.Version 9.4.2 of ABINIT .(MPI version, prepared for a x86_64_linux_intel19.0 computer) .Copyright (C) 1998-2021 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 https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Fri 11 Jun 2021. - ( at 13h03 ) - input file -> dia.in - output file -> dia.out - root for input files -> xi - root for output files -> xo - inpspheads : Reading pseudopotential header in XML form from - ../C.xml Symmetries : space group P-3 m 1 (#164); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 450 mpssoang = 2 mqgrid = 22407 natom = 36 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 2 - mband = 77 mffmem = 1 mkmem = 4 mpw = 13462 nfft = 259200 nkpt = 19 Pmy_natom= 6 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 450 nfftf = 328050 For the susceptibility and dielectric matrices, or tddft : mgfft = 250 nbnd_in_blk= 10 nfft = 56250 npw = 305 ================================================================================ P This job should need less than 227.263 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 300.522 Mbytes ; DEN or POT disk file : 2.505 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.8897261329E+00 1.8897261329E+00 1.8897261329E+00 Bohr amu 1.20110000E+01 chkexit 1 chkprim 0 chksymtnons 0 diemac 3.00000000E+00 diemix 1.00000000E+00 ecut 2.93994603E+01 Hartree - fftalg 512 iprcel 45 istwfk 2 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 ixc 11 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.33333333E-02 0.00000000E+00 0.00000000E+00 1.66666667E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 4.16666667E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 8.33333333E-02 8.33333333E-02 0.00000000E+00 1.66666667E-01 8.33333333E-02 0.00000000E+00 2.50000000E-01 8.33333333E-02 0.00000000E+00 3.33333333E-01 8.33333333E-02 0.00000000E+00 4.16666667E-01 8.33333333E-02 0.00000000E+00 1.66666667E-01 1.66666667E-01 0.00000000E+00 2.50000000E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 1.66666667E-01 0.00000000E+00 4.16666667E-01 1.66666667E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.33333333E-01 2.50000000E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 kptrlatt 12 0 0 0 12 0 0 0 1 kptrlen 5.72866523E+01 P mkmem 4 natom 36 nband 77 ngfft 24 24 450 ngfftdg 27 27 450 nkpt 19 nstep 300 nsym 12 ntypat 1 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 0.000000 0.000000 0.000000 0.000000 0.000000 pawecutdg 3.12369266E+01 Hartree rprim 2.5262325649E+00 0.0000000000E+00 0.0000000000E+00 -1.2631162825E+00 2.1877815771E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.7127884534E+01 spgroup 164 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 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 -0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 -0.0000000 -0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 -0.0000000 -0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 -0.0000000 -0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 0.0000000 -0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 toldfe 3.67493254E-08 Hartree typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 useylm 1 wtk 0.00694 0.04167 0.04167 0.04167 0.04167 0.04167 0.02083 0.04167 0.08333 0.08333 0.08333 0.08333 0.04167 0.08333 0.08333 0.04167 0.04167 0.08333 0.01389 xangst -3.9304153137E-09 -4.0802268493E-09 -2.0426277705E-07 -3.9304153137E-09 -4.0802268493E-09 1.5469953662E+00 -3.9304119891E-09 1.4585210473E+00 2.0626600399E+00 -3.9304119891E-09 1.4585210473E+00 3.6096556104E+00 1.2631162785E+00 7.2926052161E-01 4.1253202841E+00 1.2631162785E+00 7.2926052161E-01 5.6723158546E+00 -3.9304153137E-09 -4.0802268493E-09 6.1879805283E+00 -3.9304153137E-09 -4.0802268493E-09 7.7349760988E+00 -3.9304119891E-09 1.4585210473E+00 8.2506407725E+00 -3.9304119891E-09 1.4585210473E+00 9.7976363430E+00 1.2631162785E+00 7.2926052161E-01 1.0313301017E+01 1.2631162785E+00 7.2926052161E-01 1.1860296587E+01 -3.9304153137E-09 -4.0802268493E-09 1.2375961261E+01 -3.9304153137E-09 -4.0802268493E-09 1.3922956831E+01 -3.9304119891E-09 1.4585210473E+00 1.4438621505E+01 -3.9304119891E-09 1.4585210473E+00 1.5985617076E+01 1.2631162785E+00 7.2926052161E-01 1.6501281749E+01 1.2631162785E+00 7.2926052161E-01 1.8048277320E+01 -3.9304153137E-09 -4.0802268493E-09 1.8563941993E+01 -3.9304153137E-09 -4.0802268493E-09 2.0110937564E+01 -3.9304119891E-09 1.4585210473E+00 2.0626602238E+01 -3.9304119891E-09 1.4585210473E+00 2.2173597808E+01 1.2631162785E+00 7.2926052161E-01 2.2689262482E+01 1.2631162785E+00 7.2926052161E-01 2.4236258052E+01 -3.9304153137E-09 -4.0802268493E-09 2.4751922726E+01 -3.9304153137E-09 -4.0802268493E-09 2.6298918296E+01 -3.9304119891E-09 1.4585210473E+00 2.6814582970E+01 -3.9304119891E-09 1.4585210473E+00 2.8361578541E+01 1.2631162785E+00 7.2926052161E-01 2.8877243214E+01 1.2631162785E+00 7.2926052161E-01 3.0424238785E+01 -3.9304153137E-09 -4.0802268493E-09 3.0939903458E+01 -3.9304153137E-09 -4.0802268493E-09 3.2486899029E+01 -3.9304119891E-09 1.4585210473E+00 3.3002563703E+01 -3.9304119891E-09 1.4585210473E+00 3.4549559273E+01 1.2631162785E+00 7.2926052161E-01 3.5065223947E+01 1.2631162785E+00 7.2926052161E-01 3.6612219517E+01 xcart -7.4274085314E-09 -7.7105113053E-09 -3.8600070776E-07 -7.4274085314E-09 -7.7105113053E-09 2.9233975710E+00 -7.4274022488E-09 2.7562053385E+00 3.8978625807E+00 -7.4274022488E-09 2.7562053385E+00 6.8212605377E+00 2.3869438404E+00 1.3781026654E+00 7.7957255474E+00 2.3869438404E+00 1.3781026654E+00 1.0719123504E+01 -7.4274085314E-09 -7.7105113053E-09 1.1693588514E+01 -7.4274085314E-09 -7.7105113053E-09 1.4616986471E+01 -7.4274022488E-09 2.7562053385E+00 1.5591451481E+01 -7.4274022488E-09 2.7562053385E+00 1.8514849438E+01 2.3869438404E+00 1.3781026654E+00 1.9489314448E+01 2.3869438404E+00 1.3781026654E+00 2.2412712405E+01 -7.4274085314E-09 -7.7105113053E-09 2.3387177414E+01 -7.4274085314E-09 -7.7105113053E-09 2.6310575371E+01 -7.4274022488E-09 2.7562053385E+00 2.7285040381E+01 -7.4274022488E-09 2.7562053385E+00 3.0208438338E+01 2.3869438404E+00 1.3781026654E+00 3.1182903348E+01 2.3869438404E+00 1.3781026654E+00 3.4106301305E+01 -7.4274085314E-09 -7.7105113053E-09 3.5080766314E+01 -7.4274085314E-09 -7.7105113053E-09 3.8004164271E+01 -7.4274022488E-09 2.7562053385E+00 3.8978629281E+01 -7.4274022488E-09 2.7562053385E+00 4.1902027238E+01 2.3869438404E+00 1.3781026654E+00 4.2876492248E+01 2.3869438404E+00 1.3781026654E+00 4.5799890205E+01 -7.4274085314E-09 -7.7105113053E-09 4.6774355214E+01 -7.4274085314E-09 -7.7105113053E-09 4.9697753171E+01 -7.4274022488E-09 2.7562053385E+00 5.0672218181E+01 -7.4274022488E-09 2.7562053385E+00 5.3595616138E+01 2.3869438404E+00 1.3781026654E+00 5.4570081148E+01 2.3869438404E+00 1.3781026654E+00 5.7493479105E+01 -7.4274085314E-09 -7.7105113053E-09 5.8467944114E+01 -7.4274085314E-09 -7.7105113053E-09 6.1391342071E+01 -7.4274022488E-09 2.7562053385E+00 6.2365807081E+01 -7.4274022488E-09 2.7562053385E+00 6.5289205038E+01 2.3869438404E+00 1.3781026654E+00 6.6263670048E+01 2.3869438404E+00 1.3781026654E+00 6.9187068005E+01 xred -2.4883438963E-09 -1.8650064943E-09 -4.3342233387E-09 -2.4883438963E-09 -1.8650064943E-09 3.2825478622E-02 3.3333333084E-01 6.6666666480E-01 4.3767295314E-02 3.3333333084E-01 6.6666666480E-01 7.6592778270E-02 6.6666666418E-01 3.3333333147E-01 8.7534594963E-02 6.6666666418E-01 3.3333333147E-01 1.2036007792E-01 -2.4883438963E-09 -1.8650064943E-09 1.3130189461E-01 -2.4883438963E-09 -1.8650064943E-09 1.6412737757E-01 3.3333333084E-01 6.6666666480E-01 1.7506919426E-01 3.3333333084E-01 6.6666666480E-01 2.0789467722E-01 6.6666666418E-01 3.3333333147E-01 2.1883649391E-01 6.6666666418E-01 3.3333333147E-01 2.5166197686E-01 -2.4883438963E-09 -1.8650064943E-09 2.6260379356E-01 -2.4883438963E-09 -1.8650064943E-09 2.9542927651E-01 3.3333333084E-01 6.6666666480E-01 3.0637109320E-01 3.3333333084E-01 6.6666666480E-01 3.3919657616E-01 6.6666666418E-01 3.3333333147E-01 3.5013839285E-01 6.6666666418E-01 3.3333333147E-01 3.8296387581E-01 -2.4883438963E-09 -1.8650064943E-09 3.9390569250E-01 -2.4883438963E-09 -1.8650064943E-09 4.2673117546E-01 3.3333333084E-01 6.6666666480E-01 4.3767299215E-01 3.3333333084E-01 6.6666666480E-01 4.7049847511E-01 6.6666666418E-01 3.3333333147E-01 4.8144029180E-01 6.6666666418E-01 3.3333333147E-01 5.1426577475E-01 -2.4883438963E-09 -1.8650064943E-09 5.2520759145E-01 -2.4883438963E-09 -1.8650064943E-09 5.5803307440E-01 3.3333333084E-01 6.6666666480E-01 5.6897489109E-01 3.3333333084E-01 6.6666666480E-01 6.0180037405E-01 6.6666666418E-01 3.3333333147E-01 6.1274219074E-01 6.6666666418E-01 3.3333333147E-01 6.4556767370E-01 -2.4883438963E-09 -1.8650064943E-09 6.5650949039E-01 -2.4883438963E-09 -1.8650064943E-09 6.8933497335E-01 3.3333333084E-01 6.6666666480E-01 7.0027679004E-01 3.3333333084E-01 6.6666666480E-01 7.3310227300E-01 6.6666666418E-01 3.3333333147E-01 7.4404408969E-01 6.6666666418E-01 3.3333333147E-01 7.7686957264E-01 znucl 6.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 6, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 36, nkpt: 19, mband: 77, nsppol: 1, nspinor: 1, nspden: 1, mpw: 13462, } cutoff_energies: {ecut: 29.4, pawecutdg: 31.2, } electrons: {nelect: 1.44000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 4.7738877 0.0000000 0.0000000 G(1)= 0.2094729 0.1209392 0.0000000 R(2)= -2.3869438 4.1343080 0.0000000 G(2)= 0.0000000 0.2418784 0.0000000 R(3)= 0.0000000 0.0000000 89.0587950 G(3)= 0.0000000 0.0000000 0.0112285 Unit cell volume ucvol= 1.7577287E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 450 ecut(hartree)= 29.399 => boxcut(ratio)= 2.05970 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 450 ecut(hartree)= 31.237 => boxcut(ratio)= 2.00834 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ../C.xml - pspatm: opening atomic psp file ../C.xml - pspatm : Reading pseudopotential header in XML form from ../C.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.50736703 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.30052589 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1756 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 2.26751063E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 13383.174 13383.082 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 300, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 3.67E-08, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -206.26134555344 -2.063E+02 1.186E-01 1.029E+02 ETOT 2 -206.83333369079 -5.720E-01 6.766E-03 6.186E+01 ETOT 3 -206.47048087406 3.629E-01 8.892E-03 1.676E+01 ETOT 4 -208.08579632321 -1.615E+00 2.039E-02 1.891E+02 ETOT 5 -206.84334349268 1.242E+00 2.810E-02 6.996E+01 ETOT 6 -206.49408328928 3.493E-01 7.266E-03 1.710E+01 ETOT 7 -206.56437135517 -7.029E-02 7.017E-03 1.813E+01 ETOT 8 -206.57954084144 -1.517E-02 2.851E-03 1.957E+01 ETOT 9 -206.79122641512 -2.117E-01 4.553E-03 4.151E+01 ETOT 10 -206.57061541089 2.206E-01 1.733E-03 2.007E+01 ETOT 11 -206.48808477512 8.253E-02 2.095E-03 1.074E+01 ETOT 12 -206.86670978720 -3.786E-01 7.718E-03 4.636E+01 ETOT 13 -206.35131851188 5.154E-01 1.768E-02 2.975E+00 ETOT 14 -206.48216064544 -1.308E-01 1.204E-03 1.261E+01 ETOT 15 -206.47853619660 3.624E-03 9.975E-04 1.016E+01 ETOT 16 -206.75789214506 -2.794E-01 6.879E-03 3.709E+01 ETOT 17 -206.54017900782 2.177E-01 1.635E-03 1.617E+01 ETOT 18 -206.46056189972 7.962E-02 2.043E-03 9.012E+00 ETOT 19 -206.38200046616 7.856E-02 3.342E-03 1.204E+00 ETOT 20 -206.43440983659 -5.241E-02 8.668E-04 4.190E+00 ETOT 21 -206.39764106340 3.677E-02 3.455E-04 2.189E+00 ETOT 22 -206.58438695644 -1.867E-01 4.204E-03 1.493E+01 ETOT 23 -206.78279014011 -1.984E-01 5.541E-03 3.307E+01 ETOT 24 -206.68804450382 9.475E-02 5.102E-04 2.518E+01 ETOT 25 -206.72452875976 -3.648E-02 4.404E-04 2.907E+01 ETOT 26 -206.71854002634 5.989E-03 1.191E-04 2.870E+01 ETOT 27 -206.72415143614 -5.611E-03 1.430E-04 2.927E+01 ETOT 28 -206.83491613065 -1.108E-01 1.152E-03 4.128E+01 ETOT 29 -207.16061964261 -3.257E-01 7.392E-03 8.565E+01 ETOT 30 -207.11197942082 4.864E-02 2.742E-03 8.022E+01 ETOT 31 -209.53883000677 -2.427E+00 2.157E-02 2.982E+02 ETOT 32 -209.34931919794 1.895E-01 1.678E-02 3.057E+02 ETOT 33 -207.86534253816 1.484E+00 8.364E-03 1.810E+02 ETOT 34 -207.47487571636 3.905E-01 8.024E-03 1.223E+02 ETOT 35 -208.39329884521 -9.184E-01 1.016E-02 2.148E+02 ETOT 36 -208.66821756923 -2.749E-01 5.780E-03 2.548E+02 ETOT 37 -210.12204579736 -1.454E+00 2.086E-02 3.420E+02 ETOT 38 -211.99239891103 -1.870E+00 2.027E-02 4.679E+02 ETOT 39 -216.06953477118 -4.077E+00 7.223E-02 8.290E+02 ETOT 40 -220.02316866752 -3.954E+00 7.617E-02 1.162E+03 ETOT 41 -216.53626534485 3.487E+00 7.206E-02 9.395E+02 ETOT 42 -223.14362419149 -6.607E+00 7.742E-02 1.549E+03 ETOT 43 -239.04515069578 -1.590E+01 3.684E-01 2.594E+03 ETOT 44 -239.30820708261 -2.631E-01 2.176E-01 2.706E+03 ETOT 45 -241.51502063728 -2.207E+00 3.004E-02 2.855E+03 ETOT 46 -250.28413694936 -8.769E+00 9.592E-02 3.272E+03 ETOT 47 -249.81864448761 4.655E-01 1.944E-01 3.289E+03 ETOT 48 -245.00730640451 4.811E+00 1.397E-01 2.904E+03 ETOT 49 -262.91970313333 -1.791E+01 2.218E-01 3.511E+03 ETOT 50 -356.78282362415 -9.386E+01 1.012E+00 8.462E+03 ETOT 51 -689.47656687936 -3.327E+02 9.043E+00 2.042E+04 ETOT 52 -436.92885892787 2.525E+02 7.985E-01 1.480E+04 ETOT 53 -478.99236770212 -4.206E+01 5.393E-01 1.705E+04 ETOT 54 -1068.2149112870 -5.892E+02 1.382E+03 1.379E+04 ETOT 55 -764.51939912987 3.037E+02 2.310E+01 2.604E+04 ETOT 56 -529.41870445206 2.351E+02 3.901E+00 2.091E+04 ETOT 57 -1399.9833442871 -8.706E+02 8.233E+00 4.684E+04 ETOT 58 -2062.5865792303 -6.626E+02 3.859E+00 7.082E+04 ETOT 59 -2259.9037992900 -1.973E+02 2.381E+00 7.566E+04 ETOT 60 -1362.6692635843 8.972E+02 1.089E+00 5.880E+04 ETOT 61 -751.71381385664 6.110E+02 1.475E+00 4.051E+04 ETOT 62 -1518.8263729981 -7.671E+02 4.108E+00 6.159E+04 ETOT 63 -3140.1087437275 -1.621E+03 1.219E+01 9.631E+04 ETOT 64 -2161.9641939294 9.781E+02 1.319E+00 7.936E+04 ETOT 65 -5584.4524964272 -3.422E+03 2.453E+01 1.435E+05 ETOT 66 -6301.7954144078 -7.173E+02 5.999E+01 1.659E+05 ETOT 67 -7654.9054863759 -1.353E+03 2.212E+01 2.034E+05 ETOT 68 -1380.9171830254 6.274E+03 1.560E+01 6.020E+04 ETOT 69 -1857.1551421676 -4.762E+02 8.211E+01 7.342E+04 ETOT 70 -19344.723856012 -1.749E+04 2.285E+05 1.306E+05 ETOT 71 -8483.1271970103 1.086E+04 6.409E+02 1.930E+05 ETOT 72 -10436.334864617 -1.953E+03 1.640E+02 2.437E+05 ETOT 73 -13393.911402434 -2.958E+03 5.431E+01 3.248E+05 ETOT 74 -14957.883938348 -1.564E+03 5.500E+01 3.513E+05 ETOT 75 -14269.452037700 6.884E+02 1.518E+01 3.438E+05 ETOT 76 -14233.048316118 3.640E+01 6.271E+00 3.435E+05 ETOT 77 -21930.737266563 -7.698E+03 1.542E+02 5.327E+05 ETOT 78 -11615.247214112 1.032E+04 4.953E+01 3.052E+05 ETOT 79 -12996.772040693 -1.382E+03 3.581E+01 3.152E+05 ETOT 80 -24573.155230679 -1.158E+04 4.040E+01 5.306E+05 ETOT 81 -27479.999755045 -2.907E+03 1.833E+01 5.776E+05 ETOT 82 -35511.797178258 -8.032E+03 6.556E+00 7.282E+05 ETOT 83 -32920.476496703 2.591E+03 2.913E+01 6.850E+05 ETOT 84 -31366.757544748 1.554E+03 1.711E+01 6.566E+05 ETOT 85 -25364.595349758 6.002E+03 9.502E+00 5.393E+05 ETOT 86 -24399.323931388 9.653E+02 1.818E+01 5.220E+05 ETOT 87 -18102.790993463 6.297E+03 1.258E+01 4.014E+05 ETOT 88 -26047.672547036 -7.945E+03 4.353E+01 5.736E+05 ETOT 89 -51831.651103999 -2.578E+04 7.623E+01 1.111E+06 ETOT 90 -86607.476650060 -3.478E+04 1.150E+02 1.753E+06 ETOT 91 -73384.045866104 1.322E+04 2.231E+01 1.542E+06 ETOT 92 -88612.017086639 -1.523E+04 8.667E+01 1.785E+06 ETOT 93 -117849.75179013 -2.924E+04 4.371E+02 2.484E+06 ETOT 94 -132738.08258618 -1.489E+04 2.062E+02 2.702E+06 ETOT 95 -88390.470527928 4.435E+04 1.834E+02 1.906E+06 ETOT 96 -98489.828600196 -1.010E+04 2.124E+02 1.969E+06 ETOT 97 -220765.58348963 -1.223E+05 9.049E+02 4.365E+06 ETOT 98 -275379.03740982 -5.461E+04 7.980E+02 5.396E+06 ETOT 99 -259464.26713518 1.591E+04 2.516E+02 5.106E+06 ETOT 100 -260373.65431056 -9.094E+02 4.196E+02 5.148E+06 ETOT 101 -271133.33224325 -1.076E+04 2.688E+02 5.392E+06 ETOT 102 -290648.17972049 -1.951E+04 3.721E+02 5.759E+06 ETOT 103 -279133.73204115 1.151E+04 6.419E+01 5.518E+06 ETOT 104 -248416.39721891 3.072E+04 2.843E+02 4.982E+06 ETOT 105 -575079.82395655 -3.267E+05 8.917E+02 1.169E+07 ETOT 106 -646515.24045005 -7.144E+04 7.326E+02 1.291E+07 ETOT 107 -785254.12695698 -1.387E+05 3.116E+02 1.523E+07 ETOT 108 -635315.57103547 1.499E+05 3.431E+02 1.243E+07 ETOT 109 -756034.11792807 -1.207E+05 1.061E+03 1.477E+07 ETOT 110 -1007257.8941786 -2.512E+05 6.168E+02 1.979E+07 ETOT 111 -674767.41614401 3.325E+05 3.213E+02 1.343E+07 ETOT 112 -659127.59887051 1.564E+04 7.646E+02 1.354E+07 ETOT 113 -1467653.9669685 -8.085E+05 2.711E+03 3.011E+07 ETOT 114 -1305613.9650615 1.620E+05 1.340E+03 2.626E+07 ETOT 115 -1402108.3735706 -9.649E+04 1.250E+03 2.808E+07 ETOT 116 -1179607.2699172 2.225E+05 1.533E+03 2.385E+07 ETOT 117 -2261152.8540905 -1.082E+06 1.530E+03 4.546E+07 ETOT 118 -2035946.1576967 2.252E+05 1.056E+03 4.028E+07 ETOT 119 -2425945.9627569 -3.900E+05 1.321E+03 4.804E+07 ETOT 120 -3032546.4053941 -6.066E+05 1.397E+03 6.388E+07 ETOT 121 -2390295.4164888 6.423E+05 3.094E+03 4.937E+07 ETOT 122 -2440376.6658162 -5.008E+04 2.842E+03 5.014E+07 ETOT 123 -2509457.3226133 -6.908E+04 3.149E+03 5.226E+07 ETOT 124 -5951349.4876723 -3.442E+06 1.418E+04 1.245E+08 ETOT 125 -5564521.2976000 3.868E+05 2.927E+03 1.176E+08 ETOT 126 -5934719.1467094 -3.702E+05 7.002E+03 1.171E+08 ETOT 127 -5509504.6183562 4.252E+05 1.948E+03 1.105E+08 ETOT 128 -7485141.8528585 -1.976E+06 1.616E+04 1.494E+08 ETOT 129 -7559477.6141363 -7.434E+04 4.959E+03 1.521E+08 ETOT 130 -8134516.3614843 -5.750E+05 2.107E+04 1.782E+08 ETOT 131 -10641923.806997 -2.507E+06 2.834E+04 2.188E+08 ETOT 132 -17835410.089645 -7.193E+06 2.585E+04 3.553E+08 ETOT 133 -20485425.930625 -2.650E+06 5.182E+04 4.038E+08 ETOT 134 -20697939.053333 -2.125E+05 2.471E+04 4.072E+08 ETOT 135 -25685457.200508 -4.988E+06 2.050E+04 5.255E+08 ETOT 136 -14405905.171982 1.128E+07 7.920E+03 2.923E+08 ETOT 137 -20690014.432295 -6.284E+06 4.371E+04 4.485E+08 ETOT 138 -33043413.571985 -1.235E+07 7.629E+04 7.666E+08 ETOT 139 -42144630.563811 -9.101E+06 1.388E+05 9.290E+08 ETOT 140 -44534798.157977 -2.390E+06 3.552E+05 9.752E+08 ETOT 141 -54506990.243381 -9.972E+06 9.175E+04 1.070E+09 ETOT 142 -42511189.951264 1.200E+07 4.455E+04 8.433E+08 ETOT 143 -18722968.999137 2.379E+07 1.919E+07 3.782E+08 ETOT 144 -18310639.153547 4.123E+05 9.172E+05 3.729E+08 ETOT 145 -84189078.849212 -6.588E+07 6.317E+05 1.693E+09 ETOT 146 -56916070.587190 2.727E+07 1.788E+05 1.162E+09 ETOT 147 -59766181.794936 -2.850E+06 2.686E+05 1.197E+09 ETOT 148 -72505062.486553 -1.274E+07 2.229E+05 1.442E+09 ETOT 149 -62259790.867358 1.025E+07 1.160E+05 1.248E+09 ETOT 150 -32090078.206264 3.017E+07 1.952E+04 6.940E+08 ETOT 151 -55537119.533796 -2.345E+07 2.489E+05 1.265E+09 ETOT 152 -26655211.705582 2.888E+07 6.227E+04 5.548E+08 ETOT 153 -72099974.160979 -4.544E+07 4.436E+05 1.432E+09 ETOT 154 -67788194.468922 4.312E+06 1.108E+05 1.325E+09 ETOT 155 -61342543.466407 6.446E+06 3.376E+05 1.206E+09 ETOT 156 -35400390.576016 2.594E+07 7.410E+04 7.180E+08 ETOT 157 -34894046.052817 5.063E+05 9.635E+04 7.166E+08 ETOT 158 -34989067.544535 -9.502E+04 7.670E+04 7.066E+08 ETOT 159 -115755318.07339 -8.077E+07 2.585E+05 2.345E+09 ETOT 160 -103901255.60137 1.185E+07 2.088E+04 2.076E+09 ETOT 161 -115528521.61982 -1.163E+07 8.596E+04 2.340E+09 ETOT 162 -132570414.39457 -1.704E+07 1.400E+05 2.680E+09 ETOT 163 -68893605.660105 6.368E+07 4.257E+04 1.422E+09 ETOT 164 -91478335.119714 -2.258E+07 1.698E+04 1.850E+09 ETOT 165 -46485268.737269 4.499E+07 2.936E+05 1.054E+09 ETOT 166 -59154204.381822 -1.267E+07 1.952E+05 1.234E+09 ETOT 167 -285941476.31097 -2.268E+08 3.377E+05 5.655E+09 ETOT 168 -220343930.51677 6.560E+07 2.494E+05 4.455E+09 ETOT 169 -268716644.62665 -4.837E+07 7.588E+05 5.404E+09 ETOT 170 -281413166.52066 -1.270E+07 1.221E+05 5.661E+09 ETOT 171 -145090786.77601 1.363E+08 7.079E+04 3.145E+09 ETOT 172 -173091077.68224 -2.800E+07 1.035E+06 3.500E+09 ETOT 173 -48389381.603593 1.247E+08 3.237E+05 1.062E+09 ETOT 174 -7849623.4303401 4.054E+07 3.381E+08 2.560E+08 ETOT 175 -375859135.81810 -3.680E+08 2.744E+06 7.891E+09 ETOT 176 -87478189.431195 2.884E+08 2.911E+06 2.611E+09 ETOT 177 -98275347.111882 -1.080E+07 1.600E+06 2.929E+09 ETOT 178 -70264203.612631 2.801E+07 6.058E+05 2.191E+09 ETOT 179 -21145374.169001 4.912E+07 1.065E+05 6.899E+08 ETOT 180 -35353803.839563 -1.421E+07 1.181E+06 1.070E+09 ETOT 181 -15497654.354380 1.986E+07 7.934E+04 5.302E+08 ETOT 182 -227159867.47683 -2.117E+08 2.495E+07 6.665E+09 ETOT 183 -279905736.15691 -5.275E+07 1.551E+07 8.393E+09 ETOT 184 -82908021.358627 1.970E+08 4.564E+06 3.448E+09 ETOT 185 -127463983.71677 -4.456E+07 4.133E+06 4.539E+09 ETOT 186 -61937095.807861 6.553E+07 1.618E+06 2.317E+09 ETOT 187 -4385943.1510475 5.755E+07 2.425E+05 1.300E+08 ETOT 188 -17857721.389815 -1.347E+07 3.427E+05 6.028E+08 ETOT 189 -24361409.753955 -6.504E+06 1.056E+06 8.198E+08 ETOT 190 -18573830.833901 5.788E+06 2.569E+05 6.126E+08 ETOT 191 -27791921.782843 -9.218E+06 5.213E+05 9.281E+08 ETOT 192 -16186673.452030 1.161E+07 3.219E+05 4.868E+08 ETOT 193 -18818169.753959 -2.631E+06 4.506E+05 5.528E+08 ETOT 194 -16925890.066502 1.892E+06 3.100E+05 4.686E+08 ETOT 195 -20162757.697388 -3.237E+06 4.940E+05 5.078E+08 ETOT 196 -172538477.41188 -1.524E+08 5.166E+06 5.561E+09 ETOT 197 -65986083.954151 1.066E+08 1.287E+06 2.114E+09 ETOT 198 -31752028.957669 3.423E+07 5.311E+05 7.105E+08 ETOT 199 -34862663.912715 -3.111E+06 3.555E+05 7.991E+08 ETOT 200 -37257821.079143 -2.395E+06 3.672E+05 7.959E+08 ETOT 201 -48161481.345931 -1.090E+07 9.851E+04 9.274E+08 ETOT 202 -44411533.310608 3.750E+06 1.326E+05 8.572E+08 ETOT 203 -44743162.341864 -3.316E+05 3.803E+04 8.623E+08 ETOT 204 -85705644.603675 -4.096E+07 1.253E+05 1.726E+09 ETOT 205 -104320817.47053 -1.862E+07 2.616E+05 2.058E+09 ETOT 206 -48560855.434795 5.576E+07 2.290E+05 9.875E+08 ETOT 207 -7787742.3373621 4.077E+07 1.396E+05 2.084E+08 ETOT 208 -4419624.6181496 3.368E+06 1.142E+05 1.500E+08 ETOT 209 -7159855.7132217 -2.740E+06 1.168E+05 1.965E+08 ETOT 210 -10503444.416923 -3.344E+06 4.877E+04 2.808E+08 ETOT 211 -21126346.097450 -1.062E+07 2.003E+06 5.000E+08 ETOT 212 -60016137.721067 -3.889E+07 3.117E+06 2.057E+09 ETOT 213 -65626150.003008 -5.610E+06 2.117E+06 2.217E+09 ETOT 214 -12906867.978303 5.272E+07 1.347E+06 2.947E+08 ETOT 215 -32327833.005249 -1.942E+07 1.143E+06 6.900E+08 ETOT 216 -12009349.518908 2.032E+07 6.818E+06 3.610E+08 ETOT 217 -12359941.229909 -3.506E+05 4.301E+05 3.681E+08 ETOT 218 -25108909.333182 -1.275E+07 4.268E+05 8.748E+08 ETOT 219 -32295187.925638 -7.186E+06 5.523E+05 1.059E+09 ETOT 220 -33123095.992783 -8.279E+05 8.629E+05 8.627E+08 ETOT 221 -39178270.151107 -6.055E+06 2.235E+05 1.106E+09 ETOT 222 -39642754.434563 -4.645E+05 1.494E+05 1.078E+09 ETOT 223 -85260663.310240 -4.562E+07 6.243E+05 2.181E+09 ETOT 224 -97142048.551803 -1.188E+07 2.790E+05 2.525E+09 ETOT 225 -67310352.148877 2.983E+07 1.803E+05 2.005E+09 ETOT 226 -63157928.685219 4.152E+06 6.170E+05 2.309E+09 ETOT 227 -88225540.520433 -2.507E+07 2.189E+06 3.041E+09 ETOT 228 -88648229.145117 -4.227E+05 1.238E+06 3.197E+09 ETOT 229 -278334681.39297 -1.897E+08 1.339E+07 9.339E+09 ETOT 230 -201710881.98012 7.662E+07 4.331E+06 7.392E+09 ETOT 231 -486243556.84074 -2.845E+08 2.463E+07 1.506E+10 ETOT 232 -765705498.05299 -2.795E+08 1.001E+07 2.340E+10 ETOT 233 -460038296.73800 3.057E+08 4.509E+06 1.402E+10 ETOT 234 -361263359.08972 9.877E+07 4.043E+07 1.006E+10 ETOT 235 -1229987394.4110 -8.687E+08 6.554E+07 3.323E+10 ETOT 236 -1084055043.2196 1.459E+08 2.879E+07 2.674E+10 ETOT 237 -1864389946.0412 -7.803E+08 1.028E+08 5.808E+10 ETOT 238 -748463737.61367 1.116E+09 2.047E+07 2.790E+10 ETOT 239 -767995251.68040 -1.953E+07 4.313E+07 2.785E+10 ETOT 240 -649585008.08887 1.184E+08 2.192E+07 2.517E+10 ETOT 241 -171637990.74351 4.779E+08 6.003E+06 6.695E+09 ETOT 242 -308986653.71682 -1.373E+08 2.550E+06 9.972E+09 ETOT 243 -540945854.02369 -2.320E+08 8.691E+06 2.033E+10 ETOT 244 -1605252897.6565 -1.064E+09 4.283E+07 5.741E+10 ETOT 245 -2232498901.7983 -6.272E+08 1.121E+08 7.766E+10 ETOT 246 -2055204375.3073 1.773E+08 3.581E+07 7.350E+10 ETOT 247 -1314257944.7541 7.409E+08 3.737E+07 5.025E+10 ETOT 248 -1014671986.0904 2.996E+08 1.106E+07 4.041E+10 ETOT 249 -942168176.88554 7.250E+07 2.071E+07 3.556E+10 ETOT 250 -2372282245.0756 -1.430E+09 4.060E+07 7.203E+10 ETOT 251 -6626846396.3056 -4.255E+09 3.905E+08 1.731E+11 ETOT 252 -15120998827.636 -8.494E+09 1.170E+10 5.538E+11 ETOT 253 -7373175577.0514 7.748E+09 4.201E+08 2.719E+11 ETOT 254 -5297787805.0272 2.075E+09 1.680E+08 2.220E+11 ETOT 255 -6762522187.8374 -1.465E+09 8.959E+08 2.514E+11 ETOT 256 -6682804003.2712 7.972E+07 3.353E+08 2.522E+11 ETOT 257 -5655510229.6699 1.027E+09 1.517E+08 2.146E+11 ETOT 258 -19927471911.593 -1.427E+10 1.852E+09 7.223E+11 ETOT 259 -19130831897.806 7.966E+08 5.763E+08 5.261E+11 ETOT 260 -109635269179.81 -9.050E+10 5.430E+09 3.897E+12 ETOT 261 -18073536753.222 9.156E+10 1.848E+09 8.168E+11 ETOT 262 -22814192907.408 -4.741E+09 9.023E+08 8.400E+11 ETOT 263 -16792577396.448 6.022E+09 6.816E+08 4.797E+11 ETOT 264 -21563856223.085 -4.771E+09 6.062E+08 6.328E+11 ETOT 265 -23470952177.033 -1.907E+09 2.808E+08 6.411E+11 ETOT 266 -43941925472.004 -2.047E+10 1.516E+09 1.067E+12 ETOT 267 -46993451145.746 -3.052E+09 1.537E+09 1.228E+12 ETOT 268 -105778119684.47 -5.878E+10 9.784E+09 3.839E+12 ETOT 269 -48912720783.590 5.687E+10 5.274E+08 1.704E+12 ETOT 270 -60538005412.385 -1.163E+10 2.068E+09 1.570E+12 ETOT 271 -45391292748.114 1.515E+10 7.223E+08 9.750E+11 ETOT 272 -111074504240.40 -6.568E+10 3.475E+08 2.371E+12 ETOT 273 -71978615018.884 3.910E+10 1.183E+08 1.544E+12 ETOT 274 -118785989739.70 -4.681E+10 1.087E+08 2.616E+12 ETOT 275 -109086736886.75 9.699E+09 1.074E+08 2.626E+12 ETOT 276 -69133215439.094 3.995E+10 2.406E+07 1.713E+12 ETOT 277 -70788545237.996 -1.655E+09 2.483E+07 1.700E+12 ETOT 278 -64029692627.179 6.759E+09 8.558E+07 1.539E+12 ETOT 279 -64669558923.474 -6.399E+08 1.602E+08 1.452E+12 ETOT 280 -192611921637.39 -1.279E+11 6.582E+08 5.133E+12 ETOT 281 -153844470308.01 3.877E+10 2.415E+08 3.899E+12 ETOT 282 -170328286633.12 -1.648E+10 3.134E+08 3.998E+12 ETOT 283 -111827345394.97 5.850E+10 3.311E+08 2.520E+12 ETOT 284 -85955790765.237 2.587E+10 9.826E+07 1.781E+12 ETOT 285 -125300221758.40 -3.934E+10 4.354E+07 2.536E+12 ETOT 286 -105917402475.39 1.938E+10 2.486E+07 2.228E+12 ETOT 287 -228933634997.63 -1.230E+11 1.023E+08 4.856E+12 ETOT 288 -235969199205.77 -7.036E+09 7.085E+07 4.892E+12 ETOT 289 -472021234756.05 -2.361E+11 6.507E+08 1.027E+13 ETOT 290 -303426366165.05 1.686E+11 4.623E+08 6.479E+12 ETOT 291 -323890896485.57 -2.046E+10 2.455E+08 6.871E+12 ETOT 292 -287478629147.70 3.641E+10 2.028E+07 6.023E+12 ETOT 293 -280006536343.74 7.472E+09 2.933E+07 5.898E+12 ETOT 294 -242338389040.43 3.767E+10 1.518E+08 5.795E+12 ETOT 295 -467848390085.38 -2.255E+11 2.091E+08 1.094E+13 ETOT 296 -556438479858.40 -8.859E+10 1.829E+08 1.317E+13 ETOT 297 -741031234570.70 -1.846E+11 3.955E+08 1.756E+13 ETOT 298 -634676442353.24 1.064E+11 4.531E+08 1.368E+13 ETOT 299 -402679855029.28 2.320E+11 2.849E+08 8.517E+12 ETOT 300 -525395790028.91 -1.227E+11 2.833E+08 1.105E+13 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.98876896E+08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.98876896E+08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.98876916E+08 sigma(2 1)= 6.74220054E-07 scprqt: WARNING - nstep= 300 was not enough SCF cycles to converge; maximum energy difference= 1.227E+11 exceeds toldfe= 3.675E-08 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 4.7738877, 0.0000000, 0.0000000, ] - [ -2.3869438, 4.1343080, 0.0000000, ] - [ 0.0000000, 0.0000000, 89.0587950, ] lattice_lengths: [ 4.77389, 4.77389, 89.05879, ] lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7577287E+03 convergence: {deltae: -1.227E+11, res2: 1.105E+13, residm: 2.833E+08, diffor: null, } etotal : -5.25395790E+11 entropy : 0.00000000E+00 fermie : -3.34304023E+05 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.98876896E+08, 6.74220054E-07, 0.00000000E+00, ] - [ 6.74220054E-07, -2.98876896E+08, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.98876916E+08, ] pressure_GPa: 8.7933E+12 xred : - [ -2.4883E-09, -1.8650E-09, -4.3342E-09, C] - [ -2.4883E-09, -1.8650E-09, 3.2825E-02, C] - [ 3.3333E-01, 6.6667E-01, 4.3767E-02, C] - [ 3.3333E-01, 6.6667E-01, 7.6593E-02, C] - [ 6.6667E-01, 3.3333E-01, 8.7535E-02, C] - [ 6.6667E-01, 3.3333E-01, 1.2036E-01, C] - [ -2.4883E-09, -1.8650E-09, 1.3130E-01, C] - [ -2.4883E-09, -1.8650E-09, 1.6413E-01, C] - [ 3.3333E-01, 6.6667E-01, 1.7507E-01, C] - [ 3.3333E-01, 6.6667E-01, 2.0789E-01, C] - [ 6.6667E-01, 3.3333E-01, 2.1884E-01, C] - [ 6.6667E-01, 3.3333E-01, 2.5166E-01, C] - [ -2.4883E-09, -1.8650E-09, 2.6260E-01, C] - [ -2.4883E-09, -1.8650E-09, 2.9543E-01, C] - [ 3.3333E-01, 6.6667E-01, 3.0637E-01, C] - [ 3.3333E-01, 6.6667E-01, 3.3920E-01, C] - [ 6.6667E-01, 3.3333E-01, 3.5014E-01, C] - [ 6.6667E-01, 3.3333E-01, 3.8296E-01, C] - [ -2.4883E-09, -1.8650E-09, 3.9391E-01, C] - [ -2.4883E-09, -1.8650E-09, 4.2673E-01, C] - [ 3.3333E-01, 6.6667E-01, 4.3767E-01, C] - [ 3.3333E-01, 6.6667E-01, 4.7050E-01, C] - [ 6.6667E-01, 3.3333E-01, 4.8144E-01, C] - [ 6.6667E-01, 3.3333E-01, 5.1427E-01, C] - [ -2.4883E-09, -1.8650E-09, 5.2521E-01, C] - [ -2.4883E-09, -1.8650E-09, 5.5803E-01, C] - [ 3.3333E-01, 6.6667E-01, 5.6897E-01, C] - [ 3.3333E-01, 6.6667E-01, 6.0180E-01, C] - [ 6.6667E-01, 3.3333E-01, 6.1274E-01, C] - [ 6.6667E-01, 3.3333E-01, 6.4557E-01, C] - [ -2.4883E-09, -1.8650E-09, 6.5651E-01, C] - [ -2.4883E-09, -1.8650E-09, 6.8933E-01, C] - [ 3.3333E-01, 6.6667E-01, 7.0028E-01, C] - [ 3.3333E-01, 6.6667E-01, 7.3310E-01, C] - [ 6.6667E-01, 3.3333E-01, 7.4404E-01, C] - [ 6.6667E-01, 3.3333E-01, 7.7687E-01, C] cartesian_forces: # hartree/bohr - [ 1.54013204E-26, 3.89509303E-27, -7.32667031E+04, ] - [ 1.63037782E-26, 4.93716158E-27, -1.72936012E+02, ] - [ 1.63037782E-26, 5.71871299E-27, -1.83437656E+02, ] - [ 1.99136095E-26, 2.47853110E-28, -1.48473805E+02, ] - [ 1.81086939E-26, 5.97923013E-27, -1.37223255E+02, ] - [ 1.26939468E-26, 3.37405876E-27, -1.21596393E+02, ] - [ 1.63037782E-26, 5.71871299E-27, -1.05251932E+02, ] - [ 1.63037782E-26, 5.58845442E-27, -1.03441663E+02, ] - [ 2.53283565E-26, 1.22316414E-26, -9.91292663E+01, ] - [ 1.73190433E-26, 1.21665121E-26, -8.16499342E+01, ] - [ 1.81086939E-26, 1.58788813E-26, -7.97485272E+01, ] - [ 1.26939468E-26, -7.94215439E-28, -6.16301177E+01, ] - [ 1.63037782E-26, 5.97923013E-27, -5.84338181E+01, ] - [ 1.63037782E-26, 5.19767872E-27, -4.45558331E+01, ] - [ 1.63037782E-26, 1.05496777E-25, -3.71267724E+01, ] - [ -1.35309138E-25, 1.01328502E-25, -2.90724216E+01, ] - [ 1.44988625E-26, 1.81095593E-27, -1.60288101E+01, ] - [ 1.72062360E-26, 1.01475043E-26, 1.04998463E+00, ] - [ 1.63037782E-26, 5.45819585E-27, -1.04998463E+00, ] - [ 1.26939468E-26, 3.37405876E-27, 1.60288101E+01, ] - [ -4.45754634E-25, -5.28080901E-25, 2.90724216E+01, ] - [ 4.51824289E-26, 1.47179518E-25, 3.71267724E+01, ] - [ 1.63037782E-26, 5.71871299E-27, 4.45558331E+01, ] - [ 1.63037782E-26, 5.45819585E-27, 5.84338181E+01, ] - [ 1.99136095E-26, 7.54233295E-27, 6.16301177E+01, ] - [ 1.26939468E-26, 2.47853110E-28, 7.97485272E+01, ] - [ 1.63037782E-26, 9.62647005E-27, 8.16499342E+01, ] - [ 1.99136095E-26, 7.54233295E-27, 9.91292663E+01, ] - [ 1.63037782E-26, 6.50026440E-27, 1.03441663E+02, ] - [ 1.63037782E-26, 5.71871299E-27, 1.05251932E+02, ] - [ 7.73042875E-27, -1.44550828E-27, 1.21596393E+02, ] - [ 1.35964047E-26, 3.63457589E-27, 1.37223255E+02, ] - [ 1.63037782E-26, -7.94215439E-28, 1.48473805E+02, ] - [ 1.63037782E-26, 5.45819585E-27, 1.83437656E+02, ] - [ 1.63037782E-26, 5.97923013E-27, 1.72936012E+02, ] - [ 1.72062360E-26, 5.97923013E-27, 7.32667031E+04, ] force_length_stats: {min: 1.04998463E+00, max: 7.32667031E+04, mean: 4.15263830E+03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.50737 68.81245394 2 1.50737 0.01114566 3 1.50737 0.00576113 4 1.50737 0.00504131 5 1.50737 0.00499219 6 1.50737 0.00102778 7 1.50737 0.00187010 8 1.50737 0.00135165 9 1.50737 0.00124320 10 1.50737 0.00059756 11 1.50737 0.00054195 12 1.50737 0.00063098 13 1.50737 0.00065476 14 1.50737 0.00057124 15 1.50737 0.00039678 16 1.50737 0.00060922 17 1.50737 0.00062906 18 1.50737 0.00038949 19 1.50737 0.00038790 20 1.50737 0.00064081 21 1.50737 0.00061694 22 1.50737 0.00039572 23 1.50737 0.00056344 24 1.50737 0.00064812 25 1.50737 0.00062969 26 1.50737 0.00054951 27 1.50737 0.00061184 28 1.50737 0.00124289 29 1.50737 0.00135043 30 1.50737 0.00186212 31 1.50737 0.00099807 32 1.50737 0.00499121 33 1.50737 0.00509157 34 1.50737 0.00577980 35 1.50737 0.01132793 36 1.50737 68.61885253 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.281351444174056 Compensation charge over fine fft grid = 1.326583153142147 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 ********* ********* 0.00000 -97.73595 0.00000 0.00000 ********* 0.00000 ********* ********* 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 -97.73595 ********* 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 ********* ********* 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 ********* 0.00000 0.00000 ********* pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 22 components have a value greater than 100.0). It can cause instabilities during SCF convergence. Action: you should check your atomic dataset (psp file) and look for "high" projector functions... Atom # 36 ********* ********* 0.00000 97.73595 0.00000 0.00000 ********* 0.00000 ********* ********* 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 97.73595 ********* 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 ********* ********* 0.00000 ********* 0.00000 0.00000 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 ********* 0.00000 0.00000 ********* pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 22 components have a value greater than 100.0). It can cause instabilities during SCF convergence. Action: you should check your atomic dataset (psp file) and look for "high" projector functions... Augmentation waves occupancies Rhoij: Atom # 1 63.56303 8.44838 0.00000 -8.16448 0.00000 0.00000 -1.24851 0.00000 8.44838 1.18242 0.00000 -0.75866 0.00000 0.00000 -0.15661 0.00000 0.00000 0.00000 19.76123 0.00000 0.00000 4.01446 0.00000 0.00000 -8.16448 -0.75866 0.00000 18.85100 0.00000 0.00000 3.97376 0.00000 0.00000 0.00000 0.00000 0.00000 19.76123 0.00000 0.00000 4.01446 0.00000 0.00000 4.01446 0.00000 0.00000 1.03244 0.00000 0.00000 -1.24851 -0.15661 0.00000 3.97376 0.00000 0.00000 0.96788 0.00000 0.00000 0.00000 0.00000 0.00000 4.01446 0.00000 0.00000 1.03244 pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 1 components have a value greater than 25.0). It can cause instabilities during SCF convergence. Action: you should check your atomic dataset (psp file) and look for "high" projector functions... Atom # 36 63.56303 8.44838 0.00000 8.16448 0.00000 0.00000 1.24851 0.00000 8.44838 1.18242 0.00000 0.75866 0.00000 0.00000 0.15661 0.00000 0.00000 0.00000 19.76123 0.00000 0.00000 4.01446 0.00000 0.00000 8.16448 0.75866 0.00000 18.85100 0.00000 0.00000 3.97376 0.00000 0.00000 0.00000 0.00000 0.00000 19.76123 0.00000 0.00000 4.01446 0.00000 0.00000 4.01446 0.00000 0.00000 1.03244 0.00000 0.00000 1.24851 0.15661 0.00000 3.97376 0.00000 0.00000 0.96788 0.00000 0.00000 0.00000 0.00000 0.00000 4.01446 0.00000 0.00000 1.03244 pawio_print_ij: WARNING - The matrix seems to have high value(s) ! ( 1 components have a value greater than 25.0). It can cause instabilities during SCF convergence. Action: you should check your atomic dataset (psp file) and look for "high" projector functions... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 57.690E+06; max= 28.326E+07 reduced coordinates (array xred) for 36 atoms -0.000000002488 -0.000000001865 -0.000000004334 -0.000000002488 -0.000000001865 0.032825478622 0.333333330845 0.666666664802 0.043767295314 0.333333330845 0.666666664802 0.076592778270 0.666666664178 0.333333331468 0.087534594963 0.666666664178 0.333333331468 0.120360077919 -0.000000002488 -0.000000001865 0.131301894611 -0.000000002488 -0.000000001865 0.164127377567 0.333333330845 0.666666664802 0.175069194259 0.333333330845 0.666666664802 0.207894677215 0.666666664178 0.333333331468 0.218836493908 0.666666664178 0.333333331468 0.251661976864 -0.000000002488 -0.000000001865 0.262603793556 -0.000000002488 -0.000000001865 0.295429276512 0.333333330845 0.666666664802 0.306371093204 0.333333330845 0.666666664802 0.339196576160 0.666666664178 0.333333331468 0.350138392853 0.666666664178 0.333333331468 0.382963875809 -0.000000002488 -0.000000001865 0.393905692501 -0.000000002488 -0.000000001865 0.426731175457 0.333333330845 0.666666664802 0.437672992149 0.333333330845 0.666666664802 0.470498475105 0.666666664178 0.333333331468 0.481440291798 0.666666664178 0.333333331468 0.514265774754 -0.000000002488 -0.000000001865 0.525207591446 -0.000000002488 -0.000000001865 0.558033074402 0.333333330845 0.666666664802 0.568974891094 0.333333330845 0.666666664802 0.601800374050 0.666666664178 0.333333331468 0.612742190743 0.666666664178 0.333333331468 0.645567673699 -0.000000002488 -0.000000001865 0.656509490391 -0.000000002488 -0.000000001865 0.689334973347 0.333333330845 0.666666664802 0.700276790039 0.333333330845 0.666666664802 0.733102272995 0.666666664178 0.333333331468 0.744044089688 0.666666664178 0.333333331468 0.776869572644 rms dE/dt= 8.8796E+05; max dE/dt= 6.5250E+06; dE/dt below (all hartree) 1 0.000000000000 0.0000000000006525044.292177580297 2 0.000000000000 0.000000000000 15401.472820250021 3 0.000000000000 -0.000000000000 16336.736610169619 4 -0.000000000000 0.000000000000 13222.898122952480 5 -0.000000000000 0.000000000000 12220.937768527388 6 0.000000000000 0.000000000000 10829.228213203291 7 0.000000000000 -0.000000000000 9373.610244701369 8 0.000000000000 -0.000000000000 9212.389884123259 9 -0.000000000000 -0.000000000000 8828.333001290517 10 -0.000000000000 -0.000000000000 7271.644750924631 11 -0.000000000000 -0.000000000000 7102.307736966045 12 0.000000000000 0.000000000000 5488.704014132504 13 0.000000000000 -0.000000000000 5204.045423060398 14 0.000000000000 0.000000000000 3968.088803446783 15 0.000000000000 -0.000000000000 3306.465615932393 16 0.000000000000 -0.000000000000 2589.154832144831 17 0.000000000000 0.000000000000 1427.506513991173 18 -0.000000000000 -0.000000000000 -93.510366215165 19 0.000000000000 0.000000000000 93.510366215165 20 0.000000000000 0.000000000000 -1427.506513991173 21 0.000000000000 0.000000000000 -2589.154832144831 22 -0.000000000000 -0.000000000000 -3306.465615932393 23 0.000000000000 -0.000000000000 -3968.088803446783 24 0.000000000000 0.000000000000 -5204.045423060398 25 -0.000000000000 0.000000000000 -5488.704014132504 26 0.000000000000 0.000000000000 -7102.307736966045 27 0.000000000000 -0.000000000000 -7271.644750924629 28 -0.000000000000 0.000000000000 -8828.333001290519 29 0.000000000000 -0.000000000000 -9212.389884123259 30 0.000000000000 -0.000000000000 -9373.610244701369 31 0.000000000000 0.000000000000 -10829.228213203291 32 0.000000000000 0.000000000000 -12220.937768527388 33 0.000000000000 0.000000000000 -13222.898122952480 34 0.000000000000 0.000000000000 -16336.736610169617 35 0.000000000000 -0.000000000000 -15401.472820250021 36 -0.000000000000 0.000000000000******************** cartesian coordinates (angstrom) at end: 1 -0.00000000393042 -0.00000000408023 -0.00000020426278 2 -0.00000000393042 -0.00000000408023 1.54699536623937 3 -0.00000000393041 1.45852104730441 2.06266003992736 4 -0.00000000393041 1.45852104730441 3.60965561043074 5 1.26311627852307 0.72926052161209 4.12532028411873 6 1.26311627852307 0.72926052161209 5.67231585462088 7 -0.00000000393042 -0.00000000408023 6.18798052828039 8 -0.00000000393042 -0.00000000408023 7.73497609878254 9 -0.00000000393041 1.45852104730441 8.25064077247052 10 -0.00000000393041 1.45852104730441 9.79763634297390 11 1.26311627852307 0.72926052161209 10.31330101666189 12 1.26311627852307 0.72926052161209 11.86029658716404 13 -0.00000000393042 -0.00000000408023 12.37596126082355 14 -0.00000000393042 -0.00000000408023 13.92295683132570 15 -0.00000000393041 1.45852104730441 14.43862150501368 16 -0.00000000393041 1.45852104730441 15.98561707551707 17 1.26311627852307 0.72926052161209 16.50128174920505 18 1.26311627852307 0.72926052161209 18.04827731970720 19 -0.00000000393042 -0.00000000408023 18.56394199336671 20 -0.00000000393042 -0.00000000408023 20.11093756386886 21 -0.00000000393041 1.45852104730441 20.62660223755684 22 -0.00000000393041 1.45852104730441 22.17359780806023 23 1.26311627852307 0.72926052161209 22.68926248174821 24 1.26311627852307 0.72926052161209 24.23625805225036 25 -0.00000000393042 -0.00000000408023 24.75192272590987 26 -0.00000000393042 -0.00000000408023 26.29891829641202 27 -0.00000000393041 1.45852104730441 26.81458297010001 28 -0.00000000393041 1.45852104730441 28.36157854060339 29 1.26311627852307 0.72926052161209 28.87724321429137 30 1.26311627852307 0.72926052161209 30.42423878479353 31 -0.00000000393042 -0.00000000408023 30.93990345845303 32 -0.00000000393042 -0.00000000408023 32.48689902895519 33 -0.00000000393041 1.45852104730441 33.00256370264317 34 -0.00000000393041 1.45852104730441 34.54955927314654 35 1.26311627852307 0.72926052161209 35.06522394683454 36 1.26311627852307 0.72926052161209 36.61221951733669 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -73266.70311263673648 2 0.00000000000000 0.00000000000000 -172.93601178636948 3 0.00000000000000 0.00000000000000 -183.43765612159442 4 0.00000000000000 0.00000000000000 -148.47380457239620 5 0.00000000000000 0.00000000000000 -137.22325537592533 6 0.00000000000000 0.00000000000000 -121.59639274586009 7 0.00000000000000 0.00000000000000 -105.25193211568430 8 0.00000000000000 0.00000000000000 -103.44166328603829 9 0.00000000000000 0.00000000000000 -99.12926625808178 10 0.00000000000000 0.00000000000000 -81.64993419972043 11 0.00000000000000 0.00000000000000 -79.74852722497273 12 0.00000000000000 -0.00000000000000 -61.63011766198782 13 0.00000000000000 0.00000000000000 -58.43381805900363 14 0.00000000000000 0.00000000000000 -44.55583307461230 15 0.00000000000000 0.00000000000000 -37.12677244583367 16 -0.00000000000000 0.00000000000000 -29.07242156606101 17 0.00000000000000 0.00000000000000 -16.02881011510267 18 0.00000000000000 0.00000000000000 1.04998463346084 19 0.00000000000000 0.00000000000000 -1.04998463346165 20 0.00000000000000 0.00000000000000 16.02881011510186 21 -0.00000000000000 -0.00000000000000 29.07242156606020 22 0.00000000000000 0.00000000000000 37.12677244583286 23 0.00000000000000 0.00000000000000 44.55583307461149 24 0.00000000000000 0.00000000000000 58.43381805900282 25 0.00000000000000 0.00000000000000 61.63011766198701 26 0.00000000000000 0.00000000000000 79.74852722497194 27 0.00000000000000 0.00000000000000 81.64993419971961 28 0.00000000000000 0.00000000000000 99.12926625808100 29 0.00000000000000 0.00000000000000 103.44166328603750 30 0.00000000000000 0.00000000000000 105.25193211568350 31 0.00000000000000 -0.00000000000000 121.59639274585929 32 0.00000000000000 0.00000000000000 137.22325537592454 33 0.00000000000000 -0.00000000000000 148.47380457239541 34 0.00000000000000 0.00000000000000 183.43765612159362 35 0.00000000000000 0.00000000000000 172.93601178636868 36 0.00000000000000 0.00000000000000 73266.70311263673648 frms,max,avg= 9.9704984E+03 7.3266703E+04 0.000E+00 0.000E+00 4.042E-13 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -3767525.03734396584332 2 0.00000000000000 0.00000000000000 -8892.72652628999094 3 0.00000000000000 0.00000000000000 -9432.74274491819597 4 0.00000000000000 0.00000000000000 -7634.82936111176514 5 0.00000000000000 0.00000000000000 -7056.30290938360849 6 0.00000000000000 0.00000000000000 -6252.73739172418027 7 0.00000000000000 0.00000000000000 -5412.27150435645308 8 0.00000000000000 0.00000000000000 -5319.18374620348186 9 0.00000000000000 0.00000000000000 -5097.43139372194037 10 0.00000000000000 0.00000000000000 -4198.60807605900573 11 0.00000000000000 0.00000000000000 -4100.83380644939280 12 0.00000000000000 -0.00000000000000 -3169.14780495897594 13 0.00000000000000 0.00000000000000 -3004.78748479304068 14 0.00000000000000 0.00000000000000 -2291.15286394492523 15 0.00000000000000 0.00000000000000 -1909.13523883300240 16 -0.00000000000000 0.00000000000000 -1494.96389892098296 17 0.00000000000000 0.00000000000000 -824.23448663497868 18 0.00000000000000 0.00000000000000 53.99237617268803 19 0.00000000000000 0.00000000000000 -53.99237617272959 20 0.00000000000000 0.00000000000000 824.23448663493707 21 -0.00000000000000 -0.00000000000000 1494.96389892094135 22 0.00000000000000 0.00000000000000 1909.13523883296057 23 0.00000000000000 0.00000000000000 2291.15286394488339 24 0.00000000000000 0.00000000000000 3004.78748479299884 25 0.00000000000000 0.00000000000000 3169.14780495893456 26 0.00000000000000 0.00000000000000 4100.83380644935187 27 0.00000000000000 0.00000000000000 4198.60807605896298 28 0.00000000000000 0.00000000000000 5097.43139372190035 29 0.00000000000000 0.00000000000000 5319.18374620344093 30 0.00000000000000 0.00000000000000 5412.27150435641215 31 0.00000000000000 -0.00000000000000 6252.73739172413934 32 0.00000000000000 0.00000000000000 7056.30290938356757 33 0.00000000000000 -0.00000000000000 7634.82936111172421 34 0.00000000000000 0.00000000000000 9432.74274491815595 35 0.00000000000000 0.00000000000000 8892.72652628995093 36 0.00000000000000 0.00000000000000 3767525.03734396584332 frms,max,avg= 5.1270360E+05 3.7675250E+06 0.000E+00 0.000E+00 2.079E-11 e/A length scales= 1.889726132886 1.889726132886 1.889726132886 bohr = 1.000000000000 1.000000000000 1.000000000000 angstroms prteigrs : about to open file xo_EIG Fermi (or HOMO) energy (hartree) =********** Average Vxc (hartree)= -8.04159 Eigenvalues (hartree) for nkpt= 19 k points: kpt# 1, nband= 77, wtk= 0.00694, kpt= 0.0000 0.0000 0.0000 (reduced coord) ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** ********** prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.07540186523294E+03 hartree : 5.25360314869580E+11 xc : -4.78142061724949E+07 Ewald energy : 1.96043626284825E+03 psp_core : 1.29002310866312E+01 local_psp : 3.34447518852363E+06 spherical_terms : 3.69854085699171E+01 total_energy : 5.25315849224320E+11 total_energy_eV : 1.42945712209848E+13 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -5.12702161890230E+07 Ewald energy : 1.96043626284825E+03 psp_core : 1.29002310866312E+01 xc_dc : -5.25344521801225E+11 spherical_terms : 1.51676769605040E+01 total_energy_dc : -5.25395790028910E+11 total_energy_dc_eV : -1.42967465209046E+13 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.98876896E+08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.98876896E+08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.98876916E+08 sigma(2 1)= 6.74220054E-07 -Cartesian components of stress tensor (GPa) [Pressure= 8.7933E+12 GPa] - sigma(1 1)= -8.79326040E+12 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -8.79326040E+12 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -8.79326098E+12 sigma(2 1)= 1.98362355E-02 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.8897261329E+00 1.8897261329E+00 1.8897261329E+00 Bohr amu 1.20110000E+01 chkexit 1 chkprim 0 chksymtnons 0 diemac 3.00000000E+00 diemix 1.00000000E+00 ecut 2.93994603E+01 Hartree etotal -5.2539579003E+11 fcart 1.5401320353E-26 3.8950930297E-27 -7.3266703113E+04 1.6303778189E-26 4.9371615783E-27 -1.7293601179E+02 1.6303778189E-26 5.7187129898E-27 -1.8343765612E+02 1.9913609531E-26 2.4785310965E-28 -1.4847380457E+02 1.8108693860E-26 5.9792301269E-27 -1.3722325538E+02 1.2693946847E-26 3.3740587554E-27 -1.2159639275E+02 1.6303778189E-26 5.7187129898E-27 -1.0525193212E+02 1.6303778189E-26 5.5884544212E-27 -1.0344166329E+02 2.5328356545E-26 1.2231641418E-26 -9.9129266258E+01 1.7319043254E-26 1.2166512134E-26 -8.1649934200E+01 1.8108693860E-26 1.5878881339E-26 -7.9748527225E+01 1.2693946847E-26 -7.9421543894E-28 -6.1630117662E+01 1.6303778189E-26 5.9792301269E-27 -5.8433818059E+01 1.6303778189E-26 5.1976787155E-27 -4.4555833075E+01 1.6303778189E-26 1.0549677652E-25 -3.7126772446E+01 -1.3530913819E-25 1.0132850232E-25 -2.9072421566E+01 1.4498862518E-26 1.8109559325E-27 -1.6028810115E+01 1.7206236025E-26 1.0147504321E-26 1.0499846335E+00 1.6303778189E-26 5.4581958526E-27 -1.0499846335E+00 1.2693946847E-26 3.3740587554E-27 1.6028810115E+01 -4.4575463362E-25 -5.2808090103E-25 2.9072421566E+01 4.5182428927E-26 1.4717951846E-25 3.7126772446E+01 1.6303778189E-26 5.7187129898E-27 4.4555833075E+01 1.6303778189E-26 5.4581958526E-27 5.8433818059E+01 1.9913609531E-26 7.5423329498E-27 6.1630117662E+01 1.2693946847E-26 2.4785310965E-28 7.9748527225E+01 1.6303778189E-26 9.6264700470E-27 8.1649934200E+01 1.9913609531E-26 7.5423329498E-27 9.9129266258E+01 1.6303778189E-26 6.5002644012E-27 1.0344166329E+02 1.6303778189E-26 5.7187129898E-27 1.0525193212E+02 7.7304287512E-27 -1.4455082818E-27 1.2159639275E+02 1.3596404682E-26 3.6345758926E-27 1.3722325538E+02 1.6303778189E-26 -7.9421543894E-28 1.4847380457E+02 1.6303778189E-26 5.4581958526E-27 1.8343765612E+02 1.6303778189E-26 5.9792301269E-27 1.7293601179E+02 1.7206236025E-26 5.9792301269E-27 7.3266703113E+04 - fftalg 512 iprcel 45 istwfk 2 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 ixc 11 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.33333333E-02 0.00000000E+00 0.00000000E+00 1.66666667E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 4.16666667E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 8.33333333E-02 8.33333333E-02 0.00000000E+00 1.66666667E-01 8.33333333E-02 0.00000000E+00 2.50000000E-01 8.33333333E-02 0.00000000E+00 3.33333333E-01 8.33333333E-02 0.00000000E+00 4.16666667E-01 8.33333333E-02 0.00000000E+00 1.66666667E-01 1.66666667E-01 0.00000000E+00 2.50000000E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 1.66666667E-01 0.00000000E+00 4.16666667E-01 1.66666667E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.33333333E-01 2.50000000E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 kptrlatt 12 0 0 0 12 0 0 0 1 kptrlen 5.72866523E+01 P mkmem 4 natom 36 nband 77 ngfft 24 24 450 ngfftdg 27 27 450 nkpt 19 nstep 300 nsym 12 ntypat 1 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 0.000000 0.000000 0.000000 0.000000 0.000000 pawecutdg 3.12369266E+01 Hartree rprim 2.5262325649E+00 0.0000000000E+00 0.0000000000E+00 -1.2631162825E+00 2.1877815771E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.7127884534E+01 spgroup 164 strten -2.9887689633E+08 -2.9887689633E+08 -2.9887691634E+08 0.0000000000E+00 0.0000000000E+00 6.7422005356E-07 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 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 -0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 -0.0000000 -0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 -0.0000000 -0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 -0.0000000 -0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 0.0000000 -0.0000000 0.0000000 -0.3333333 0.3333333 -0.2231304 toldfe 3.67493254E-08 Hartree typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 useylm 1 wtk 0.00694 0.04167 0.04167 0.04167 0.04167 0.04167 0.02083 0.04167 0.08333 0.08333 0.08333 0.08333 0.04167 0.08333 0.08333 0.04167 0.04167 0.08333 0.01389 xangst -3.9304153137E-09 -4.0802268493E-09 -2.0426277705E-07 -3.9304153137E-09 -4.0802268493E-09 1.5469953662E+00 -3.9304119891E-09 1.4585210473E+00 2.0626600399E+00 -3.9304119891E-09 1.4585210473E+00 3.6096556104E+00 1.2631162785E+00 7.2926052161E-01 4.1253202841E+00 1.2631162785E+00 7.2926052161E-01 5.6723158546E+00 -3.9304153137E-09 -4.0802268493E-09 6.1879805283E+00 -3.9304153137E-09 -4.0802268493E-09 7.7349760988E+00 -3.9304119891E-09 1.4585210473E+00 8.2506407725E+00 -3.9304119891E-09 1.4585210473E+00 9.7976363430E+00 1.2631162785E+00 7.2926052161E-01 1.0313301017E+01 1.2631162785E+00 7.2926052161E-01 1.1860296587E+01 -3.9304153137E-09 -4.0802268493E-09 1.2375961261E+01 -3.9304153137E-09 -4.0802268493E-09 1.3922956831E+01 -3.9304119891E-09 1.4585210473E+00 1.4438621505E+01 -3.9304119891E-09 1.4585210473E+00 1.5985617076E+01 1.2631162785E+00 7.2926052161E-01 1.6501281749E+01 1.2631162785E+00 7.2926052161E-01 1.8048277320E+01 -3.9304153137E-09 -4.0802268493E-09 1.8563941993E+01 -3.9304153137E-09 -4.0802268493E-09 2.0110937564E+01 -3.9304119891E-09 1.4585210473E+00 2.0626602238E+01 -3.9304119891E-09 1.4585210473E+00 2.2173597808E+01 1.2631162785E+00 7.2926052161E-01 2.2689262482E+01 1.2631162785E+00 7.2926052161E-01 2.4236258052E+01 -3.9304153137E-09 -4.0802268493E-09 2.4751922726E+01 -3.9304153137E-09 -4.0802268493E-09 2.6298918296E+01 -3.9304119891E-09 1.4585210473E+00 2.6814582970E+01 -3.9304119891E-09 1.4585210473E+00 2.8361578541E+01 1.2631162785E+00 7.2926052161E-01 2.8877243214E+01 1.2631162785E+00 7.2926052161E-01 3.0424238785E+01 -3.9304153137E-09 -4.0802268493E-09 3.0939903458E+01 -3.9304153137E-09 -4.0802268493E-09 3.2486899029E+01 -3.9304119891E-09 1.4585210473E+00 3.3002563703E+01 -3.9304119891E-09 1.4585210473E+00 3.4549559273E+01 1.2631162785E+00 7.2926052161E-01 3.5065223947E+01 1.2631162785E+00 7.2926052161E-01 3.6612219517E+01 xcart -7.4274085314E-09 -7.7105113053E-09 -3.8600070776E-07 -7.4274085314E-09 -7.7105113053E-09 2.9233975710E+00 -7.4274022488E-09 2.7562053385E+00 3.8978625807E+00 -7.4274022488E-09 2.7562053385E+00 6.8212605377E+00 2.3869438404E+00 1.3781026654E+00 7.7957255474E+00 2.3869438404E+00 1.3781026654E+00 1.0719123504E+01 -7.4274085314E-09 -7.7105113053E-09 1.1693588514E+01 -7.4274085314E-09 -7.7105113053E-09 1.4616986471E+01 -7.4274022488E-09 2.7562053385E+00 1.5591451481E+01 -7.4274022488E-09 2.7562053385E+00 1.8514849438E+01 2.3869438404E+00 1.3781026654E+00 1.9489314448E+01 2.3869438404E+00 1.3781026654E+00 2.2412712405E+01 -7.4274085314E-09 -7.7105113053E-09 2.3387177414E+01 -7.4274085314E-09 -7.7105113053E-09 2.6310575371E+01 -7.4274022488E-09 2.7562053385E+00 2.7285040381E+01 -7.4274022488E-09 2.7562053385E+00 3.0208438338E+01 2.3869438404E+00 1.3781026654E+00 3.1182903348E+01 2.3869438404E+00 1.3781026654E+00 3.4106301305E+01 -7.4274085314E-09 -7.7105113053E-09 3.5080766314E+01 -7.4274085314E-09 -7.7105113053E-09 3.8004164271E+01 -7.4274022488E-09 2.7562053385E+00 3.8978629281E+01 -7.4274022488E-09 2.7562053385E+00 4.1902027238E+01 2.3869438404E+00 1.3781026654E+00 4.2876492248E+01 2.3869438404E+00 1.3781026654E+00 4.5799890205E+01 -7.4274085314E-09 -7.7105113053E-09 4.6774355214E+01 -7.4274085314E-09 -7.7105113053E-09 4.9697753171E+01 -7.4274022488E-09 2.7562053385E+00 5.0672218181E+01 -7.4274022488E-09 2.7562053385E+00 5.3595616138E+01 2.3869438404E+00 1.3781026654E+00 5.4570081148E+01 2.3869438404E+00 1.3781026654E+00 5.7493479105E+01 -7.4274085314E-09 -7.7105113053E-09 5.8467944114E+01 -7.4274085314E-09 -7.7105113053E-09 6.1391342071E+01 -7.4274022488E-09 2.7562053385E+00 6.2365807081E+01 -7.4274022488E-09 2.7562053385E+00 6.5289205038E+01 2.3869438404E+00 1.3781026654E+00 6.6263670048E+01 2.3869438404E+00 1.3781026654E+00 6.9187068005E+01 xred -2.4883438963E-09 -1.8650064943E-09 -4.3342233387E-09 -2.4883438963E-09 -1.8650064943E-09 3.2825478622E-02 3.3333333084E-01 6.6666666480E-01 4.3767295314E-02 3.3333333084E-01 6.6666666480E-01 7.6592778270E-02 6.6666666418E-01 3.3333333147E-01 8.7534594963E-02 6.6666666418E-01 3.3333333147E-01 1.2036007792E-01 -2.4883438963E-09 -1.8650064943E-09 1.3130189461E-01 -2.4883438963E-09 -1.8650064943E-09 1.6412737757E-01 3.3333333084E-01 6.6666666480E-01 1.7506919426E-01 3.3333333084E-01 6.6666666480E-01 2.0789467722E-01 6.6666666418E-01 3.3333333147E-01 2.1883649391E-01 6.6666666418E-01 3.3333333147E-01 2.5166197686E-01 -2.4883438963E-09 -1.8650064943E-09 2.6260379356E-01 -2.4883438963E-09 -1.8650064943E-09 2.9542927651E-01 3.3333333084E-01 6.6666666480E-01 3.0637109320E-01 3.3333333084E-01 6.6666666480E-01 3.3919657616E-01 6.6666666418E-01 3.3333333147E-01 3.5013839285E-01 6.6666666418E-01 3.3333333147E-01 3.8296387581E-01 -2.4883438963E-09 -1.8650064943E-09 3.9390569250E-01 -2.4883438963E-09 -1.8650064943E-09 4.2673117546E-01 3.3333333084E-01 6.6666666480E-01 4.3767299215E-01 3.3333333084E-01 6.6666666480E-01 4.7049847511E-01 6.6666666418E-01 3.3333333147E-01 4.8144029180E-01 6.6666666418E-01 3.3333333147E-01 5.1426577475E-01 -2.4883438963E-09 -1.8650064943E-09 5.2520759145E-01 -2.4883438963E-09 -1.8650064943E-09 5.5803307440E-01 3.3333333084E-01 6.6666666480E-01 5.6897489109E-01 3.3333333084E-01 6.6666666480E-01 6.0180037405E-01 6.6666666418E-01 3.3333333147E-01 6.1274219074E-01 6.6666666418E-01 3.3333333147E-01 6.4556767370E-01 -2.4883438963E-09 -1.8650064943E-09 6.5650949039E-01 -2.4883438963E-09 -1.8650064943E-09 6.8933497335E-01 3.3333333084E-01 6.6666666480E-01 7.0027679004E-01 3.3333333084E-01 6.6666666480E-01 7.3310227300E-01 6.6666666418E-01 3.3333333147E-01 7.4404408969E-01 6.6666666418E-01 3.3333333147E-01 7.7686957264E-01 znucl 6.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method - P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008). - Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008 - - [3] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [4] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [5] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - Proc. 0 individual time (sec): cpu= 9444.2 wall= 9453.1 ================================================================================ Calculation completed. .Delivered 5 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 56697.1 wall= 56717.9