1.65436122510606E-24 1.30237244661231E+03 -2.08030768014814E+02 1.65436122510606E-24 -1.30237244661231E+03 2.08030768014814E+02 1.03397576569128E-25 -2.49029594654373E+01 -1.68627181548581E+02 -1.03397576569128E-25 2.49029594654373E+01 1.68627181548581E+02 0.00000000000000E+00 1.35338589118354E+02 -4.01042566956614E+01 0.00000000000000E+00 -1.35338589118354E+02 4.01042566956614E+01 0.00000000000000E+00 6.10659529420200E+02 2.66821453148398E+02 0.00000000000000E+00 -6.10659529420200E+02 -2.66821453148398E+02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.76738E-01 6.58706E-02 (free atoms) 8.41371547735090E-12 -1.76738405247004E-01 1.16761382218692E-01 -8.41372416182651E-12 1.76738405247004E-01 -1.16761382218692E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -3.92586352315760E-12 1.05728987729368E-01 -5.61558787632706E-02 3.92586283173986E-12 -1.05728987729368E-01 5.61558787632706E-02 -3.80434563004367E-12 4.96537849019828E-02 6.02607406739385E-02 3.80434295177423E-12 -4.96537849019828E-02 -6.02607406739385E-02 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -4.91976515082371E-12 9.56544582591108E-02 -6.04357570638148E-02 4.91976793528808E-12 -9.56544582591108E-02 6.04357570638148E-02 Kinetic energy of ions (ekin) [Ha]= 1.19203284797127E+04 Total energy (etotal) [Ha]= -1.93947553699821E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-9.28923E+01 Relative =-4.90707E-02 List of stopped atoms (ionmov=7) : 3 4 5 6 9 10 11 12 --- Iteration: ( 15/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -4988.1106189898 -4.988E+03 5.065E+08 1.909E+05 ETOT 2 -3845.7672791830 1.142E+03 5.114E+08 4.129E+04 ETOT 3 -3149.2904654477 6.965E+02 6.847E+08 1.311E+04 ETOT 4 -2662.7288324402 4.866E+02 6.993E+09 8.877E+03 ETOT 5 -2372.4001552358 2.903E+02 7.263E+08 7.688E+03 ETOT 6 -2229.6575963783 1.427E+02 1.165E+09 7.633E+03 ETOT 7 -2274.6431677629 -4.499E+01 5.036E+08 1.052E+04 ETOT 8 -1912.8514142877 3.618E+02 9.374E+07 5.128E+03 ETOT 9 -1826.6715314183 8.618E+01 4.141E+08 4.384E+03 ETOT 10 -1828.6689598370 -1.997E+00 2.978E+08 4.523E+03 ETOT 11 -1838.3646569136 -9.696E+00 1.326E+09 4.748E+03 ETOT 12 -1822.8964305375 1.547E+01 1.413E+09 4.954E+03 ETOT 13 -1839.3300277098 -1.643E+01 9.297E+07 5.095E+03 ETOT 14 -1890.4154934237 -5.109E+01 9.040E+08 6.029E+03 ETOT 15 -1823.7166980012 6.670E+01 1.833E+09 4.248E+03 ETOT 16 -1796.3292179507 2.739E+01 1.295E+07 4.266E+03 ETOT 17 -1761.2483422904 3.508E+01 2.765E+08 4.348E+03 ETOT 18 -1744.7092050277 1.654E+01 2.471E+08 4.186E+03 ETOT 19 -1787.9573247188 -4.325E+01 6.003E+07 4.769E+03 ETOT 20 -1818.8782250675 -3.092E+01 1.789E+08 4.944E+03 ETOT 21 -1870.1414217262 -5.126E+01 1.185E+09 5.155E+03 ETOT 22 -1866.1057555934 4.036E+00 1.184E+09 4.600E+03 ETOT 23 -1839.7141209076 2.639E+01 1.559E+09 4.251E+03 ETOT 24 -1775.2629297418 6.445E+01 6.377E+07 3.708E+03 ETOT 25 -1747.4163492575 2.785E+01 2.449E+08 3.147E+03 ETOT 26 -1698.7113468231 4.871E+01 1.699E+09 2.624E+03 ETOT 27 -1677.7491443111 2.096E+01 9.633E+07 2.315E+03 ETOT 28 -1662.2420603531 1.551E+01 1.886E+08 2.169E+03 ETOT 29 -1653.3645361703 8.878E+00 1.907E+09 1.958E+03 ETOT 30 -1625.6891161770 2.768E+01 3.806E+07 1.783E+03 ETOT 31 -1604.3553925802 2.133E+01 1.247E+09 1.665E+03 ETOT 32 -1604.5303876155 -1.750E-01 3.575E+08 1.561E+03 ETOT 33 -1595.6334720467 8.897E+00 5.540E+09 1.455E+03 ETOT 34 -1600.6388813739 -5.005E+00 7.783E+08 1.362E+03 ETOT 35 -1577.8525987638 2.279E+01 2.185E+09 1.327E+03 ETOT 36 -1595.5993863470 -1.775E+01 2.339E+08 1.258E+03 ETOT 37 -1593.0182724441 2.581E+00 1.457E+09 1.241E+03 ETOT 38 -1586.1658131857 6.852E+00 1.924E+08 1.221E+03 ETOT 39 -1580.6646735770 5.501E+00 4.861E+08 1.282E+03 ETOT 40 -1596.6618484912 -1.600E+01 3.791E+09 1.317E+03 ETOT 41 -1603.2785768672 -6.617E+00 6.059E+07 1.324E+03 ETOT 42 -1593.0111424537 1.027E+01 1.075E+08 1.317E+03 ETOT 43 -1601.3427269048 -8.332E+00 2.206E+08 1.310E+03 ETOT 44 -1598.3603705721 2.982E+00 1.040E+08 1.307E+03 ETOT 45 -1599.7291766639 -1.369E+00 1.148E+09 1.255E+03 ETOT 46 -1587.0515556121 1.268E+01 1.059E+09 1.193E+03 ETOT 47 -1582.6799191827 4.372E+00 2.109E+08 1.144E+03 ETOT 48 -1584.6557042663 -1.976E+00 5.337E+08 1.082E+03 ETOT 49 -1565.5390303942 1.912E+01 1.229E+08 9.756E+02 ETOT 50 -1571.3357557714 -5.797E+00 1.533E+09 8.624E+02 ETOT 51 -1557.6772571515 1.366E+01 2.751E+08 8.193E+02 ETOT 52 -1576.6918904465 -1.901E+01 5.772E+08 7.513E+02 ETOT 53 -1568.1165337716 8.575E+00 6.557E+09 7.641E+02 ETOT 54 -1577.0643954809 -8.948E+00 4.394E+08 7.244E+02 ETOT 55 -1565.8840745922 1.118E+01 1.665E+08 6.947E+02 ETOT 56 -1561.7020305163 4.182E+00 1.432E+09 6.845E+02 ETOT 57 -1581.8809685694 -2.018E+01 4.278E+09 6.631E+02 ETOT 58 -1568.8144730144 1.307E+01 3.497E+08 6.448E+02 ETOT 59 -1564.4125996297 4.402E+00 1.208E+09 6.404E+02 ETOT 60 -1584.5268570019 -2.011E+01 1.937E+10 5.913E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.38598281E-02 sigma(3 2)= 9.31165269E-03 sigma(2 2)= -2.71334342E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.71414797E-02 sigma(2 1)= -4.03060582E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 5.913E+02 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.32805112 2 2.00000 0.33780328 3 2.00000 1.86743549 4 2.00000 1.86743549 5 2.00000 0.72756755 6 2.00000 0.72756755 7 2.00000 2.50638582 8 2.00000 2.50638582 9 2.00000 1.41322269 10 2.00000 1.41322269 11 2.00000 1.70354396 12 2.00000 1.70354396 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.07621986555875E-08 -2.65293822948331E+02 2.08937741470904E+02 3.92134856601670E+00 2.87991552165039E+02 -2.08937741470904E+02 -3.16121004674982E-09 4.03930967028911E+01 8.44105896233929E+01 3.92134858994011E+00 -1.76953674861835E+01 -8.44105896233929E+01 3.92134858611634E+00 3.11636986082439E+01 -5.19042553140475E+01 6.62555793913761E-10 -8.46596939153634E+00 5.19042553140475E+01 -7.46198710761349E-09 9.53472960151549E+01 9.65686726688605E+01 3.92134859424089E+00 -7.26495667984473E+01 -9.65686726688605E+01 1.04248564112906E-09 -1.33206071390297E+01 -1.69155423754133E+01 3.92134858573641E+00 3.60183363557373E+01 1.69155423754133E+01 3.92134857998453E+00 1.09514374530651E+02 -7.17988293307114E+01 6.79436774408871E-09 -8.68166453139432E+01 7.17988293307114E+01 Reduced coordinates (xred) -5.84406088414013E+00 -1.16881217682803E+01 7.37100605337814E+00 6.84406088414013E+00 1.26881217682803E+01 -7.37100605337814E+00 8.89804797590899E-01 1.77960959518180E+00 2.97787734615621E+00 1.10195202409101E-01 -7.79609595181799E-01 -2.97787734615621E+00 1.18649375254033E+00 1.37298750508067E+00 -1.83110326273536E+00 -1.86493752540334E-01 -3.72987505080667E-01 1.83110326273536E+00 2.10037081473707E+00 4.20074162947413E+00 3.40679604267661E+00 -1.10037081473707E+00 -3.20074162947413E+00 -3.40679604267661E+00 -2.93434797196024E-01 -5.86869594392048E-01 -5.96754633067139E-01 1.29343479719602E+00 1.58686959439205E+00 5.96754633067139E-01 2.91245222121247E+00 4.82490444242494E+00 -2.53295360568372E+00 -1.91245222121247E+00 -3.82490444242494E+00 2.53295360568372E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.78544E+01 1.12310E+01 (free atoms) 1.13162072372488E-25 1.75980168512757E+01 -8.67225862608136E+00 -2.03252265911750E-25 -1.75980168512757E+01 8.67225862608136E+00 7.69062627774191E-27 8.14549974771296E+00 9.76678301034224E+00 7.69062627774191E-27 -8.14549974771296E+00 -9.76678301034224E+00 7.69062627774191E-27 4.92448657135124E+00 -6.26393129425147E+00 7.69062627774191E-27 -4.92448657135124E+00 6.26393129425147E+00 7.69062627774191E-27 -2.78543726021407E+01 -7.70822385248379E-01 2.08745570395852E-26 2.78543726021407E+01 7.70822385248379E-01 6.04263493251150E-26 9.36203897155000E+00 9.74737632381222E-01 -4.50450967696312E-26 -9.36203897155000E+00 -9.74737632381222E-01 7.69062627774191E-27 1.40411068940691E+01 -2.44563150932007E+01 7.69062627774191E-27 -1.40411068940691E+01 2.44563150932007E+01 Reduced forces (fred) -8.27180612553028E-25 -3.99435021241314E+02 2.45822906352733E+02 1.65436122510606E-24 3.99435021241314E+02 -2.45822906352733E+02 0.00000000000000E+00 -1.84884347608349E+02 -2.76848176333008E+02 0.00000000000000E+00 1.84884347608349E+02 2.76848176333008E+02 0.00000000000000E+00 -1.11774662727843E+02 1.77556719920208E+02 0.00000000000000E+00 1.11774662727843E+02 -1.77556719920208E+02 0.00000000000000E+00 6.32231006824670E+02 2.18496480782566E+01 -1.03397576569128E-25 -6.32231006824670E+02 -2.18496480782566E+01 -4.13590306276514E-25 -2.12497025492506E+02 -2.76298076492681E+01 4.13590306276514E-25 2.12497025492506E+02 2.76298076492681E+01 0.00000000000000E+00 -3.18701242184427E+02 6.93236066185604E+02 0.00000000000000E+00 3.18701242184426E+02 -6.93236066185604E+02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.12325E-01 7.24331E-02 (free atoms) 1.38317491908798E-11 -2.12324516605860E-01 1.93893627559514E-01 -1.38317490794293E-11 2.12324516605860E-01 -1.93893627559514E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -3.88596506264407E-12 5.15733009794234E-02 9.54026783481771E-02 3.88596543832165E-12 -5.15733009794234E-02 -9.54026783481771E-02 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Kinetic energy of ions (ekin) [Ha]= 1.32436744942040E+04 Total energy (etotal) [Ha]= -1.58452685700186E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 3.54949E+02 Relative = 2.01446E-01 List of stopped atoms (ionmov=7) : 1 2 5 6 7 8 --- Iteration: ( 16/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2785.2777466943 -2.785E+03 2.818E+08 1.157E+05 ETOT 2 -2030.8328988545 7.544E+02 1.266E+09 2.708E+04 ETOT 3 -1712.6940633199 3.181E+02 8.325E+08 9.980E+03 ETOT 4 -1631.2759774819 8.142E+01 2.651E+08 5.802E+03 ETOT 5 -1626.8352423172 4.441E+00 3.328E+07 3.770E+03 ETOT 6 -1663.8378241832 -3.700E+01 2.862E+08 2.523E+03 ETOT 7 -1702.1425386841 -3.830E+01 3.045E+08 1.774E+03 ETOT 8 -1708.0782933402 -5.936E+00 1.142E+08 1.307E+03 ETOT 9 -1740.7936304837 -3.272E+01 7.864E+08 8.651E+02 ETOT 10 -1769.0667941992 -2.827E+01 2.535E+08 6.325E+02 ETOT 11 -1778.7731415996 -9.706E+00 2.905E+09 5.520E+02 ETOT 12 -1810.9699147933 -3.220E+01 2.224E+09 5.132E+02 ETOT 13 -1834.1125087648 -2.314E+01 3.542E+07 5.662E+02 ETOT 14 -1823.1916630172 1.092E+01 2.169E+08 6.156E+02 ETOT 15 -1812.7206406092 1.047E+01 3.493E+08 6.579E+02 ETOT 16 -1821.9004999647 -9.180E+00 4.149E+08 6.953E+02 ETOT 17 -1825.6780776854 -3.778E+00 7.903E+07 7.878E+02 ETOT 18 -1838.6759241427 -1.300E+01 1.728E+08 7.096E+02 ETOT 19 -1844.8349320098 -6.159E+00 4.074E+08 6.088E+02 ETOT 20 -1866.4978076177 -2.166E+01 5.427E+08 4.862E+02 ETOT 21 -1880.6288400630 -1.413E+01 6.719E+08 3.665E+02 ETOT 22 -1882.1600828749 -1.531E+00 2.579E+08 2.394E+02 ETOT 23 -1916.7650252407 -3.460E+01 1.748E+08 1.681E+02 ETOT 24 -1915.7142734394 1.051E+00 1.060E+08 1.403E+02 ETOT 25 -1921.4085295058 -5.694E+00 6.482E+08 1.068E+02 ETOT 26 -1952.0572925220 -3.065E+01 6.153E+08 8.873E+01 ETOT 27 -1926.6024685910 2.545E+01 4.251E+08 8.094E+01 ETOT 28 -1945.4775320024 -1.888E+01 3.119E+08 7.817E+01 ETOT 29 -1944.2798587977 1.198E+00 1.222E+09 8.265E+01 ETOT 30 -1962.3313092003 -1.805E+01 1.291E+08 8.146E+01 ETOT 31 -1953.4415615434 8.890E+00 8.016E+07 8.415E+01 ETOT 32 -1958.1818302437 -4.740E+00 3.131E+08 9.080E+01 ETOT 33 -1967.2462394182 -9.064E+00 4.416E+08 1.004E+02 ETOT 34 -1971.0377785158 -3.792E+00 8.591E+08 9.095E+01 ETOT 35 -1978.6866120368 -7.649E+00 1.105E+08 8.120E+01 ETOT 36 -1986.0247237044 -7.338E+00 3.226E+08 7.154E+01 ETOT 37 -1990.1607308077 -4.136E+00 2.355E+09 6.977E+01 ETOT 38 -1995.4882270826 -5.327E+00 2.282E+08 6.266E+01 ETOT 39 -1993.4970751010 1.991E+00 5.868E+08 5.009E+01 ETOT 40 -2004.0075403743 -1.051E+01 1.288E+08 3.963E+01 ETOT 41 -2000.1116725548 3.896E+00 4.864E+08 3.660E+01 ETOT 42 -2017.6733550492 -1.756E+01 4.824E+08 3.171E+01 ETOT 43 -2029.2818815405 -1.161E+01 6.545E+08 3.120E+01 ETOT 44 -2020.6371875552 8.645E+00 1.342E+09 2.939E+01 ETOT 45 -2015.9614538042 4.676E+00 5.406E+08 2.519E+01 ETOT 46 -2019.4203205408 -3.459E+00 8.436E+08 2.360E+01 ETOT 47 -2029.8100983845 -1.039E+01 3.252E+08 2.503E+01 ETOT 48 -2036.8065575300 -6.996E+00 1.074E+09 2.594E+01 ETOT 49 -2032.7661017810 4.040E+00 2.974E+08 2.431E+01 ETOT 50 -2028.7336926968 4.032E+00 1.679E+09 2.585E+01 ETOT 51 -2039.0775935821 -1.034E+01 1.295E+09 2.312E+01 ETOT 52 -2033.7170658931 5.361E+00 3.437E+08 2.277E+01 ETOT 53 -2042.8828752778 -9.166E+00 3.700E+09 2.489E+01 ETOT 54 -2043.6523899667 -7.695E-01 5.411E+08 2.505E+01 ETOT 55 -2063.4246681078 -1.977E+01 5.831E+08 2.527E+01 ETOT 56 -2046.3108146684 1.711E+01 1.421E+08 2.092E+01 ETOT 57 -2033.3687959103 1.294E+01 2.538E+09 2.088E+01 ETOT 58 -2046.4220627615 -1.305E+01 4.819E+08 1.816E+01 ETOT 59 -2060.5421332169 -1.412E+01 1.647E+09 1.891E+01 ETOT 60 -2051.7722407141 8.770E+00 2.183E+08 2.116E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.36226624E-02 sigma(3 2)= 1.01868898E-03 sigma(2 2)= -9.36705866E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.03392156E-03 sigma(2 1)= -5.57726653E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 2.116E+01 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.93043130 2 2.00000 0.38950647 3 2.00000 0.97733529 4 2.00000 0.97733529 5 2.00000 1.57981821 6 2.00000 1.57981821 7 2.00000 1.07781922 8 2.00000 1.07781922 9 2.00000 2.62300564 10 2.00000 2.62300564 11 2.00000 2.82345016 12 2.00000 2.82345017 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.98953067748262E-08 -2.54216940434046E+02 2.03479081512431E+02 3.92134856688359E+00 2.76914669650754E+02 -2.03479081512431E+02 -4.43285381351354E-09 5.66417774070446E+01 1.04332838008629E+02 3.92134859121175E+00 -3.39440481903370E+01 -1.04332838008629E+02 3.92134858587376E+00 3.42633637384131E+01 -5.58470195249445E+01 9.05139237491121E-10 -1.15656345217055E+01 5.58470195249445E+01 -6.71223489194384E-09 8.57671397734985E+01 9.63035581394211E+01 3.92134859349113E+00 -6.30694105567909E+01 -9.63035581394211E+01 6.98986926919137E-10 -8.93147634509944E+00 -1.57584368715302E+01 3.92134858607991E+00 3.16292055618070E+01 1.57584368715302E+01 3.92134857995282E+00 1.09919608826353E+02 -9.18592051033699E+01 6.82608247209797E-09 -8.72218796096453E+01 9.18592051033699E+01 Reduced coordinates (xred) -5.60005227850986E+00 -1.12001045570197E+01 7.17843282408036E+00 6.60005227850986E+00 1.22001045570197E+01 -7.17843282408036E+00 1.24774105960677E+00 2.49548211921354E+00 3.68070399877861E+00 -2.47741059606770E-01 -1.49548211921354E+00 -3.68070399877861E+00 1.25477514537428E+00 1.50955029074856E+00 -1.97019799335210E+00 -2.54775145374282E-01 -5.09550290748565E-01 1.97019799335210E+00 1.88933304637290E+00 3.77866609274579E+00 3.39744320490025E+00 -8.89333046372897E-01 -2.77866609274579E+00 -3.39744320490025E+00 -1.96748235469411E-01 -3.93496470938822E-01 -5.55933709027874E-01 1.19674823546941E+00 1.39349647093882E+00 5.55933709027874E-01 2.92137897974045E+00 4.84275795948090E+00 -3.24065318265984E+00 -1.92137897974045E+00 -3.84275795948090E+00 3.24065318265984E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.19789E+01 1.16086E+01 (free atoms) 1.24972677013306E-26 1.62387996533051E+01 -6.37821707503482E+00 -6.86663060512670E-28 -1.62387996533051E+01 6.37821707503482E+00 1.24972677013306E-26 1.16488402316148E+01 6.69613758324316E+00 -6.86663060512670E-28 -1.16488402316148E+01 -6.69613758324316E+00 -6.86663060512670E-28 1.77090726382307E+00 -3.71461802396325E-01 -6.86663060512670E-28 -1.77090726382308E+00 3.71461802396325E-01 -1.88145678580472E-26 2.30158813213400E+01 1.49745198911814E+01 -6.86663060512670E-28 -2.30158813213400E+01 -1.49745198911814E+01 -6.86663060512670E-28 6.31916893048927E+00 3.19789177860790E+01 -6.86663060512670E-28 -6.31916893048927E+00 -3.19789177860790E+01 -6.86663060512670E-28 1.01207507880587E+01 -4.30328551041066E+00 -6.86663060512670E-28 -1.01207507880587E+01 4.30328551041066E+00 Reduced forces (fred) -1.03397576569128E-25 -3.68583877335085E+02 1.80796252318661E+02 0.00000000000000E+00 3.68583877335085E+02 -1.80796252318661E+02 -1.03397576569128E-25 -2.64402221265882E+02 -1.89807992706784E+02 0.00000000000000E+00 2.64402221265882E+02 1.89807992706784E+02 0.00000000000000E+00 -4.01955735421567E+01 1.05294161303571E+01 0.00000000000000E+00 4.01955735421567E+01 -1.05294161303571E+01 1.42171667782552E-25 -5.22408241915655E+02 -4.24466123486719E+02 0.00000000000000E+00 5.22408241915655E+02 4.24466123486719E+02 0.00000000000000E+00 -1.43430785258877E+02 -9.06470949626323E+02 0.00000000000000E+00 1.43430785258877E+02 9.06470949626323E+02 0.00000000000000E+00 -2.29718060857135E+02 1.21980466294367E+02 0.00000000000000E+00 2.29718060857135E+02 -1.21980466294367E+02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.44366E-02 1.27848E-02 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -4.18693794247505E-13 2.78039586464756E-02 3.44366295502557E-02 4.18692441828128E-13 -2.78039586464756E-02 -3.44366295502557E-02 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -3.67396243083289E-13 2.92294219931887E-03 2.05464231408978E-03 3.67397917644396E-13 -2.92294219931888E-03 -2.05464231408978E-03 -1.50472134752278E-13 -1.10600634007688E-02 -2.91223451930856E-02 1.50473590870283E-13 1.10600634007688E-02 2.91223451930856E-02 Kinetic energy of ions (ekin) [Ha]= 4.77669239763055E+02 Total energy (etotal) [Ha]= -2.05177224071413E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-4.67245E+02 Relative =-2.56990E-01 --- Iteration: ( 17/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -3351.0747749861 -3.351E+03 2.593E+09 1.596E+05 ETOT 2 -2299.4699597265 1.052E+03 7.603E+09 3.918E+04 ETOT 3 -1800.3473284072 4.991E+02 6.277E+08 1.125E+04 ETOT 4 -1547.3109504376 2.530E+02 1.335E+09 5.560E+03 ETOT 5 -1380.0215891950 1.673E+02 2.121E+08 3.639E+03 ETOT 6 -1267.1364631701 1.129E+02 6.491E+08 2.681E+03 ETOT 7 -1186.9588883393 8.018E+01 4.341E+08 2.096E+03 ETOT 8 -1165.6191655400 2.134E+01 1.877E+08 1.903E+03 ETOT 9 -1176.2898942453 -1.067E+01 6.360E+08 1.897E+03 ETOT 10 -1172.0416782047 4.248E+00 4.993E+08 2.094E+03 ETOT 11 -1170.0057561866 2.036E+00 1.937E+09 2.147E+03 ETOT 12 -1184.6414687323 -1.464E+01 3.532E+08 2.306E+03 ETOT 13 -1200.8992557167 -1.626E+01 2.623E+08 2.556E+03 ETOT 14 -1205.4637697611 -4.565E+00 4.621E+07 2.651E+03 ETOT 15 -1215.0213170885 -9.558E+00 2.000E+08 2.817E+03 ETOT 16 -1213.3037209658 1.718E+00 1.842E+08 2.564E+03 ETOT 17 -1193.0213651793 2.028E+01 4.833E+08 2.198E+03 ETOT 18 -1180.9714337809 1.205E+01 1.385E+08 2.049E+03 ETOT 19 -1174.1140388702 6.857E+00 5.673E+08 1.590E+03 ETOT 20 -1162.0557336231 1.206E+01 1.443E+09 1.321E+03 ETOT 21 -1157.8808572277 4.175E+00 1.552E+08 1.141E+03 ETOT 22 -1148.7773097758 9.104E+00 3.020E+08 1.013E+03 ETOT 23 -1148.3019447558 4.754E-01 2.849E+08 8.195E+02 ETOT 24 -1139.8910941077 8.411E+00 2.303E+08 6.242E+02 ETOT 25 -1141.3502876536 -1.459E+00 3.804E+08 5.053E+02 ETOT 26 -1123.2488897696 1.810E+01 1.073E+08 4.486E+02 ETOT 27 -1140.5331873199 -1.728E+01 6.757E+08 4.222E+02 ETOT 28 -1128.3467360862 1.219E+01 7.173E+08 4.047E+02 ETOT 29 -1128.7219734814 -3.752E-01 3.622E+08 4.087E+02 ETOT 30 -1147.6323320092 -1.891E+01 1.626E+09 4.102E+02 ETOT 31 -1137.2557090981 1.038E+01 8.767E+08 4.539E+02 ETOT 32 -1146.6225792174 -9.367E+00 5.682E+08 4.869E+02 ETOT 33 -1166.6875697361 -2.006E+01 1.360E+08 4.592E+02 ETOT 34 -1163.4943304376 3.193E+00 1.270E+08 4.566E+02 ETOT 35 -1175.0100598169 -1.152E+01 1.191E+09 4.285E+02 ETOT 36 -1156.5513287241 1.846E+01 2.971E+07 4.196E+02 ETOT 37 -1170.7523647230 -1.420E+01 4.310E+08 4.002E+02 ETOT 38 -1173.3105119644 -2.558E+00 1.647E+09 3.640E+02 ETOT 39 -1170.4624090006 2.848E+00 1.701E+08 3.262E+02 ETOT 40 -1153.4225603308 1.704E+01 5.955E+07 2.826E+02 ETOT 41 -1178.7794506149 -2.536E+01 6.373E+08 2.284E+02 ETOT 42 -1173.1989537487 5.580E+00 7.112E+07 1.773E+02 ETOT 43 -1178.5609813520 -5.362E+00 1.565E+08 1.863E+02 ETOT 44 -1178.4436286722 1.174E-01 4.159E+08 1.761E+02 ETOT 45 -1165.1502855249 1.329E+01 4.249E+08 1.614E+02 ETOT 46 -1174.3635379864 -9.213E+00 1.500E+10 1.678E+02 ETOT 47 -1177.9871577315 -3.624E+00 1.481E+09 1.623E+02 ETOT 48 -1167.7082087147 1.028E+01 1.158E+08 1.634E+02 ETOT 49 -1173.9822500192 -6.274E+00 2.670E+08 1.700E+02 ETOT 50 -1180.2787261434 -6.296E+00 6.690E+07 1.698E+02 ETOT 51 -1176.4822596813 3.796E+00 1.099E+08 1.738E+02 ETOT 52 -1174.8746654396 1.608E+00 1.015E+09 1.683E+02 ETOT 53 -1189.7020945690 -1.483E+01 8.364E+07 1.575E+02 ETOT 54 -1179.1171361346 1.058E+01 5.175E+08 1.533E+02 ETOT 55 -1189.1047017401 -9.988E+00 2.429E+08 1.402E+02 ETOT 56 -1189.0356527596 6.905E-02 6.560E+07 1.257E+02 ETOT 57 -1189.1368991992 -1.012E-01 3.918E+08 1.160E+02 ETOT 58 -1189.5318106925 -3.949E-01 1.509E+08 1.050E+02 ETOT 59 -1181.5441855675 7.988E+00 3.773E+09 1.066E+02 ETOT 60 -1182.2931647456 -7.490E-01 7.527E+08 9.876E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.64622403E-02 sigma(3 2)= -2.26115700E-02 sigma(2 2)= -5.86676198E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -8.56484414E-03 sigma(2 1)= -5.79949498E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 9.876E+01 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.62245526 2 2.00000 0.47372795 3 2.00000 2.59363225 4 2.00000 2.59363225 5 2.00000 0.79967583 6 2.00000 0.79967583 7 2.00000 2.41430932 8 2.00000 2.41430932 9 2.00000 2.52679919 10 2.00000 2.52679919 11 2.00000 1.80475280 12 2.00000 1.80475280 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.74285542939195E-08 -2.22697382196375E+02 1.89991021220062E+02 3.92134856935035E+00 2.45395111413082E+02 -1.89991021220062E+02 -6.85215108384750E-09 8.75549326100862E+01 1.32684710019745E+02 3.92134859363105E+00 -6.48572033933786E+01 -1.32684710019745E+02 3.92134858545670E+00 3.95923859456713E+01 -6.02574090118556E+01 1.32219414781212E-09 -1.68946567289637E+01 6.02574090118556E+01 -7.20151756752342E-09 9.20190212694943E+01 1.06339033915885E+02 3.92134859398041E+00 -6.93212920527867E+01 -1.06339033915885E+02 1.53033440394959E-11 -1.95550415180026E-01 7.39615055059019E+00 3.92134858676360E+00 2.28932796318876E+01 -7.39615055059019E+00 3.92134857937626E+00 1.17286649457985E+02 -1.14879701222736E+02 7.40263840811576E-09 -9.45889202412774E+01 1.14879701222736E+02 Reduced coordinates (xred) -4.90571942396002E+00 -9.81143884792004E+00 6.70259455109308E+00 5.90571942396002E+00 1.08114388479200E+01 -6.70259455109308E+00 1.92871568283663E+00 3.85743136567326E+00 4.68091496472148E+00 -9.28715682836628E-01 -2.85743136567326E+00 -4.68091496472148E+00 1.37216623230591E+00 1.74433246461182E+00 -2.12578983318398E+00 -3.72166232305911E-01 -7.44332464611823E-01 2.12578983318398E+00 2.02705346404785E+00 4.05410692809569E+00 3.75147954211768E+00 -1.02705346404785E+00 -3.05410692809569E+00 -3.75147954211768E+00 -4.30770878692322E-03 -8.61541757384627E-03 2.60924953511514E-01 1.00430770878692E+00 1.00861541757385E+00 -2.60924953511514E-01 3.08366483136232E+00 5.16732966272464E+00 -4.05278130778006E+00 -2.08366483136232E+00 -4.16732966272464E+00 4.05278130778006E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.97994E+02 6.91718E+01 (free atoms) 1.23599350892281E-27 3.15929977999718E+01 -1.59051870868769E+01 1.23599350892281E-27 -3.15929977999718E+01 1.59051870868769E+01 1.23599350892281E-27 -2.46971744355606E+01 -2.46121452985923E+01 -1.19479372529205E-26 2.46971744355606E+01 2.46121452985923E+01 -4.11997836307602E-28 -1.72157815589623E+01 5.77099273069476E+00 1.23599350892281E-27 1.72157815589623E+01 -5.77099273069476E+00 1.23599350892281E-27 1.85973626594504E+02 6.66386477222466E+01 1.23599350892281E-27 -1.85973626594504E+02 -6.66386477222466E+01 1.23599350892281E-27 1.97993822631232E+02 6.93478426505122E+01 1.23599350892281E-27 -1.97993822631232E+02 -6.93478426505122E+01 1.23599350892281E-27 1.11067874923272E+01 1.29545172239849E+01 1.23599350892281E-27 -1.11067874923272E+01 -1.29545172239849E+01 Reduced forces (fred) 0.00000000000000E+00 -7.17089309207800E+02 4.50846715297598E+02 0.00000000000000E+00 7.17089309207800E+02 -4.50846715297598E+02 0.00000000000000E+00 5.60569777756147E+02 6.97653212356924E+02 1.03397576569128E-25 -5.60569777756147E+02 -6.97653212356924E+02 1.29246970711411E-26 3.90759148079315E+02 -1.63583936638304E+02 0.00000000000000E+00 -3.90759148079315E+02 1.63583936638304E+02 0.00000000000000E+00 -4.22117901789114E+03 -1.88893191091334E+03 0.00000000000000E+00 4.22117901789114E+03 1.88893191091334E+03 0.00000000000000E+00 -4.49401017266453E+03 -1.96572645773871E+03 0.00000000000000E+00 4.49401017266453E+03 1.96572645773871E+03 0.00000000000000E+00 -2.52098854968359E+02 -3.67207346056221E+02 0.00000000000000E+00 2.52098854968359E+02 3.67207346056221E+02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.03427E-02 2.89503E-02 (free atoms) -1.46345264053264E-12 5.32455509399454E-02 -2.36834003135520E-02 1.46345241480717E-12 -5.32455509399454E-02 2.36834003135520E-02 -2.17597448128579E-12 5.89522948839939E-02 6.03426504954398E-02 2.17596829443778E-12 -5.89522948839938E-02 -6.03426504954398E-02 1.71399366921676E-12 1.05358591717843E-02 -1.04414421222602E-02 -1.71399574105131E-12 -1.05358591717842E-02 1.04414421222602E-02 9.00275797987296E-13 -4.16034343207572E-03 1.22129515587800E-02 -9.00280128224295E-13 4.16034343207572E-03 -1.22129515587800E-02 -2.28752824913280E-13 1.64063209048121E-02 3.03896161575044E-02 2.28751462216792E-13 -1.64063209048121E-02 -3.03896161575044E-02 8.65583715814466E-13 9.71534365916773E-03 -5.38510898650311E-02 -8.65574646077729E-13 -9.71534365916774E-03 5.38510898650311E-02 Kinetic energy of ions (ekin) [Ha]= 2.37671156068627E+03 Total energy (etotal) [Ha]= -1.18229316474564E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 8.69479E+02 Relative = 5.37700E-01 List of stopped atoms (ionmov=7) : 3 4 11 12 --- Iteration: ( 18/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -6017.2308826293 -6.017E+03 2.452E+08 3.979E+05 ETOT 2 -4043.2821626760 1.974E+03 7.888E+08 8.008E+04 ETOT 3 -3099.5136982922 9.438E+02 6.807E+09 2.302E+04 ETOT 4 -2562.7656712231 5.367E+02 8.930E+08 1.278E+04 ETOT 5 -2271.4549524035 2.913E+02 2.510E+09 9.403E+03 ETOT 6 -2051.0169941737 2.204E+02 5.344E+08 6.991E+03 ETOT 7 -1887.9921352947 1.630E+02 2.068E+08 4.793E+03 ETOT 8 -1806.6533139313 8.134E+01 9.468E+08 3.466E+03 ETOT 9 -1785.9560392247 2.070E+01 7.542E+08 2.610E+03 ETOT 10 -1768.0145947771 1.794E+01 2.524E+08 2.386E+03 ETOT 11 -1789.1513996369 -2.114E+01 9.974E+08 2.308E+03 ETOT 12 -1792.9269039948 -3.776E+00 4.322E+08 2.419E+03 ETOT 13 -1775.6456620785 1.728E+01 1.453E+09 2.332E+03 ETOT 14 -1801.3323956527 -2.569E+01 1.161E+08 2.422E+03 ETOT 15 -1819.9719055787 -1.864E+01 1.760E+08 2.595E+03 ETOT 16 -1791.6372705580 2.833E+01 2.564E+08 2.374E+03 ETOT 17 -1783.6375039831 8.000E+00 2.228E+08 2.187E+03 ETOT 18 -1775.7886171363 7.849E+00 2.310E+08 1.815E+03 ETOT 19 -1773.1242636741 2.664E+00 7.806E+08 1.574E+03 ETOT 20 -1808.3869111596 -3.526E+01 3.509E+08 1.783E+03 ETOT 21 -1780.7578676253 2.763E+01 4.493E+08 1.143E+03 ETOT 22 -1810.0075725508 -2.925E+01 1.327E+08 1.259E+03 ETOT 23 -1823.5812947188 -1.357E+01 3.164E+08 1.139E+03 ETOT 24 -1822.6272208234 9.541E-01 6.013E+08 9.266E+02 ETOT 25 -1830.2604093627 -7.633E+00 2.088E+08 7.722E+02 ETOT 26 -1837.8160885568 -7.556E+00 4.309E+08 6.693E+02 ETOT 27 -1845.2940167033 -7.478E+00 7.120E+08 6.032E+02 ETOT 28 -1858.5615519445 -1.327E+01 3.471E+08 5.463E+02 ETOT 29 -1857.6008278205 9.607E-01 1.109E+08 5.699E+02 ETOT 30 -1876.2927945513 -1.869E+01 6.197E+08 5.342E+02 ETOT 31 -1843.6633856336 3.263E+01 2.078E+09 5.332E+02 ETOT 32 -1885.4444099399 -4.178E+01 1.054E+09 5.729E+02 ETOT 33 -1882.6483396580 2.796E+00 3.153E+09 5.686E+02 ETOT 34 -1871.0199552874 1.163E+01 1.414E+08 5.290E+02 ETOT 35 -1890.2809904579 -1.926E+01 2.746E+09 4.839E+02 ETOT 36 -1875.6176478040 1.466E+01 2.169E+09 4.405E+02 ETOT 37 -1895.5467393513 -1.993E+01 1.483E+09 4.039E+02 ETOT 38 -1888.3428831806 7.204E+00 1.932E+08 3.647E+02 ETOT 39 -1893.5387435968 -5.196E+00 7.066E+09 3.348E+02 ETOT 40 -1886.6562648543 6.882E+00 5.441E+09 2.865E+02 ETOT 41 -1878.0412351718 8.615E+00 2.161E+08 2.565E+02 ETOT 42 -1888.4910748532 -1.045E+01 7.750E+08 2.464E+02 ETOT 43 -1889.4759558439 -9.849E-01 1.022E+09 2.366E+02 ETOT 44 -1898.3699793939 -8.894E+00 6.319E+08 2.210E+02 ETOT 45 -1895.6103136157 2.760E+00 3.394E+08 2.033E+02 ETOT 46 -1920.7979325508 -2.519E+01 7.236E+08 2.098E+02 ETOT 47 -1910.8047253597 9.993E+00 1.468E+08 1.917E+02 ETOT 48 -1920.3941559007 -9.589E+00 2.519E+09 2.014E+02 ETOT 49 -1935.1441014205 -1.475E+01 1.142E+10 1.911E+02 ETOT 50 -1936.0140046424 -8.699E-01 5.852E+09 1.791E+02 ETOT 51 -1951.8216735670 -1.581E+01 1.820E+10 1.702E+02 ETOT 52 -1938.6696323508 1.315E+01 9.347E+07 1.638E+02 ETOT 53 -1973.4054090515 -3.474E+01 2.527E+09 1.558E+02 ETOT 54 -1978.5477331978 -5.142E+00 1.099E+08 1.481E+02 ETOT 55 -1943.2824738953 3.527E+01 1.002E+09 1.436E+02 ETOT 56 -1964.9570841943 -2.167E+01 2.536E+08 1.402E+02 ETOT 57 -1949.7037849678 1.525E+01 6.840E+08 1.299E+02 ETOT 58 -1958.0027671885 -8.299E+00 6.769E+08 1.180E+02 ETOT 59 -1997.7699394313 -3.977E+01 6.191E+08 1.203E+02 ETOT 60 -1965.6088246323 3.216E+01 5.805E+07 1.152E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.82477043E-02 sigma(3 2)= -4.56421716E-03 sigma(2 2)= -4.56349765E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.56174019E-02 sigma(2 1)= -5.93922696E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 1.152E+02 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.63694296 2 2.00000 0.32013486 3 2.00000 1.15508577 4 2.00000 1.15508577 5 2.00000 4.48172888 6 2.00000 4.48172888 7 2.00000 2.19412385 8 2.00000 0.75982753 9 2.00000 0.32808400 10 2.00000 0.29474024 11 2.00000 2.42110628 12 2.00000 2.42110628 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.18492135092554E-08 -1.51406078328289E+02 1.56480262890980E+02 3.92134857492968E+00 1.74103807544997E+02 -1.56480262890980E+02 -5.63555119077359E-09 7.20095616759934E+01 1.17192859761785E+02 3.92134859241445E+00 -4.93118324592858E+01 -1.17192859761785E+02 3.92134858673577E+00 2.32488309151838E+01 -5.74028198356668E+01 4.31291877643843E-11 -5.51101698476189E-01 5.74028198356668E+01 -1.77024694744267E-08 2.26197417216285E+02 1.62213535832377E+02 3.92134860448136E+00 -2.03499687999577E+02 -1.62213535832377E+02 -1.13271523014300E-08 1.44735276242405E+02 7.82533502054947E+01 3.92134859810605E+00 -1.22037547025698E+02 -7.82533502054947E+01 3.92134857907730E+00 1.21106687375881E+02 -1.10424160226941E+02 7.70159529009029E-09 -9.84089581591729E+01 1.10424160226941E+02 Reduced coordinates (xred) -3.33526928801407E+00 -6.67053857602814E+00 5.52038591440521E+00 4.33526928801407E+00 7.67053857602814E+00 -5.52038591440521E+00 1.58627237527769E+00 3.17254475055539E+00 4.13438602636140E+00 -5.86272375277695E-01 -2.17254475055539E+00 -4.13438602636140E+00 1.01214001835194E+00 1.02428003670387E+00 -2.02508426438886E+00 -1.21400183519356E-02 -2.42800367038711E-02 2.02508426438886E+00 4.98282041909688E+00 9.96564083819376E+00 5.72264707248608E+00 -3.98282041909688E+00 -8.96564083819376E+00 -5.72264707248608E+00 3.18832062142733E+00 6.37664124285467E+00 2.76065929497063E+00 -2.18832062142734E+00 -5.37664124285467E+00 -2.76065929497063E+00 3.16781505364719E+00 5.33563010729439E+00 -3.89559659131917E+00 -2.16781505364719E+00 -4.33563010729439E+00 3.89559659131917E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.68009E+01 1.35155E+01 (free atoms) 6.59196538092163E-27 2.98757198287598E-01 -7.28071101677743E+00 6.59196538092163E-27 -2.98757198287598E-01 7.28071101677743E+00 6.59196538092163E-27 1.62943250538488E+00 4.00511843365651E-01 6.59196538092163E-27 -1.62943250538488E+00 -4.00511843365651E-01 -7.25116191901380E-26 2.94357889766620E+01 -3.68009329608180E+01 6.59196538092163E-27 -2.94357889766620E+01 3.68009329608180E+01 6.59196538092163E-27 9.32205174487984E+00 -2.56076212705898E+01 6.59196538092163E-27 -9.32205174487984E+00 2.56076212705898E+01 6.59196538092163E-27 -4.30531749747217E+00 -8.21729218895432E+00 6.59196538092163E-27 4.30531749747217E+00 8.21729218895432E+00 6.59196538092163E-27 9.57281426802035E+00 -9.53948061193445E+00 6.59196538092163E-27 -9.57281426802035E+00 9.53948061193445E+00 Reduced forces (fred) 0.00000000000000E+00 -6.78110998827412E+00 2.06378248115890E+02 0.00000000000000E+00 6.78110998827412E+00 -2.06378248115890E+02 0.00000000000000E+00 -3.69844177841276E+01 -1.13528654540741E+01 0.00000000000000E+00 3.69844177841276E+01 1.13528654540741E+01 6.20385459414771E-25 -6.68125567472420E+02 1.04315527095945E+03 0.00000000000000E+00 6.68125567472420E+02 -1.04315527095945E+03 0.00000000000000E+00 -2.11589406249419E+02 7.25870866741076E+02 0.00000000000000E+00 2.11589406249419E+02 -7.25870866741076E+02 0.00000000000000E+00 9.77209307495765E+01 2.32926476865360E+02 0.00000000000000E+00 -9.77209307495765E+01 -2.32926476865360E+02 0.00000000000000E+00 -2.17281146097361E+02 2.70405087097926E+02 0.00000000000000E+00 2.17281146097361E+02 -2.70405087097926E+02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.92083E-01 7.76271E-02 (free atoms) -4.16706012500763E-12 1.28513577632197E-01 -5.87485232768139E-02 4.16706835704161E-12 -1.28513577632197E-01 5.87485232768139E-02 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -8.24548762601296E-13 -1.37681660290367E-02 -1.94475038840278E-03 8.24546928116339E-13 1.37681660290367E-02 1.94475038840278E-03 3.25587678148277E-13 1.75537846803483E-01 8.23874721161945E-02 -3.25600657546943E-13 -1.75537846803483E-01 -8.23874721161945E-02 -1.28397733568122E-12 1.92083440734381E-01 1.17514733846281E-01 1.28398180976319E-12 -1.92083440734381E-01 -1.17514733846281E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Kinetic energy of ions (ekin) [Ha]= 2.31025975117783E+04 Total energy (etotal) [Ha]= -1.96560882463233E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-7.83316E+02 Relative =-4.97675E-01 List of stopped atoms (ionmov=7) : 3 4 9 10 --- Iteration: ( 19/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -3595.0637867887 -3.595E+03 5.028E+08 1.843E+05 ETOT 2 -2523.4121591896 1.072E+03 2.769E+09 3.558E+04 ETOT 3 -2085.3377640676 4.381E+02 2.115E+09 7.662E+03 ETOT 4 -1907.1408773892 1.782E+02 1.022E+09 2.787E+03 ETOT 5 -1773.9951930850 1.331E+02 1.348E+10 1.458E+03 ETOT 6 -1687.5270386706 8.647E+01 8.085E+09 9.507E+02 ETOT 7 -1648.7929258925 3.873E+01 4.720E+08 6.707E+02 ETOT 8 -1597.6209922154 5.117E+01 2.479E+09 4.885E+02 ETOT 9 -1570.2098095778 2.741E+01 1.096E+09 3.869E+02 ETOT 10 -1562.7039508215 7.506E+00 1.110E+09 3.212E+02 ETOT 11 -1560.4141952277 2.290E+00 8.234E+09 2.945E+02 ETOT 12 -1578.4745251535 -1.806E+01 1.675E+09 2.764E+02 ETOT 13 -1580.3234089231 -1.849E+00 8.421E+08 2.883E+02 ETOT 14 -1574.6519775164 5.671E+00 9.485E+08 3.187E+02 ETOT 15 -1583.1676896456 -8.516E+00 1.015E+08 3.552E+02 ETOT 16 -1578.9560145331 4.212E+00 1.638E+09 3.957E+02 ETOT 17 -1549.5753793194 2.938E+01 3.231E+08 3.478E+02 ETOT 18 -1564.4883736100 -1.491E+01 7.752E+08 3.333E+02 ETOT 19 -1585.1824455646 -2.069E+01 1.031E+09 2.924E+02 ETOT 20 -1586.1950670906 -1.013E+00 9.454E+08 2.771E+02 ETOT 21 -1573.6347280721 1.256E+01 2.391E+08 2.437E+02 ETOT 22 -1572.6961427352 9.386E-01 1.170E+09 2.331E+02 ETOT 23 -1573.3175804876 -6.214E-01 1.280E+09 2.122E+02 ETOT 24 -1555.5748751077 1.774E+01 4.946E+08 1.858E+02 ETOT 25 -1569.2938073820 -1.372E+01 3.907E+08 1.523E+02 ETOT 26 -1583.7591374656 -1.447E+01 3.310E+08 1.374E+02 ETOT 27 -1578.1470496259 5.612E+00 1.591E+09 1.205E+02 ETOT 28 -1578.3641519293 -2.171E-01 1.229E+09 1.059E+02 ETOT 29 -1580.1828404662 -1.819E+00 2.127E+08 1.024E+02 ETOT 30 -1585.4655185496 -5.283E+00 1.849E+08 1.121E+02 ETOT 31 -1589.9672072495 -4.502E+00 4.731E+09 1.122E+02 ETOT 32 -1616.3076301455 -2.634E+01 9.848E+07 1.276E+02 ETOT 33 -1609.0493008328 7.258E+00 7.976E+08 1.585E+02 ETOT 34 -1606.3009816917 2.748E+00 1.018E+08 1.729E+02 ETOT 35 -1625.0196631025 -1.872E+01 8.829E+08 1.771E+02 ETOT 36 -1621.7963660000 3.223E+00 1.184E+09 1.649E+02 ETOT 37 -1631.0062169783 -9.210E+00 3.877E+08 1.639E+02 ETOT 38 -1631.3798860120 -3.737E-01 2.519E+08 1.457E+02 ETOT 39 -1642.2703633306 -1.089E+01 5.456E+08 1.414E+02 ETOT 40 -1641.2900467463 9.803E-01 3.127E+09 1.174E+02 ETOT 41 -1641.5223866203 -2.323E-01 3.684E+09 8.332E+01 ETOT 42 -1638.4322406192 3.090E+00 8.210E+08 6.442E+01 ETOT 43 -1664.5399791544 -2.611E+01 6.055E+09 5.335E+01 ETOT 44 -1661.3689346307 3.171E+00 8.215E+07 5.548E+01 ETOT 45 -1644.8649198309 1.650E+01 3.148E+08 4.875E+01 ETOT 46 -1651.4283941058 -6.563E+00 2.854E+08 4.968E+01 ETOT 47 -1645.9212786463 5.507E+00 7.824E+08 5.292E+01 ETOT 48 -1646.5614772110 -6.402E-01 1.322E+09 5.281E+01 ETOT 49 -1664.1351093780 -1.757E+01 1.791E+09 5.337E+01 ETOT 50 -1650.8462845310 1.329E+01 5.399E+08 4.853E+01 ETOT 51 -1658.8410236936 -7.995E+00 4.959E+07 4.897E+01 ETOT 52 -1647.7230129733 1.112E+01 2.503E+08 5.169E+01 ETOT 53 -1673.8305953298 -2.611E+01 1.184E+08 5.213E+01 ETOT 54 -1677.6120821110 -3.781E+00 2.480E+08 5.690E+01 ETOT 55 -1677.1403674623 4.717E-01 6.444E+09 5.144E+01 ETOT 56 -1681.1069549347 -3.967E+00 9.866E+08 4.891E+01 ETOT 57 -1651.4801094681 2.963E+01 1.757E+09 4.791E+01 ETOT 58 -1662.5595858596 -1.108E+01 1.885E+08 4.472E+01 ETOT 59 -1660.5020046248 2.058E+00 1.856E+08 4.020E+01 ETOT 60 -1671.8321958198 -1.133E+01 2.397E+08 3.697E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.11779617E-01 sigma(3 2)= -8.75198160E-03 sigma(2 2)= -6.07894767E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.85618051E-02 sigma(2 1)= -8.56347347E-12 scprqt: WARNING - nstep= 60 was not enough SCF cycles to converge; density residual= 3.697E+01 exceeds tolvrs= 1.000E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.20189663 2 2.00000 2.20189663 3 2.00000 1.06100588 4 2.00000 1.06100588 5 2.00000 1.41118303 6 2.00000 1.41118303 7 2.00000 1.97007231 8 2.00000 0.42242242 9 2.00000 2.36139926 10 2.00000 2.08465520 11 2.00000 1.28823054 12 2.00000 1.28823054 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 6.24043810712624E-09 -7.97386754470365E+01 1.13803974009805E+02 3.92134858053846E+00 1.02436404663744E+02 -1.13803974009805E+02 -5.71581701532392E-09 7.30351904488057E+01 1.17444957635769E+02 3.92134859249471E+00 -5.03374612320981E+01 -1.17444957635769E+02 3.92134858511478E+00 4.39613577108846E+01 -1.00876133884948E+02 1.66411536387098E-09 -2.12636284941770E+01 1.00876133884948E+02 -2.87052525215035E-08 3.66788214798134E+02 2.00473208202821E+02 3.92134861548416E+00 -3.44090485581427E+02 -2.00473208202821E+02 -1.12112604934852E-08 1.43254517193014E+02 7.54271173487018E+01 3.92134859799016E+00 -1.20556787976307E+02 -7.54271173487018E+01 3.92134857826300E+00 1.31511620072770E+02 -1.12530584638297E+02 8.51589693755189E-09 -1.08813890856062E+02 1.12530584638297E+02 Reduced coordinates (xred) -1.75653420405468E+00 -3.51306840810937E+00 4.01483128619716E+00 2.75653420405468E+00 4.51306840810937E+00 -4.01483128619716E+00 1.60886557750996E+00 3.21773115501991E+00 4.14327965631116E+00 -6.08865577509955E-01 -2.21773115501991E+00 -4.14327965631116E+00 1.46840871814007E+00 1.93681743628014E+00 -3.55875672950585E+00 -4.68408718140073E-01 -9.36817436280145E-01 3.55875672950585E+00 8.07984383142928E+00 1.61596876628586E+01 7.07239018092338E+00 -7.07984383142928E+00 -1.51596876628586E+01 -7.07239018092338E+00 3.15570152029935E+00 6.31140304059871E+00 2.66095409403843E+00 -2.15570152029935E+00 -5.31140304059871E+00 -2.66095409403843E+00 3.39702152178213E+00 5.79404304356426E+00 -3.96990804399299E+00 -2.39702152178213E+00 -4.79404304356426E+00 3.96990804399299E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.81017E+01 1.06393E+01 (free atoms) 9.61328284717738E-28 -3.90022989232981E+00 4.45724557093604E+00 9.61328284717738E-28 3.90022989232981E+00 -4.45724557093604E+00 2.73291898084043E-26 2.24963941107273E+00 2.54396888573414E+01 -2.54065332389688E-26 -2.24963941107273E+00 -2.54396888573414E+01 -2.54065332389688E-26 -3.62610834900589E+00 2.97622998776551E+00 9.61328284717738E-28 3.62610834900589E+00 -2.97622998776551E+00 7.55329366563937E-27 -8.03622876226749E+00 1.10038079295391E+01 9.61328284717738E-28 8.03622876226749E+00 -1.10038079295391E+01 9.61328284717738E-28 1.06518826998818E+01 -2.81017391537949E+01 9.61328284717738E-28 -1.06518826998818E+01 2.81017391537949E+01 9.20128501086978E-27 5.92945442101420E-01 1.54597543583205E+01 9.61328284717738E-28 -5.92945442101420E-01 -1.54597543583205E+01 Reduced forces (fred) 0.00000000000000E+00 8.85263619790107E+01 -1.26344601541299E+02 0.00000000000000E+00 -8.85263619790107E+01 1.26344601541299E+02 -2.06795153138257E-25 -5.10617061877624E+01 -7.21110672692964E+02 2.06795153138257E-25 5.10617061877624E+01 7.21110672692964E+02 2.06795153138257E-25 8.23044254161784E+01 -8.43638937803758E+01 0.00000000000000E+00 -8.23044254161784E+01 8.43638937803758E+01 -5.16987882845642E-26 1.82404144369465E+02 -3.11912751085565E+02 0.00000000000000E+00 -1.82404144369465E+02 3.11912751085565E+02 0.00000000000000E+00 -2.41773549170050E+02 7.96568862876927E+02 0.00000000000000E+00 2.41773549170050E+02 -7.96568862876927E+02 -6.46234853557053E-26 -1.34585150850990E+01 -4.38220527283665E+02 0.00000000000000E+00 1.34585150850990E+01 4.38220527283665E+02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.43461E-01 9.88114E-02 (free atoms) -1.00576250019137E-11 1.78698383436673E-01 -9.52338090128220E-02 1.00576180717127E-11 -1.78698383436673E-01 9.52338090128220E-02 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.07750919298155E-12 5.46121470651653E-03 -5.07734060913649E-02 -1.07751176571237E-12 -5.46121470651653E-03 5.07734060913649E-02 -1.37378043466691E-11 3.43461491910800E-01 1.17667717858670E-01 1.37377775821790E-11 -3.43461491910800E-01 -1.17667717858670E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -7.14235615095760E-13 1.77812132684811E-02 2.93639573054913E-03 7.14221762188767E-13 -1.77812132684811E-02 -2.93639573054913E-03 Kinetic energy of ions (ekin) [Ha]= 3.62777309020065E+04 Total energy (etotal) [Ha]= -1.67183219581979E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 2.93777E+02 Relative = 1.61529E-01 List of stopped atoms (ionmov=7) : 1 2 5 6 7 8 --- Iteration: ( 20/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2