.Version 8.10.3 of ABINIT .(MPI version, prepared for a x86_64_linux_intel19.1 computer) .Copyright (C) 1998-2018 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 : Thu 10 Sep 2020. - ( at 16h31 ) - input file -> 27N2_hse1.in - output file -> 27N2_hse1.out - root for input files -> 27N2_hse1_in - root for output files -> 27N2_hse1_out - inpspheads : Reading pseudopotential header in XML form from N.GGA_PBE-JTH.xml DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 72 mpssoang = 2 mqgrid = 6211 natom = 54 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 2 - mband = 480 mffmem = 1 mkmem = 2 mpw = 6084 nfft = 93312 nkpt = 16 Pmy_natom= 6 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 128 nfftf = 524288 ================================================================================ P This job should need less than 411.604 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2851.877 Mbytes ; DEN or POT disk file : 4.002 Mbytes. ================================================================================ DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 72 mpssoang = 2 mqgrid = 6211 natom = 54 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1 occopt = 3 xclevel = 2 - mband = 480 mffmem = 1 mkmem = 1 mpw = 24172 nfft = 373248 nkpt = 16 Pmy_natom= 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 128 nfftf = 2097152 ================================================================================ P This job should need less than 1166.948 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2832.658 Mbytes ; DEN or POT disk file : 16.002 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- - iomode1 1 - iomode2 0 acell 1.7811388032E+01 1.7811388032E+01 1.7811388032E+01 Bohr amu 1.40070000E+01 autoparal 1 densfor_pred1 6 densfor_pred2 2 ecut 2.00000000E+01 Hartree enunit 2 - fftalg 312 getwfk1 0 getwfk2 1 ixc1 -101130 ixc2 -428 jdtset 1 2 kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kptns_hf2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 6.17004581E+01 P mkmem1 2 P mkmem2 1 natom 54 nband 480 nbandhf 480 ndtset 2 ngfft 72 72 72 ngfftdg 128 128 128 nkpt 16 nkpthf 32 nnsclohf 3 - npfft1 4 - npfft2 1 - npkpt1 10 - npkpt2 16 nstep 500 nsym 1 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 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4.3601923000E-01 8.7479146000E-01 9.1119459000E-01 1.8331937000E-01 9.4193521000E-01 9.6678457000E-01 2.6567883000E-01 4.8935266000E-01 3.8470726000E-01 7.0047096000E-01 2.5158477000E-01 5.5317745000E-01 8.7003407000E-01 5.9326268000E-01 4.2805379000E-01 4.2192229000E-01 1.2928194000E-01 6.2407824000E-01 3.4608600000E-01 5.3498392000E-01 8.6268524000E-01 1.6967567000E-01 3.5556455000E-01 1.8171251000E-01 1.0640356000E-01 1.0059253000E-01 3.3178835000E-01 9.5692436000E-01 9.8925428000E-01 8.8364037000E-01 8.3316014000E-01 8.1370868000E-01 7.3051740000E-02 3.5529027000E-01 6.4035043000E-01 4.9706558000E-01 8.1202027000E-01 8.4138956000E-01 3.9300510000E-02 8.4723248000E-01 8.2947472000E-01 2.3445251000E-01 2.3504873000E-01 7.3379604000E-01 1.9191608000E-01 1.1944700000E-01 2.3301347000E-01 2.4933157000E-01 8.7645517000E-01 7.9036307000E-01 3.2093854000E-01 6.4427213000E-01 6.0870298000E-01 2.2420505000E-01 7.9389340000E-01 1.6381207000E-01 3.6332575000E-01 8.5638930000E-02 9.2715886000E-01 1.1808259000E-01 2.2077514000E-01 9.3672466000E-01 4.0266697000E-01 3.0231809000E-01 7.7424802000E-01 4.6654798000E-01 8.6564841000E-01 4.5044503000E-01 6.6542047000E-01 2.7014590000E-01 7.2541402000E-01 9.5806810000E-02 5.7506602000E-01 2.2559794000E-01 4.9046309000E-01 5.0480536000E-01 3.3620580000E-01 7.0156022000E-01 7.2610218000E-01 9.1454483000E-01 6.8295061000E-01 2.7063016000E-01 9.9538416000E-01 5.9871304000E-01 2.0717189000E-01 5.5633780000E-01 1.1429820000E-01 6.5409974000E-01 3.2485659000E-01 2.4343966000E-01 7.5731250000E-01 9.6150966000E-01 znucl 7.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== - nproc = 40 -> not optimal: autoparal keyword recommended in input file Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 17.8113880 0.0000000 0.0000000 G(1)= 0.0561439 0.0000000 0.0000000 R(2)= 0.0000000 17.8113880 0.0000000 G(2)= 0.0000000 0.0561439 0.0000000 R(3)= 0.0000000 0.0000000 17.8113880 G(3)= 0.0000000 0.0000000 0.0561439 Unit cell volume ucvol= 5.6505835E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72 ecut(hartree)= 20.000 => boxcut(ratio)= 2.00796 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 128 128 128 ecut(hartree)= 60.000 => boxcut(ratio)= 2.06097 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is N.GGA_PBE-JTH.xml - pspatm: opening atomic psp file N.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from N.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.20000000 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 787 , AA= 0.19344E-02 BB= 0.13541E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.00599851 mmax= 787 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 683 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 4.49922821E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 6074.188 6074.183 ================================================================================ iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -539.98470076497 -5.400E+02 2.060E-03 1.292E+02 ETOT 2 -539.93963118252 4.507E-02 2.824E-04 3.809E+01 ETOT 3 -539.91368794191 2.594E-02 8.147E-04 3.729E+01 ETOT 4 -539.89141287158 2.228E-02 3.495E-04 4.101E+00 ETOT 5 -539.89519104283 -3.778E-03 4.415E-05 9.798E-01 ETOT 6 -539.89559214514 -4.011E-04 3.659E-05 3.922E-01 ETOT 7 -539.89573234023 -1.402E-04 2.241E-05 4.524E-02 ETOT 8 -539.89586559945 -1.333E-04 2.491E-05 2.468E-02 ETOT 9 -539.89591955641 -5.396E-05 1.380E-05 5.893E-03 ETOT 10 -539.89593565818 -1.610E-05 1.345E-05 2.349E-03 ETOT 11 -539.89594227860 -6.620E-06 6.997E-06 7.169E-04 ETOT 12 -539.89594458061 -2.302E-06 6.410E-06 3.532E-04 At SCF step 12, etot is converged : for the second time, diff in etot= 2.302E-06 < toldfe= 1.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.83773432E-05 sigma(3 2)= -1.53207729E-05 sigma(2 2)= -1.53679529E-05 sigma(3 1)= 1.64623214E-05 sigma(3 3)= -1.75508678E-05 sigma(2 1)= 8.04011512E-05 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.20000 2.40608546 2 1.20000 2.85207627 3 1.20000 2.48262214 4 1.20000 2.48667440 5 1.20000 2.36123475 6 1.20000 2.40832213 7 1.20000 2.34821936 8 1.20000 2.36645788 9 1.20000 2.49699700 10 1.20000 2.32728642 11 1.20000 2.47496850 12 1.20000 2.56199370 13 1.20000 2.79554189 14 1.20000 2.33832357 15 1.20000 2.43110984 16 1.20000 2.36262809 17 1.20000 2.34152445 18 1.20000 2.49899404 19 1.20000 2.38331749 20 1.20000 2.30634542 21 1.20000 2.37405685 22 1.20000 2.54243259 23 1.20000 2.31785829 24 1.20000 2.45494481 25 1.20000 2.31198836 26 1.20000 2.32484280 27 1.20000 2.50088779 28 1.20000 2.37426775 29 1.20000 2.37405558 30 1.20000 2.44623866 31 1.20000 2.32868562 32 1.20000 2.48935202 33 1.20000 2.42471711 34 1.20000 2.38442531 35 1.20000 2.48865612 36 1.20000 2.35211183 37 1.20000 2.41980300 38 1.20000 2.37162539 39 1.20000 2.52858002 40 1.20000 2.37478373 41 1.20000 2.37697339 42 1.20000 2.41947715 43 1.20000 2.41650016 44 1.20000 2.35700677 45 1.20000 2.32875780 46 1.20000 2.41544762 47 1.20000 2.34000370 48 1.20000 2.57715621 49 1.20000 2.45184837 50 1.20000 2.37024065 51 1.20000 2.30874102 52 1.20000 2.49044379 53 1.20000 2.52135925 54 1.20000 2.41898278 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 5.790020217940318 Compensation charge over fine fft grid = 5.790059161407486 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.67632 2.13217 -0.00028 -0.00003 0.00020 -0.00174 -0.00019 0.00127 2.13217 6.66231 -0.00096 -0.00011 0.00069 -0.00569 -0.00064 0.00420 -0.00028 -0.00096 -0.18619 0.00010 -0.00009 -0.69488 0.00036 -0.00032 -0.00003 -0.00011 0.00010 -0.18609 0.00007 0.00036 -0.69449 0.00028 0.00020 0.00069 -0.00009 0.00007 -0.18612 -0.00032 0.00028 -0.69463 -0.00174 -0.00569 -0.69488 0.00036 -0.00032 -2.73907 0.00140 -0.00125 -0.00019 -0.00064 0.00036 -0.69449 0.00028 0.00140 -2.73760 0.00108 0.00127 0.00420 -0.00032 0.00028 -0.69463 -0.00125 0.00108 -2.73812 Atom # 54 0.67660 2.13305 -0.00010 0.00028 0.00020 -0.00061 0.00180 0.00124 2.13305 6.66502 -0.00034 0.00098 0.00069 -0.00198 0.00593 0.00409 -0.00010 -0.00034 -0.18568 0.00010 0.00003 -0.69262 0.00038 0.00009 0.00028 0.00098 0.00010 -0.18589 -0.00009 0.00038 -0.69340 -0.00034 0.00020 0.00069 0.00003 -0.00009 -0.18562 0.00009 -0.00034 -0.69239 -0.00061 -0.00198 -0.69262 0.00038 0.00009 -2.72911 0.00142 0.00035 0.00180 0.00593 0.00038 -0.69340 -0.00034 0.00142 -2.73202 -0.00130 0.00124 0.00409 0.00009 -0.00034 -0.69239 0.00035 -0.00130 -2.72820 Total pseudopotential strength Dij (eV): Atom # 1 18.40357 58.01924 -0.00773 -0.00082 0.00547 -0.04728 -0.00526 0.03453 58.01924 181.29056 -0.02610 -0.00288 0.01884 -0.15485 -0.01754 0.11421 -0.00773 -0.02610 -5.06652 0.00262 -0.00234 -18.90861 0.00986 -0.00883 -0.00082 -0.00288 0.00262 -5.06364 0.00199 0.00986 -18.89801 0.00754 0.00547 0.01884 -0.00234 0.00199 -5.06463 -0.00883 0.00754 -18.90172 -0.04728 -0.15485 -18.90861 0.00986 -0.00883 -74.53386 0.03807 -0.03409 -0.00526 -0.01754 0.00986 -18.89801 0.00754 0.03807 -74.49380 0.02933 0.03453 0.11421 -0.00883 0.00754 -18.90172 -0.03409 0.02933 -74.50798 Atom # 54 18.41132 58.04331 -0.00272 0.00775 0.00551 -0.01649 0.04885 0.03383 58.04331 181.36452 -0.00913 0.02665 0.01872 -0.05385 0.16139 0.11127 -0.00272 -0.00913 -5.05257 0.00276 0.00069 -18.84715 0.01021 0.00251 0.00775 0.02665 0.00276 -5.05830 -0.00252 0.01021 -18.86824 -0.00933 0.00551 0.01872 0.00069 -0.00252 -5.05089 0.00251 -0.00933 -18.84077 -0.01649 -0.05385 -18.84715 0.01021 0.00251 -74.26275 0.03867 0.00944 0.04885 0.16139 0.01021 -18.86824 -0.00933 0.03867 -74.34209 -0.03544 0.03383 0.11127 0.00251 -0.00933 -18.84077 0.00944 -0.03544 -74.23798 Augmentation waves occupancies Rhoij: Atom # 1 1.85582 0.00130 0.04074 0.01374 -0.04455 0.00768 -0.00137 -0.00128 0.00130 0.00277 0.02400 -0.00032 -0.01096 -0.00105 0.00007 0.00058 0.04074 0.02400 1.39060 -0.00470 -0.02768 -0.04707 0.01085 -0.00539 0.01374 -0.00032 -0.00470 1.31444 0.02188 0.01087 -0.03149 0.00609 -0.04455 -0.01096 -0.02768 0.02188 1.27905 -0.00540 0.00602 -0.02968 0.00768 -0.00105 -0.04707 0.01087 -0.00540 0.00221 -0.00077 0.00046 -0.00137 0.00007 0.01085 -0.03149 0.00602 -0.00077 0.00117 -0.00043 -0.00128 0.00058 -0.00539 0.00609 -0.02968 0.00046 -0.00043 0.00111 Atom # 54 1.91114 0.00543 0.00274 -0.02944 -0.03734 0.00450 -0.00764 -0.00325 0.00543 0.00309 0.01135 -0.02382 -0.01398 -0.00043 0.00136 0.00075 0.00274 0.01135 1.27407 -0.04117 -0.02961 -0.03075 0.01153 0.00494 -0.02944 -0.02382 -0.04117 1.30135 0.02116 0.01147 -0.04310 -0.00909 -0.03734 -0.01398 -0.02961 0.02116 1.31976 0.00490 -0.00909 -0.02845 0.00450 -0.00043 -0.03075 0.01147 0.00490 0.00127 -0.00076 -0.00030 -0.00764 0.00136 0.01153 -0.04310 -0.00909 -0.00076 0.00228 0.00062 -0.00325 0.00075 0.00494 -0.00909 -0.02845 -0.00030 0.00062 0.00100 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.217E-09; max= 64.102E-07 reduced coordinates (array xred) for 54 atoms 0.342032280000 0.789824660000 0.550185720000 0.639940650000 0.068635530000 0.433984940000 0.354822310000 0.365897610000 0.439251490000 0.330670180000 0.436501160000 0.324391000000 0.580989770000 0.474749980000 0.104838500000 0.597371640000 0.611545400000 0.327950930000 0.184619840000 0.120407820000 0.393861770000 0.069546790000 0.487025750000 0.087360180000 0.483392630000 0.789234260000 0.295223730000 0.648728870000 0.691362670000 0.151419000000 0.301855640000 0.686656220000 0.087100380000 0.574958470000 0.201411440000 0.387252560000 0.644437510000 0.960998530000 0.405729310000 0.846498570000 0.539491610000 0.652036030000 0.987904610000 0.530351500000 0.761988840000 0.547227780000 0.890684660000 0.979991600000 0.927760030000 0.606797990000 0.079896270000 0.603361500000 0.146911140000 0.263871440000 0.149830280000 0.744793970000 0.749894950000 0.894349410000 0.955851160000 0.025814880000 0.786173060000 0.627436720000 0.817869300000 0.115418020000 0.349737370000 0.771033420000 0.457608590000 0.510624630000 0.865411370000 0.029142220000 0.436019230000 0.874791460000 0.911194590000 0.183319370000 0.941935210000 0.966784570000 0.265678830000 0.489352660000 0.384707260000 0.700470960000 0.251584770000 0.553177450000 0.870034070000 0.593262680000 0.428053790000 0.421922290000 0.129281940000 0.624078240000 0.346086000000 0.534983920000 0.862685240000 0.169675670000 0.355564550000 0.181712510000 0.106403560000 0.100592530000 0.331788350000 0.956924360000 0.989254280000 0.883640370000 0.833160140000 0.813708680000 0.073051740000 0.355290270000 0.640350430000 0.497065580000 0.812020270000 0.841389560000 0.039300510000 0.847232480000 0.829474720000 0.234452510000 0.235048730000 0.733796040000 0.191916080000 0.119447000000 0.233013470000 0.249331570000 0.876455170000 0.790363070000 0.320938540000 0.644272130000 0.608702980000 0.224205050000 0.793893400000 0.163812070000 0.363325750000 0.085638930000 0.927158860000 0.118082590000 0.220775140000 0.936724660000 0.402666970000 0.302318090000 0.774248020000 0.466547980000 0.865648410000 0.450445030000 0.665420470000 0.270145900000 0.725414020000 0.095806810000 0.575066020000 0.225597940000 0.490463090000 0.504805360000 0.336205800000 0.701560220000 0.726102180000 0.914544830000 0.682950610000 0.270630160000 0.995384160000 0.598713040000 0.207171890000 0.556337800000 0.114298200000 0.654099740000 0.324856590000 0.243439660000 0.757312500000 0.961509660000 rms dE/dt= 9.2834E-01; max dE/dt= 6.0551E+00; dE/dt below (all hartree) 1 0.543797054213 1.324686071185 -0.444033218820 2 -0.940831443866 -4.126850790564 -2.130683014609 3 0.729557418499 -0.180536337871 0.690729617822 4 0.249081657531 0.701158608725 -1.346169095638 5 1.320743372901 0.686469222093 0.084962556718 6 0.312944551766 0.965539024724 -0.310017475015 7 -0.018865533532 0.087594091681 0.978721477502 8 0.396309764988 -0.626245905808 -0.487502352846 9 0.740988644952 0.394393385514 0.571100406686 10 -0.147637976359 0.127662790867 -0.034747635306 11 0.921194859663 -0.872349360726 0.763361250807 12 0.831880476704 0.261540554141 2.234114571808 13 -0.856400277726 6.055084083456 1.565350473003 14 -0.250705086323 0.070951313341 -0.254509915452 15 0.258005295237 -0.126168188491 -0.352077877694 16 0.418374013444 0.583019900863 1.158891825410 17 -0.224763694955 0.360422368077 0.137738883590 18 0.393365270268 -1.079044612330 1.478433016771 19 0.172283517781 -1.071181127090 -0.254228242538 20 0.046313628616 -0.125128125169 -0.074671361920 21 0.929416677962 -0.685046559075 -0.862202998085 22 -0.316814395234 0.407955871245 0.553419815643 23 0.039281671972 0.062490035012 0.098697070719 24 0.415256774583 -0.608789731729 1.143330748057 25 -0.162081624740 0.066014516167 -0.043462872934 26 0.503311018301 0.437076345074 0.594621505061 27 -0.835724437175 -0.836621303654 -1.184946373699 28 0.191725355081 0.166064264293 0.380963696647 29 -1.515275731914 -0.287196251000 0.804038464805 30 -0.148966889747 0.263324502626 -0.611947446851 31 -0.525485203668 -0.344617801365 -0.365974777647 32 0.186728683430 0.004071066315 -1.308784303232 33 -0.678312083811 -2.073559833856 0.569067999217 34 -1.515263595977 -0.367201601990 0.085975814061 35 -0.033011577282 -0.332707499510 0.010705450287 36 -0.532696807581 -0.607942881994 -1.158347741618 37 1.420132987574 0.430092715020 0.343389739099 38 -0.941001376697 -0.052625824665 -0.235279732944 39 0.032539246841 -0.050460588307 -0.082054986067 40 0.166836242607 0.516962133938 0.791562327553 41 -0.390700990225 -1.266102146812 0.725019969847 42 -0.153614775880 0.169373684408 0.087090235212 43 0.204724920650 1.533549020102 -0.744087352861 44 0.362798214918 0.385735908163 -0.396592784027 45 0.568412346626 0.091357829689 0.132027269319 46 0.321539687422 0.261209017084 -1.034320522378 47 -0.101725934641 0.033007460517 -0.270730190768 48 0.012237486402 0.134008118502 -0.585590026606 49 -1.734924970220 -1.135218013058 -0.128241267610 50 -0.642835947159 0.990245471031 0.746149177788 51 -0.050319119570 0.022524437589 0.019300281794 52 0.025779219036 -1.884771552269 -1.948817258197 53 0.236415574611 0.339446033186 0.223215360966 54 -0.236773539730 0.814650049155 -0.314851402563 cartesian coordinates (angstrom) at end: 1 3.22378441648577 7.44439802776559 5.18570981168503 2 6.03168418766139 0.64691599293272 4.09047323416816 3 3.34433531712119 3.44872423488037 4.14011247236709 4 3.11669229957051 4.11418956534150 3.05750863821460 5 5.47604970695646 4.47469925134239 0.98814276403310 6 5.63045506664618 5.76404814917924 3.09106233337396 7 1.74011225831110 1.13488953071629 3.71229708603966 8 0.65550496525827 4.59040305575045 0.82340294578451 9 4.55615951698498 7.43883328305936 2.78259601740164 10 6.11451650595792 6.51635629738220 1.42718170507140 11 2.84510429325658 6.47199621485733 0.82095423190463 12 5.41920240894368 1.89837947919406 3.65000276632434 13 6.07406880466631 9.05777690129052 3.82415316732539 14 7.97857119960574 5.08491375475677 6.14568774766302 15 9.31137694574457 4.99876473928090 7.18203482995250 16 5.15783010139307 8.39504191508160 9.23679381480296 17 8.74449138821742 5.71930200306499 0.75305275327036 18 5.68691177688690 1.38469340887988 2.48708875147006 19 1.41220741440457 7.01996663583498 7.06804531376797 20 8.42958357863545 9.00926097995150 0.24331506914333 21 7.40998030796664 5.91382988841563 7.70872943355558 22 1.08785876659841 3.29640782229302 7.26728343881965 23 4.31313512657935 4.81283148148418 8.15683153781742 24 0.27467651502893 4.10964719166894 8.24524245612968 25 8.58835581141095 1.72785483360222 8.87809785479093 26 9.11231253045734 2.50412409011270 4.61233506812240 27 3.62601234508316 6.60220539724738 2.37128221041346 28 5.21390800558747 8.20040224471704 5.59172655477601 29 4.03456988802247 3.97677816687357 1.21853148920636 30 5.88217493617814 3.26199227033160 5.04242706087995 31 8.13113672500234 1.59925776831000 3.35133121161773 32 1.71270956653131 1.00289405019494 0.94812288076692 33 3.12723147739601 9.01937629841142 9.32409809917897 34 8.32864680077482 7.85285142024928 7.66951400652361 35 0.68854045299224 3.34874601822676 6.03554652012366 36 4.68503227465975 7.65360009966476 7.93041683586654 37 0.37042226452411 7.98548858068189 7.81811493407843 38 2.20980413937531 2.21542373979664 6.91630695977282 39 1.80888209726005 1.12583343652820 2.19624063967668 40 2.35004494284554 8.26092355608770 7.44947274693444 41 3.02496788870832 6.07251003522268 5.73725725885419 42 2.11321792869203 7.48274745082804 1.54399110662384 43 3.42448347553045 0.80717950942676 8.73882513216212 44 1.11297335298375 2.08088972151828 8.82898643790560 45 3.79528944729878 2.84946306051505 7.29758226729641 46 4.39739227966119 8.15906573003485 4.24561584712842 47 6.27184118878088 2.54622792502954 6.83730323107601 48 0.90301564832189 5.42021610862721 2.12634644707596 49 4.62280129350205 4.75798264692001 3.16886762492748 50 6.61247208731973 6.84378940098971 8.61993309851230 51 6.43706943025217 2.55079225983890 9.38187455121130 52 5.64309827218302 1.95267391287133 5.24369550716668 53 1.07730403689492 6.16513899986104 3.06189700116815 54 2.29451144863460 7.13795854563750 9.06259449607660 cartesian forces (hartree/bohr) at end: 1 -0.03053373020743 -0.07436537944170 0.02493712590064 2 0.05281903799875 0.23170491962145 0.11963214869949 3 -0.04096303329991 0.01014361033125 -0.03877283508549 4 -0.01398727149522 -0.03935814354676 0.07558651241601 5 -0.07415449223242 -0.03853342474297 -0.00476273660196 6 -0.01757278061551 -0.05420147948000 0.01741296531515 7 0.00105631694263 -0.00491026582187 -0.05494180850627 8 -0.02225322511944 0.03516746401017 0.02737765069005 9 -0.04160482642867 -0.02213516111237 -0.03205638991461 10 0.00828609839444 -0.00715987708820 0.00195825514821 11 -0.05172229814877 0.04898466087733 -0.04285065500914 12 -0.04670784431746 -0.01467629091470 -0.12542441727520 13 0.04807874678804 -0.33994816297973 -0.08787742219567 14 0.01407268334658 -0.00397587607583 0.01429655689922 15 -0.01448827892317 0.00709117279623 0.01977439849507 16 -0.02349199710151 -0.03272538097665 -0.06505726652572 17 0.01261623361226 -0.02022789721045 -0.00772580308378 18 -0.02208790983265 0.06058932926307 -0.08299754107272 19 -0.00967552781690 0.06014784288222 0.01428074269579 20 -0.00260309253349 0.00703277963113 0.00419972709537 21 -0.05218390272915 0.03846875940390 0.04841478965763 22 0.01778431484843 -0.02289661135458 -0.03106373336189 23 -0.00220829137420 -0.00350082728606 -0.00553384517453 24 -0.02331698329263 0.03418740709112 -0.06418360764385 25 0.00909702050535 -0.00369870524755 0.00244756219224 26 -0.02826068804818 -0.02453154703594 -0.03337695506836 27 0.04691792537907 0.04697874999563 0.06653484717534 28 -0.01076706752534 -0.00931588387199 -0.02138138189757 29 0.08507055523084 0.01613190910590 -0.04513443064327 30 0.00836070871601 -0.01477644866106 0.03436447809396 31 0.02949989861180 0.01935577634533 0.02055462404109 32 -0.01048653511305 -0.00022096113574 0.07348758602472 33 0.03808018892196 0.11642524837994 -0.03194228272288 34 0.08506987387255 0.02062371798939 -0.00481962477604 35 0.00185053038206 0.01868708607628 -0.00059365633174 36 0.02990478586146 0.03413986168177 0.06504149741320 37 -0.07973460841949 -0.02413945911777 -0.01927183504583 38 0.05282857868309 0.00296222093166 0.01321690030689 39 -0.00182974563041 0.00284065621397 0.00461427222425 40 -0.00936969678538 -0.02901664324066 -0.04443397219332 41 0.02193259317783 0.07109146049192 -0.04069802766250 42 0.00862165896448 -0.00950168747745 -0.00488219267641 43 -0.01149691325917 -0.08609175071264 0.04178332191290 44 -0.02037175748707 -0.02164909695300 0.02227363697393 45 -0.03191572763338 -0.00512157658561 -0.00740513103615 46 -0.01805534467177 -0.01465767714597 0.05807813110980 47 0.00570841934806 -0.00184556187711 0.01520722569645 48 -0.00068992652125 -0.00751612824749 0.03288467089436 49 0.09740251037709 0.06374312056932 0.00720734815182 50 0.03608842182399 -0.05558859463698 -0.04188430286478 51 0.00282224253929 -0.00125700455025 -0.00107620331184 52 -0.00145021160458 0.10582594633537 0.10942150390958 53 -0.01327614876309 -0.01905020489063 -0.01252478209771 54 0.01329051260464 -0.04572999060465 0.01768436064604 frms,max,avg= 5.2120380E-02 3.3994816E-01 2.867E-06 -7.604E-06 -7.389E-06 h/b cartesian forces (eV/Angstrom) at end: 1 -1.57010740422094 -3.82402124096465 1.28231846389510 2 2.71606390972436 11.91474501872364 6.15173191024690 3 -2.10640368689312 0.52160537145074 -1.99377917590778 4 -0.71925435871387 -2.02387694459003 3.88681441793580 5 -3.81317698556283 -1.98146820214597 -0.24490974251374 6 -0.90362863527394 -2.78715190293263 0.89541060279969 7 0.05431799657479 -0.25249599938303 -2.82522114890456 8 -1.14430674832265 1.80838355664135 1.40781528383850 9 -2.13940601371656 -1.13823565349040 -1.64840570790364 10 0.42608827525603 -0.36817565207812 0.10069751997758 11 -2.65966728385304 2.51889232708360 -2.20346908970817 12 -2.40181372206477 -0.75468515884318 -6.44958231097353 13 2.47230835553773 -17.48083591882455 -4.51883835731537 14 0.72364641233219 -0.20444775081596 0.73515845230290 15 -0.74501719433392 0.36464273563494 1.01684036900180 16 -1.20800695946523 -1.68280660857110 -3.34537887039878 17 0.64875276205763 -1.04016020860175 -0.39727673438460 18 -1.13580589519862 3.11562831814024 -4.26790480184082 19 -0.49753560281889 3.09292617756568 0.73434525333494 20 -0.13385638875253 0.36164003860897 0.21595863208816 21 -2.68340394375541 1.97814297699366 2.48958837321285 22 0.91450616196626 -1.17739099596280 -1.59736125992153 23 -0.11355489859114 -0.18001976192893 -0.28456173626044 24 -1.19900738832546 1.75798700781789 -3.30045352816676 25 0.46778756328718 -0.19019505496880 0.12585869771651 26 -1.45322288666938 -1.26146276188492 -1.71631189268917 27 2.41261652369036 2.41574425096722 3.42135911593532 28 -0.55366482668313 -0.47904196915677 -1.09947477107397 29 4.37450346687797 0.82953604945502 -2.32090554468351 30 0.42992489192629 -0.75983547680560 1.76709236411546 31 1.51694565058001 0.99531395436395 1.05696117633315 32 -0.53923927125069 -0.01136227748508 3.77888329240741 33 1.95816188111689 5.98682647936384 -1.64253808067991 34 4.37446843002868 1.06051412970924 -0.24783504979652 35 0.09515809024554 0.96092852109298 -0.03052703340506 36 1.53776578831771 1.75554212477395 3.34456799009870 37 -4.10011807275407 -1.24130079218015 -0.99099751955695 38 2.71655451139721 0.15232351193708 0.67964028278642 39 -0.09408929543262 0.14607240334231 0.23727539790135 40 -0.48180914018989 -1.49209566234771 -2.28488652600669 41 1.12781919235970 3.65566957384279 -2.09277655025984 42 0.44334349209311 -0.48859637389824 -0.25105242032318 43 -0.59119500012866 -4.42701544547480 2.14858461978630 44 -1.04755780083695 -1.11324123157195 1.14535636799418 45 -1.64117256318927 -0.26336203482881 -0.38078711608739 46 -0.92844307466934 -0.75372800045137 2.98649732801461 47 0.29353870044370 -0.09490259946977 0.78198692074150 48 -0.03547744517357 -0.38649482170309 1.69099762478552 49 5.00863804369228 3.27780277398524 0.37061671211107 50 1.85574110754069 -2.85848022618952 -2.15377726867479 51 0.14512553419912 -0.06463776741601 -0.05534059470910 52 -0.07457287277299 5.44178849983422 5.62667948862693 53 -0.68268696064483 -0.97960083971060 -0.64405013649739 54 0.68342557901287 -2.35153046665230 0.90936631065457 frms,max,avg= 2.6801375E+00 1.7480836E+01 1.474E-04 -3.910E-04 -3.800E-04 e/A length scales= 17.811388032213 17.811388032213 17.811388032213 bohr = 9.425380600000 9.425380600000 9.425380600000 angstroms prteigrs : about to open file 27N2_hse1_out_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.01114 Average Vxc (hartree)= -0.29479 Eigenvalues (hartree) for nkpt= 16 k points: kpt# 1, nband=480, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.95454 -0.83847 -0.82918 -0.80963 -0.79276 -0.77726 -0.77274 -0.75785 -0.75448 -0.71435 -0.70262 -0.69570 -0.69501 -0.67534 -0.64782 -0.62600 -0.62042 -0.61768 -0.61089 -0.60271 -0.58888 -0.58060 -0.56661 -0.55650 -0.53976 -0.53125 -0.52566 -0.50660 -0.48276 -0.47764 -0.47300 -0.45955 -0.45193 -0.44921 -0.44475 -0.43994 -0.43397 -0.42558 -0.42369 -0.41786 -0.40901 -0.40002 -0.38228 -0.38010 -0.37344 -0.36730 -0.36239 -0.35181 -0.34717 -0.34506 -0.32865 -0.32000 -0.31806 -0.31362 -0.29641 -0.29097 -0.27357 -0.27108 -0.26573 -0.26031 -0.25405 -0.25255 -0.24263 -0.23897 -0.23828 -0.23248 -0.22953 -0.22385 -0.22143 -0.21711 -0.21527 -0.20962 -0.20625 -0.20351 -0.20223 -0.19933 -0.19191 -0.18624 -0.18186 -0.17969 -0.17847 -0.16488 -0.16385 -0.16212 -0.15985 -0.15412 -0.15298 -0.14912 -0.14550 -0.14301 -0.14169 -0.13363 -0.13103 -0.12662 -0.12502 -0.12192 -0.11874 -0.11704 -0.11400 -0.11122 -0.10624 -0.10332 -0.09943 -0.09826 -0.09424 -0.09256 -0.08663 -0.08525 -0.08154 -0.07677 -0.07370 -0.07017 -0.06834 -0.06625 -0.06164 -0.05969 -0.05786 -0.05507 -0.05185 -0.04953 -0.04543 -0.04381 -0.04269 -0.03956 -0.03754 -0.03423 -0.03127 -0.02980 -0.02790 -0.02655 -0.02399 -0.02167 -0.01986 -0.01911 -0.01627 -0.01473 -0.01293 -0.00946 -0.00627 -0.00416 -0.00208 0.00020 0.00239 0.00535 0.00931 0.01022 0.01438 0.01549 0.01968 0.02126 0.02352 0.02673 0.02771 0.03009 0.03220 0.04000 0.04456 0.04704 0.04783 0.05023 0.05328 0.05667 0.06027 0.06373 0.06549 0.06818 0.07056 0.07369 0.07645 0.08005 0.08415 0.08742 0.08938 0.09453 0.09638 0.10003 0.10551 0.10610 0.10890 0.11427 0.11840 0.12444 0.12699 0.13282 0.13612 0.13701 0.14149 0.14924 0.15598 0.16044 0.16413 0.16972 0.18105 0.18669 0.21526 0.22521 0.24185 0.24597 0.25066 0.26101 0.26574 0.26903 0.27528 0.28813 0.29630 0.29879 0.30490 0.30909 0.31676 0.32310 0.32552 0.33137 0.33349 0.34055 0.34358 0.34781 0.35658 0.36009 0.36448 0.36951 0.37520 0.38169 0.38352 0.38899 0.39232 0.39654 0.39795 0.40559 0.40910 0.41287 0.41555 0.41957 0.42542 0.42941 0.43216 0.43747 0.44152 0.44275 0.44927 0.45077 0.45332 0.45514 0.45896 0.46142 0.46463 0.46825 0.46953 0.47500 0.47843 0.48645 0.49069 0.49286 0.49554 0.49916 0.50065 0.50382 0.50588 0.50777 0.51110 0.51493 0.52064 0.52603 0.52754 0.52957 0.53388 0.53619 0.53797 0.54068 0.54404 0.55025 0.55393 0.55597 0.55695 0.56299 0.56616 0.56887 0.57206 0.57477 0.57970 0.58247 0.58747 0.58988 0.59454 0.59609 0.60095 0.60266 0.60511 0.61066 0.61250 0.61370 0.61688 0.62191 0.62462 0.62900 0.63140 0.63493 0.63693 0.63924 0.64352 0.64473 0.64904 0.65503 0.65575 0.65660 0.66037 0.66159 0.66503 0.66731 0.66918 0.67409 0.67651 0.68040 0.68455 0.68542 0.69049 0.69172 0.69352 0.69816 0.70116 0.70378 0.70619 0.70883 0.71107 0.71346 0.71614 0.72000 0.72145 0.72707 0.72843 0.72982 0.73160 0.73401 0.73612 0.73814 0.74089 0.74355 0.74535 0.74801 0.75105 0.75441 0.75617 0.75941 0.76175 0.76662 0.76798 0.77012 0.77223 0.77664 0.77710 0.77997 0.78253 0.78542 0.78672 0.78976 0.79200 0.79613 0.79873 0.80182 0.80355 0.80640 0.80809 0.81199 0.81364 0.81750 0.81941 0.82049 0.82277 0.82633 0.82708 0.83040 0.83192 0.83528 0.83746 0.83969 0.84141 0.84273 0.84548 0.84708 0.84976 0.85439 0.85467 0.85712 0.86029 0.86418 0.86461 0.86730 0.86974 0.87125 0.87418 0.87678 0.87954 0.88315 0.88544 0.88750 0.88950 0.89243 0.89352 0.89621 0.89926 0.90122 0.90359 0.90521 0.90759 0.90900 0.91111 0.91371 0.91551 0.91891 0.91931 0.92243 0.92591 0.92778 0.93051 0.93368 0.93648 0.93826 0.94060 0.94265 0.94454 0.94701 0.94852 0.95060 0.95174 0.95531 0.95900 0.96108 0.96384 0.96756 0.96914 0.97093 0.97409 0.97606 0.97730 0.97833 0.98025 0.98352 0.98594 0.98781 0.99032 0.99270 0.99381 0.99545 0.99749 1.00040 1.00240 1.00432 1.00628 1.00792 1.01064 1.01192 1.01597 1.01753 1.02058 1.02307 1.02605 1.02781 1.02965 1.03374 1.03547 1.03699 1.03809 1.04066 1.04213 1.04443 1.04536 1.04635 1.04858 1.05175 1.05495 1.05762 1.05927 1.06320 1.06459 1.06596 1.06945 1.07095 1.07326 1.07590 1.07892 1.08314 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 1.99999 1.99999 1.99999 1.99999 1.99998 1.99998 1.99997 1.99996 1.99996 1.99996 1.99994 1.99991 1.99988 1.99987 1.99986 1.99985 1.99982 1.99978 1.99975 1.99969 1.99964 1.99953 1.99946 1.99941 1.99920 1.99883 1.99874 1.99864 1.99832 1.99810 1.99802 1.99788 1.99771 1.99748 1.99713 1.99704 1.99675 1.99627 1.99570 1.99431 1.99411 1.99346 1.99280 1.99222 1.99082 1.99012 1.98979 1.98679 1.98487 1.98440 1.98328 1.97811 1.97618 1.96876 1.96753 1.96472 1.96162 1.95772 1.95673 1.94958 1.94666 1.94609 1.94108 1.93835 1.93276 1.93023 1.92549 1.92338 1.91654 1.91217 1.90847 1.90669 1.90253 1.89107 1.88146 1.87351 1.86939 1.86703 1.83779 1.83535 1.83116 1.82554 1.81058 1.80750 1.79662 1.78594 1.77829 1.77415 1.74740 1.73818 1.72192 1.71582 1.70369 1.69079 1.68370 1.67072 1.65848 1.63563 1.62168 1.60247 1.59653 1.57572 1.56680 1.53420 1.52635 1.50482 1.47628 1.45732 1.43499 1.42317 1.40953 1.37883 1.36559 1.35299 1.33357 1.31076 1.29411 1.26430 1.25236 1.24404 1.22071 1.20546 1.18028 1.15763 1.14628 1.13153 1.12105 1.10115 1.08298 1.06872 1.06282 1.04046 1.02832 1.01413 0.98672 0.96157 0.94500 0.92866 0.91070 0.89364 0.87061 0.83996 0.83297 0.80125 0.79281 0.76144 0.74966 0.73306 0.70968 0.70258 0.68556 0.67065 0.61691 0.58661 0.57049 0.56542 0.55022 0.53122 0.51057 0.48927 0.46934 0.45945 0.44458 0.43176 0.41524 0.40109 0.38318 0.36353 0.34840 0.33961 0.31727 0.30958 0.29478 0.27369 0.27151 0.26128 0.24265 0.22907 0.21041 0.20295 0.18677 0.17814 0.17588 0.16485 0.14726 0.13339 0.12488 0.11825 0.10880 0.09179 0.08430 0.05453 0.04678 0.03617 0.03393 0.03155 0.02686 0.02495 0.02370 0.02150 0.01758 0.01547 0.01488 0.01352 0.01266 0.01123 0.01016 0.00978 0.00892 0.00863 0.00772 0.00737 0.00689 0.00600 0.00568 0.00530 0.00490 0.00448 0.00404 0.00393 0.00360 0.00342 0.00320 0.00313 0.00277 0.00262 0.00247 0.00237 0.00222 0.00203 0.00190 0.00182 0.00168 0.00157 0.00154 0.00139 0.00136 0.00131 0.00127 0.00119 0.00115 0.00109 0.00103 0.00101 0.00093 0.00088 0.00077 0.00072 0.00070 0.00067 0.00063 0.00062 0.00059 0.00057 0.00055 0.00052 0.00049 0.00045 0.00041 0.00040 0.00039 0.00037 0.00035 0.00034 0.00033 0.00031 0.00028 0.00027 0.00026 0.00025 0.00023 0.00022 0.00021 0.00020 0.00019 0.00018 0.00017 0.00016 0.00015 0.00014 0.00014 0.00013 0.00012 0.00012 0.00011 0.00011 0.00010 0.00010 0.00009 0.00009 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 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 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 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 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 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = -0.30306 Average Vxc (eV)= -8.02176 Eigenvalues ( eV ) for nkpt= 16 k points: kpt# 1, nband=480, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord) -25.97423 -22.81585 -22.56326 -22.03129 -21.57207 -21.15028 -21.02728 -20.62207 -20.53034 -19.43834 -19.11934 -18.93100 -18.91229 -18.37683 -17.62796 -17.03433 -16.88239 -16.80802 -16.62328 -16.40047 -16.02430 -15.79883 -15.41827 -15.14317 -14.68764 -14.45607 -14.30390 -13.78537 -13.13659 -12.99712 -12.87091 -12.50494 -12.29766 -12.22372 -12.10219 -11.97131 -11.80888 -11.58067 -11.52916 -11.37059 -11.12982 -10.88501 -10.40231 -10.34317 -10.16193 -9.99462 -9.86104 -9.57324 -9.44700 -9.38968 -8.94314 -8.70757 -8.65487 -8.53392 -8.06559 -7.91777 -7.44421 -7.37643 -7.23095 -7.08330 -6.91310 -6.87216 -6.60223 -6.50263 -6.48392 -6.32622 -6.24592 -6.09117 -6.02533 -5.90788 -5.85785 -5.70418 -5.61231 -5.53782 -5.50302 -5.42410 -5.22221 -5.06772 -4.94855 -4.88953 -4.85641 -4.48662 -4.45859 -4.41138 -4.34968 -4.19371 -4.16291 -4.05780 -3.95933 -3.89138 -3.85545 -3.63638 -3.56544 -3.44546 -3.40192 -3.31765 -3.23111 -3.18481 -3.10212 -3.02656 -2.89104 -2.81151 -2.70561 -2.67368 -2.56437 -2.51875 -2.35744 -2.31981 -2.21871 -2.08911 -2.00558 -1.90944 -1.85951 -1.80263 -1.67733 -1.62435 -1.57448 -1.49861 -1.41087 -1.34769 -1.23624 -1.19213 -1.16159 -1.07656 -1.02148 -0.93132 -0.85095 -0.81093 -0.75906 -0.72238 -0.65290 -0.58975 -0.54029 -0.51989 -0.44260 -0.40069 -0.35177 -0.25728 -0.17053 -0.11327 -0.05673 0.00558 0.06496 0.14546 0.25339 0.27813 0.39125 0.42162 0.53540 0.57860 0.63992 0.72727 0.75407 0.81879 0.87615 1.08840 1.21255 1.28013 1.30160 1.36670 1.44974 1.54210 1.64002 1.73428 1.78211 1.85536 1.91996 2.00523 2.08033 2.17822 2.28976 2.37894 2.43211 2.57242 2.62259 2.72198 2.87113 2.88706 2.96345 3.10935 3.22187 3.38631 3.45571 3.61432 3.70406 3.72818 3.85019 4.06112 4.24448 4.36591 4.46610 4.61823 4.92673 5.08004 5.85749 6.12838 6.58117 6.69329 6.82073 7.10252 7.23110 7.32079 7.49077 7.84047 8.06275 8.13047 8.29663 8.41080 8.61943 8.79207 8.85798 9.01695 9.07479 9.26676 9.34918 9.46444 9.70296 9.79864 9.91804 10.05494 10.20970 10.38626 10.43603 10.58487 10.67564 10.79041 10.82872 11.03671 11.13207 11.23474 11.30770 11.41701 11.57619 11.68483 11.75979 11.90430 12.01448 12.04792 12.22535 12.26598 12.33542 12.38494 12.48891 12.55600 12.64320 12.74164 12.77652 12.92532 13.01877 13.23691 13.35232 13.41141 13.48430 13.58279 13.62334 13.70976 13.76571 13.81710 13.90775 14.01192 14.16743 14.31395 14.35516 14.41024 14.52762 14.59043 14.63879 14.71253 14.80414 14.97318 15.07319 15.12869 15.15534 15.31978 15.40586 15.47961 15.56650 15.64030 15.77432 15.84981 15.98591 16.05146 16.17814 16.22030 16.35262 16.39926 16.46585 16.61686 16.66704 16.69964 16.78603 16.92295 16.99684 17.11603 17.18119 17.27743 17.33185 17.39457 17.51112 17.54412 17.66122 17.82432 17.84375 17.86712 17.96962 18.00277 18.09649 18.15847 18.20923 18.34295 18.40874 18.51472 18.62745 18.65126 18.78928 18.82256 18.87162 18.99779 19.07952 19.15082 19.21647 19.28833 19.34930 19.41436 19.48722 19.59212 19.63177 19.78458 19.82157 19.85935 19.90775 19.97339 20.03076 20.08574 20.16066 20.23294 20.28201 20.35437 20.43712 20.52861 20.57644 20.66473 20.72816 20.86088 20.89768 20.95615 21.01351 21.13357 21.14595 21.22415 21.29366 21.37250 21.40776 21.49034 21.55150 21.66380 21.73450 21.81859 21.86583 21.94324 21.98931 22.09548 22.14015 22.24523 22.29729 22.32672 22.38859 22.48546 22.50604 22.59644 22.63768 22.72914 22.78856 22.84925 22.89595 22.93192 23.00661 23.05019 23.12303 23.24911 23.25678 23.32349 23.40964 23.51556 23.52724 23.60047 23.66690 23.70787 23.78776 23.85833 23.93337 24.03171 24.09407 24.14998 24.20448 24.28420 24.31383 24.38716 24.46998 24.52352 24.58780 24.63189 24.69680 24.73513 24.79246 24.86319 24.91227 25.00492 25.01561 25.10068 25.19534 25.24606 25.32037 25.40674 25.48286 25.53131 25.59513 25.65094 25.70219 25.76947 25.81044 25.86709 25.89808 25.99526 26.09577 26.15233 26.22754 26.32873 26.37160 26.42036 26.50631 26.56007 26.59379 26.62159 26.67398 26.76305 26.82880 26.87964 26.94792 27.01278 27.04285 27.08749 27.14296 27.22224 27.27678 27.32895 27.38218 27.42688 27.50078 27.53577 27.64607 27.68851 27.77130 27.83911 27.92030 27.96820 28.01808 28.12955 28.17646 28.21806 28.24783 28.31774 28.35792 28.42028 28.44572 28.47271 28.53324 28.61947 28.70655 28.77922 28.82407 28.93115 28.96884 29.00619 29.10132 29.14204 29.20477 29.27682 29.35882 29.47365 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.01556022486052E+02 Hartree energy = 2.48205400527383E+02 XC energy = -1.39070979578327E+02 Ewald energy = -2.49632469679606E+02 PspCore energy = 7.96241349427336E+00 Loc. psp. energy= -7.70973561834874E+02 Spherical terms = 7.02239727337307E+01 >>>>> Internal E= -5.31729201851367E+02 -kT*entropy = -8.16727444532555E+00 >>>>>>>>> Etotal= -5.39896476296693E+02 "Double-counting" decomposition of free energy: Band energy = -7.65730120834936E+01 Ewald energy = -2.49632469679606E+02 PspCore energy = 7.96241349427336E+00 Dble-C XC-energy= -2.24591206995396E+02 Spherical terms = 1.11056051289354E+01 >>>>> Internal E= -5.31728670135287E+02 -kT*entropy = -8.16727444532555E+00 >>>> Etotal (DC)= -5.39895944580612E+02 >Total energy in eV = -1.46913302611707E+04 >Total DC energy in eV = -1.46913157924403E+04 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.83773432E-05 sigma(3 2)= -1.53207729E-05 sigma(2 2)= -1.53679529E-05 sigma(3 1)= 1.64623214E-05 sigma(3 3)= -1.75508678E-05 sigma(2 1)= 8.04011512E-05 -Cartesian components of stress tensor (GPa) [Pressure= -5.4388E-01 GPa] - sigma(1 1)= 2.60015077E+00 sigma(3 2)= -4.50752625E-01 - sigma(2 2)= -4.52140708E-01 sigma(3 1)= 4.84338136E-01 - sigma(3 3)= -5.16364272E-01 sigma(2 1)= 2.36548314E+00 ================================================================================ == DATASET 2 ================================================================== - nproc = 16 mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 17.8113880 0.0000000 0.0000000 G(1)= 0.0561439 0.0000000 0.0000000 R(2)= 0.0000000 17.8113880 0.0000000 G(2)= 0.0000000 0.0561439 0.0000000 R(3)= 0.0000000 0.0000000 17.8113880 G(3)= 0.0000000 0.0000000 0.0561439 Unit cell volume ucvol= 5.6505835E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72 ecut(hartree)= 20.000 => boxcut(ratio)= 2.00796 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 128 128 128 ecut(hartree)= 60.000 => boxcut(ratio)= 2.06097 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is N.GGA_PBE-JTH.xml - pspatm: opening atomic psp file N.GGA_PBE-JTH.xml - pspatm : Reading pseudopotential header in XML form from N.GGA_PBE-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.20000000 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 787 , AA= 0.19344E-02 BB= 0.13541E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.00599851 mmax= 787 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 683 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 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file 27N2_hse1_out_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 24150.000 24149.996 ================================================================================ iter Etot(hartree) deltaE(h) residm nres2