Version 4.4.3 of ABINIT (sequential version, prepared for a P6/Linux computer) Copyright (C) 1998-2004 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/Infos/copyright 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/Infos/contributors. Please read ~ABINIT/Infos/acknowledgments.htm for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Mon 25 Apr 2005. - input file -> al.in - output file -> al.out - root for input files -> ali - root for output files -> alo Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 5 ixc = 11 lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1 P mgfft = 32 mkmem = 28 mpssoang= 4 mpw = 674 mqgrid = 1201 natom = 1 nfft = 32768 nkpt = 28 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 12.707 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.882 Mbytes ; DEN or POT disk file : 0.252 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.6344935450E+00 7.6344935450E+00 7.6344935450E+00 Bohr amu 2.69815390E+01 ecut 2.50000000E+01 Hartree ixc 11 kpt 8.33330000E-02 8.33330000E-02 8.33330000E-02 8.33330000E-02 1.66667000E-01 1.66667000E-01 1.66667000E-01 1.66667000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 8.33330000E-02 2.50000000E-01 2.50000000E-01 1.66667000E-01 2.50000000E-01 3.33333000E-01 2.50000000E-01 3.33333000E-01 3.33333000E-01 2.50000000E-01 2.50000000E-01 4.16667000E-01 3.33333000E-01 3.33333000E-01 4.16667000E-01 4.16667000E-01 4.16667000E-01 4.16667000E-01 8.33330000E-02 3.33333000E-01 3.33333000E-01 1.66667000E-01 3.33333000E-01 4.16667000E-01 2.50000000E-01 4.16667000E-01 4.16667000E-01 2.50000000E-01 3.33333000E-01 5.00000000E-01 3.33333000E-01 4.16667000E-01 5.00000000E-01 4.16667000E-01 5.00000000E-01 5.00000000E-01 3.33333000E-01 3.33333000E-01 5.83333000E-01 4.16667000E-01 4.16667000E-01 5.83333000E-01 8.33330000E-02 4.16667000E-01 4.16667000E-01 1.66667000E-01 4.16667000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 4.16667000E-01 5.83333000E-01 3.33333000E-01 5.00000000E-01 5.83333000E-01 3.33333000E-01 4.16667000E-01 6.66667000E-01 8.33330000E-02 5.00000000E-01 5.00000000E-01 1.66667000E-01 5.00000000E-01 5.83333000E-01 2.50000000E-01 5.83333000E-01 5.83333000E-01 2.50000000E-01 5.00000000E-01 6.66667000E-01 P mkmem 28 natom 1 nband 10 ngfft 32 32 32 nkpt 28 nstep 10 nsym 48 ntypat 1 occ 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 3.67493245E-08 Hartree tsmear 7.34986491E-03 Hartree typat 1 wtk 0.00926 0.02778 0.02778 0.00926 0.02778 0.05556 0.02778 0.02778 0.02778 0.00926 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.05556 0.02778 0.05556 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8172468 3.8172468 G(1)= -0.1309845 0.1309845 0.1309845 R(2)= 3.8172468 0.0000000 3.8172468 G(2)= 0.1309845 -0.1309845 0.1309845 R(3)= 3.8172468 3.8172468 0.0000000 G(3)= 0.1309845 0.1309845 -0.1309845 Unit cell volume ucvol= 1.1124505E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32 ecut(hartree)= 25.000 => boxcut(ratio)= 2.63360 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 43.349016 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is al.fhi - pspatm: opening atomic psp file al.fhi OPIUM generated Al potential 13.00000 3.00000 50425 znucl, zion, pspdat 6 11 3 3 1111 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 31.71809426 --- l ekb(1:nproj) --> 0 -0.000500 1 -5.278259 2 -2.347778 pspatm: atomic psp has been read and splines computed 9.51542828E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 10 bands with npw= 655 for ikpt= 1 P newkpt: treating 10 bands with npw= 660 for ikpt= 2 P newkpt: treating 10 bands with npw= 659 for ikpt= 3 P newkpt: treating 10 bands with npw= 655 for ikpt= 4 P newkpt: treating 10 bands with npw= 659 for ikpt= 5 P newkpt: treating 10 bands with npw= 652 for ikpt= 6 P newkpt: treating 10 bands with npw= 653 for ikpt= 7 P newkpt: treating 10 bands with npw= 652 for ikpt= 8 P newkpt: treating 10 bands with npw= 655 for ikpt= 9 P newkpt: treating 10 bands with npw= 664 for ikpt= 10 P newkpt: treating 10 bands with npw= 657 for ikpt= 11 P newkpt: treating 10 bands with npw= 664 for ikpt= 12 P newkpt: treating 10 bands with npw= 662 for ikpt= 13 P newkpt: treating 10 bands with npw= 663 for ikpt= 14 P newkpt: treating 10 bands with npw= 661 for ikpt= 15 P newkpt: treating 10 bands with npw= 660 for ikpt= 16 P newkpt: treating 10 bands with npw= 671 for ikpt= 17 P newkpt: treating 10 bands with npw= 665 for ikpt= 18 P newkpt: treating 10 bands with npw= 668 for ikpt= 19 P newkpt: treating 10 bands with npw= 667 for ikpt= 20 P newkpt: treating 10 bands with npw= 672 for ikpt= 21 P newkpt: treating 10 bands with npw= 668 for ikpt= 22 P newkpt: treating 10 bands with npw= 671 for ikpt= 23 P newkpt: treating 10 bands with npw= 670 for ikpt= 24 P newkpt: treating 10 bands with npw= 664 for ikpt= 25 P newkpt: treating 10 bands with npw= 668 for ikpt= 26 P newkpt: treating 10 bands with npw= 674 for ikpt= 27 P newkpt: treating 10 bands with npw= 672 for ikpt= 28 setup2: Arith. and geom. avg. npw (full set) are 663.917 663.886 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0695198418199 -2.070E+00 6.339E-02 1.594E+01 0.000E+00 0.000E+00 ETOT 2 -2.0722631744304 -2.743E-03 2.653E-03 2.493E-01 0.000E+00 0.000E+00 ETOT 3 -2.0722673016406 -4.127E-06 6.056E-04 4.904E-02 0.000E+00 0.000E+00 ETOT 4 -2.0722679893852 -6.877E-07 1.294E-04 1.128E-03 0.000E+00 0.000E+00 ETOT 5 -2.0722680200140 -3.063E-08 2.924E-05 1.666E-03 0.000E+00 0.000E+00 ETOT 6 -2.0722680232640 -3.250E-09 7.903E-06 2.486E-05 0.000E+00 0.000E+00 At SCF step 6, etot is converged : for the second time, diff in etot= 3.250E-09 < toldfe= 3.675E-08 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.63651085E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.63651085E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.63651085E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.4799E-08; max= 7.9034E-06 0.0833 0.0833 0.0833 1 2.93272E-10 kpt; spin; max resid(k); each band: 1.39E-11 1.51E-10 1.52E-10 1.13E-10 2.93E-10 1.35E-10 1.37E-10 1.39E-10 6.96E-12 1.24E-11 0.0833 0.1667 0.1667 1 7.90343E-06 kpt; spin; max resid(k); each band: 2.89E-11 1.58E-10 1.88E-10 1.37E-10 1.18E-10 1.99E-11 2.22E-10 1.47E-10 4.36E-10 7.90E-06 0.1667 0.1667 0.2500 1 5.09071E-09 kpt; spin; max resid(k); each band: 7.18E-11 1.51E-10 1.20E-10 1.52E-10 1.47E-10 2.72E-10 7.30E-11 8.89E-11 9.50E-11 5.09E-09 0.2500 0.2500 0.2500 1 2.01406E-10 kpt; spin; max resid(k); each band: 7.70E-11 1.24E-10 1.68E-10 1.32E-10 1.46E-10 6.42E-11 6.42E-11 2.01E-10 1.17E-10 1.19E-10 0.0833 0.2500 0.2500 1 1.84129E-07 kpt; spin; max resid(k); each band: 7.30E-11 1.53E-10 1.40E-10 1.00E-10 3.64E-11 8.71E-11 8.21E-11 2.64E-10 1.22E-10 1.84E-07 0.1667 0.2500 0.3333 1 2.62191E-10 kpt; spin; max resid(k); each band: 6.00E-11 1.47E-10 1.04E-10 5.26E-11 1.26E-10 1.26E-10 7.16E-11 1.77E-10 1.18E-10 2.62E-10 0.2500 0.3333 0.3333 1 2.04403E-10 kpt; spin; max resid(k); each band: 6.22E-11 1.15E-10 1.37E-10 1.41E-10 5.08E-11 6.80E-11 2.04E-10 1.13E-10 1.62E-10 1.27E-10 0.2500 0.2500 0.4167 1 2.19965E-10 kpt; spin; max resid(k); each band: 6.79E-11 1.45E-10 8.62E-11 6.02E-11 1.07E-10 1.28E-10 2.20E-10 1.50E-10 9.26E-11 1.48E-10 0.3333 0.3333 0.4167 1 1.50781E-10 kpt; spin; max resid(k); each band: 6.75E-11 1.07E-10 1.20E-10 6.56E-11 1.27E-10 8.79E-11 1.42E-10 1.51E-10 1.44E-10 1.14E-10 0.4167 0.4167 0.4167 1 1.40820E-10 kpt; spin; max resid(k); each band: 7.08E-11 8.77E-11 1.41E-10 1.12E-10 5.77E-11 3.75E-11 9.64E-11 1.19E-10 9.77E-11 9.81E-11 0.0833 0.3333 0.3333 1 7.51642E-10 kpt; spin; max resid(k); each band: 6.06E-11 1.45E-10 3.60E-11 1.18E-10 9.38E-11 7.69E-11 7.30E-11 1.98E-10 1.62E-10 7.52E-10 0.1667 0.3333 0.4167 1 3.75932E-10 kpt; spin; max resid(k); each band: 6.83E-11 1.40E-10 9.23E-11 5.38E-11 1.25E-10 1.15E-10 9.25E-11 1.84E-10 2.05E-10 3.76E-10 0.2500 0.4167 0.4167 1 1.47382E-10 kpt; spin; max resid(k); each band: 6.85E-11 1.10E-10 5.68E-11 1.04E-10 1.32E-10 1.47E-10 9.08E-11 9.38E-11 1.39E-10 8.84E-11 0.2500 0.3333 0.5000 1 2.12324E-10 kpt; spin; max resid(k); each band: 8.20E-11 1.39E-10 7.70E-11 7.57E-11 1.42E-10 1.13E-10 1.38E-10 1.58E-10 1.69E-10 2.12E-10 0.3333 0.4167 0.5000 1 2.20430E-10 kpt; spin; max resid(k); each band: 7.81E-11 1.03E-10 9.56E-11 7.18E-11 1.42E-10 1.08E-10 2.20E-10 1.06E-10 1.46E-10 1.65E-10 0.4167 0.5000 0.5000 1 1.74827E-10 kpt; spin; max resid(k); each band: 8.13E-11 8.33E-11 6.45E-11 6.59E-11 1.50E-10 1.03E-10 1.75E-10 9.57E-11 1.40E-10 6.96E-11 0.3333 0.3333 0.5833 1 2.24014E-10 kpt; spin; max resid(k); each band: 8.76E-11 1.31E-10 7.24E-11 5.42E-11 1.40E-10 1.55E-10 2.24E-10 1.52E-10 1.97E-10 1.65E-10 0.4167 0.4167 0.5833 1 1.98351E-10 kpt; spin; max resid(k); each band: 9.18E-11 9.06E-11 8.59E-11 5.20E-11 1.51E-10 1.47E-10 1.98E-10 1.62E-10 1.94E-10 1.14E-10 0.0833 0.4167 0.4167 1 8.72978E-10 kpt; spin; max resid(k); each band: 7.35E-11 4.55E-11 1.17E-10 8.19E-11 9.15E-11 6.23E-11 1.12E-10 2.38E-10 2.43E-10 8.73E-10 0.1667 0.4167 0.5000 1 5.28633E-10 kpt; spin; max resid(k); each band: 8.07E-11 1.25E-10 6.50E-11 6.18E-11 1.13E-10 9.38E-11 1.32E-10 2.33E-10 2.17E-10 5.29E-10 0.2500 0.5000 0.5000 1 2.24065E-10 kpt; spin; max resid(k); each band: 7.93E-11 1.04E-10 6.77E-11 5.34E-11 1.11E-10 1.31E-10 9.02E-11 1.58E-10 2.24E-10 8.31E-11 0.2500 0.4167 0.5833 1 5.27853E-10 kpt; spin; max resid(k); each band: 8.87E-11 1.23E-10 6.56E-11 6.83E-11 1.46E-10 1.51E-10 1.11E-10 2.01E-10 1.68E-10 5.28E-10 0.3333 0.5000 0.5833 1 2.11112E-10 kpt; spin; max resid(k); each band: 9.26E-11 9.44E-11 7.45E-11 7.90E-11 1.33E-10 1.38E-10 1.62E-10 2.11E-10 1.57E-10 9.61E-11 0.3333 0.4167 0.6667 1 3.30939E-10 kpt; spin; max resid(k); each band: 8.59E-11 1.16E-10 6.55E-11 6.78E-11 1.27E-10 1.60E-10 1.58E-10 1.50E-10 1.41E-10 3.31E-10 0.0833 0.5000 0.5000 1 4.38571E-06 kpt; spin; max resid(k); each band: 5.19E-11 3.91E-11 9.96E-11 2.91E-11 9.23E-11 6.11E-11 1.11E-10 2.73E-10 1.13E-10 4.39E-06 0.1667 0.5000 0.5833 1 2.09649E-08 kpt; spin; max resid(k); each band: 8.27E-11 5.44E-11 8.13E-11 5.37E-11 1.07E-10 8.67E-11 1.60E-10 1.93E-10 1.68E-10 2.10E-08 0.2500 0.5833 0.5833 1 3.34948E-10 kpt; spin; max resid(k); each band: 1.06E-10 8.41E-11 6.08E-11 5.12E-11 9.26E-11 1.22E-10 1.41E-10 2.34E-10 1.11E-10 3.35E-10 0.2500 0.5000 0.6667 1 8.99830E-09 kpt; spin; max resid(k); each band: 9.55E-11 9.49E-11 5.49E-11 4.80E-11 1.33E-10 1.27E-10 1.04E-10 1.14E-10 2.32E-10 9.00E-09 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.634493544974 7.634493544974 7.634493544974 bohr = 4.040000000000 4.040000000000 4.040000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.00674 Average Vxc (hartree)= -0.34339 Eigenvalues (hartree) for nkpt= 28 k points: kpt# 1, nband= 10, wtk= 0.00926, kpt= 0.0833 0.0833 0.0833 (reduced coord) -0.39397 0.37667 0.45155 0.45155 0.54957 0.55279 0.55279 0.69052 0.69196 0.69196 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 10, wtk= 0.02778, kpt= 0.0833 0.1667 0.1667 (reduced coord) -0.37559 0.29743 0.37628 0.42537 0.51244 0.55692 0.61638 0.64784 0.71742 0.79211 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 10, wtk= 0.02778, kpt= 0.1667 0.1667 0.2500 (reduced coord) -0.35727 0.21635 0.32328 0.48370 0.53099 0.57772 0.59814 0.60037 0.67409 0.80838 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 10, wtk= 0.00926, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33899 0.13522 0.40861 0.40861 0.53898 0.54970 0.54970 0.69864 0.70397 0.70397 occupation numbers for kpt# 4 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 10, wtk= 0.02778, kpt= 0.0833 0.2500 0.2500 (reduced coord) -0.33899 0.23097 0.31402 0.36405 0.39253 0.47326 0.72007 0.72850 0.79245 0.86841 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 10, wtk= 0.05556, kpt= 0.1667 0.2500 0.3333 (reduced coord) -0.32077 0.14892 0.26073 0.40622 0.45740 0.56182 0.61274 0.67281 0.76655 0.85099 occupation numbers for kpt# 6 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 10, wtk= 0.02778, kpt= 0.2500 0.3333 0.3333 (reduced coord) -0.30261 0.06721 0.34599 0.40528 0.42029 0.58256 0.60292 0.66632 0.72240 0.82412 occupation numbers for kpt# 7 2.00000 0.00053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 10, wtk= 0.02778, kpt= 0.2500 0.2500 0.4167 (reduced coord) -0.28449 0.08089 0.19709 0.40906 0.48488 0.55393 0.63923 0.65324 0.75986 0.88092 occupation numbers for kpt# 8 2.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 9, nband= 10, wtk= 0.02778, kpt= 0.3333 0.3333 0.4167 (reduced coord) -0.26643 -0.00142 0.30660 0.42473 0.47478 0.49053 0.58218 0.69570 0.76278 0.84873 occupation numbers for kpt# 9 2.00000 1.50420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 10, wtk= 0.00926, kpt= 0.4167 0.4167 0.4167 (reduced coord) -0.23048 -0.07070 0.40968 0.40968 0.45797 0.45797 0.54931 0.60483 0.87794 0.87794 occupation numbers for kpt# 10 2.00000 1.99995 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 11, nband= 10, wtk= 0.02778, kpt= 0.0833 0.3333 0.3333 (reduced coord) -0.28453 0.18010 0.24397 0.26718 0.31430 0.43071 0.77657 0.83319 0.89323 0.95905 occupation numbers for kpt# 11 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 12, nband= 10, wtk= 0.05556, kpt= 0.1667 0.3333 0.4167 (reduced coord) -0.26647 0.09767 0.21093 0.26240 0.41195 0.52565 0.65745 0.79691 0.88290 0.91544 occupation numbers for kpt# 12 2.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 13, nband= 10, wtk= 0.02778, kpt= 0.2500 0.4167 0.4167 (reduced coord) -0.24846 0.01548 0.27689 0.29885 0.36360 0.62043 0.63141 0.73622 0.78072 0.93600 occupation numbers for kpt# 13 2.00000 0.46682 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 14, nband= 10, wtk= 0.05556, kpt= 0.2500 0.3333 0.5000 (reduced coord) -0.23052 0.02935 0.14681 0.29315 0.50109 0.54202 0.64275 0.75149 0.84180 0.91308 occupation numbers for kpt# 14 2.00000 0.08816 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 15, nband= 10, wtk= 0.05556, kpt= 0.3333 0.4167 0.5000 (reduced coord) -0.21263 -0.05358 0.25855 0.30930 0.46331 0.51558 0.67128 0.73848 0.77293 0.91081 occupation numbers for kpt# 15 2.00000 1.99945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 16, nband= 10, wtk= 0.02778, kpt= 0.4167 0.5000 0.5000 (reduced coord) -0.17719 -0.12316 0.33941 0.36228 0.42427 0.50584 0.61386 0.64034 0.86389 0.93306 occupation numbers for kpt# 16 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 17, nband= 10, wtk= 0.02778, kpt= 0.3333 0.3333 0.5833 (reduced coord) -0.17706 -0.02235 0.09604 0.31485 0.38561 0.65079 0.72526 0.74634 0.79102 0.91787 occupation numbers for kpt# 17 2.00000 1.96250 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 18, nband= 10, wtk= 0.02778, kpt= 0.4167 0.4167 0.5833 (reduced coord) -0.15955 -0.10581 0.21057 0.33064 0.40054 0.57026 0.66823 0.78413 0.83133 0.85187 occupation numbers for kpt# 18 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 19, nband= 10, wtk= 0.02778, kpt= 0.0833 0.4167 0.4167 (reduced coord) -0.21288 0.10755 0.14718 0.23599 0.27955 0.40027 0.84131 0.91384 0.97113 1.08488 occupation numbers for kpt# 19 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 20, nband= 10, wtk= 0.05556, kpt= 0.1667 0.4167 0.5000 (reduced coord) -0.19505 0.06293 0.12516 0.18106 0.37942 0.49794 0.72022 0.88994 0.95220 1.01773 occupation numbers for kpt# 20 2.00000 0.00096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 21, nband= 10, wtk= 0.02778, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.17730 -0.01931 0.14331 0.26748 0.33069 0.59758 0.69598 0.80191 0.91952 0.95120 occupation numbers for kpt# 21 2.00000 1.94380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 22, nband= 10, wtk= 0.05556, kpt= 0.2500 0.4167 0.5833 (reduced coord) -0.15960 -0.00521 0.11104 0.16339 0.50950 0.56183 0.62527 0.82389 0.89916 0.99173 occupation numbers for kpt# 22 2.00000 1.67103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 23, nband= 10, wtk= 0.05556, kpt= 0.3333 0.5000 0.5833 (reduced coord) -0.14219 -0.08830 0.17618 0.22799 0.43643 0.57619 0.70913 0.78197 0.86064 0.88653 occupation numbers for kpt# 23 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 24, nband= 10, wtk= 0.05556, kpt= 0.3333 0.4167 0.6667 (reduced coord) -0.10713 -0.05672 0.06130 0.21084 0.42118 0.65007 0.70117 0.75272 0.86796 0.99429 occupation numbers for kpt# 24 2.00000 1.99964 0.00119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 25, nband= 10, wtk= 0.02778, kpt= 0.0833 0.5000 0.5000 (reduced coord) -0.12699 -0.00996 0.12963 0.22042 0.26200 0.38444 0.90906 0.97197 0.98730 1.16888 occupation numbers for kpt# 25 2.00000 1.81310 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 26, nband= 10, wtk= 0.05556, kpt= 0.1667 0.5000 0.5833 (reduced coord) -0.10959 0.00649 0.04788 0.16351 0.36281 0.48334 0.79607 0.87522 0.97785 1.13023 occupation numbers for kpt# 26 2.00000 1.01668 0.00738 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 27, nband= 10, wtk= 0.02778, kpt= 0.2500 0.5833 0.5833 (reduced coord) -0.09244 -0.03730 0.02726 0.25183 0.31347 0.58451 0.77434 0.84925 0.86972 1.03097 occupation numbers for kpt# 27 2.00000 1.99501 0.11545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 28, nband= 10, wtk= 0.05556, kpt= 0.2500 0.5000 0.6667 (reduced coord) -0.07510 -0.02288 0.04198 0.09973 0.49487 0.59506 0.65103 0.75007 0.98284 1.12017 occupation numbers for kpt# 28 1.99997 1.96505 0.01639 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ,Min el dens= 4.8950E-04 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 9.6169E-04 el/bohr^3 at reduced coord. 0.0313 0.0000 0.0000 ,Max el dens= 3.1973E-02 el/bohr^3 at reduced coord. 0.8438 0.8438 0.8750 , next max= 3.1973E-02 el/bohr^3 at reduced coord. 0.4375 0.8438 0.8750 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.58445368534413E-01 Hartree energy = 4.07493758314431E-03 XC energy =-8.03552240680571E-01 Ewald energy =-2.70245553447280E+00 PspCore energy = 8.55357434998224E-01 Loc. psp. energy=-2.36753027644766E-01 NL psp energy=-4.53984331677195E-02 >>>>> Internal E=-2.07028149485008E+00 -kT*entropy =-1.98652841392466E-03 >>>>>>>>> Etotal=-2.07226802326400E+00 Other information on the energy : Total energy(eV)=-5.63892819680918E+01 ; Band energy (Ha)= -4.6204313874E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.63651085E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.63651085E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.63651085E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 7.7569E-01 GPa] - sigma(1 1)= -7.75688173E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -7.75688173E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -7.75688173E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.6344935450E+00 7.6344935450E+00 7.6344935450E+00 Bohr amu 2.69815390E+01 ecut 2.50000000E+01 Hartree etotal -2.0722680233E+00 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ixc 11 kpt 8.33330000E-02 8.33330000E-02 8.33330000E-02 8.33330000E-02 1.66667000E-01 1.66667000E-01 1.66667000E-01 1.66667000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 8.33330000E-02 2.50000000E-01 2.50000000E-01 1.66667000E-01 2.50000000E-01 3.33333000E-01 2.50000000E-01 3.33333000E-01 3.33333000E-01 2.50000000E-01 2.50000000E-01 4.16667000E-01 3.33333000E-01 3.33333000E-01 4.16667000E-01 4.16667000E-01 4.16667000E-01 4.16667000E-01 8.33330000E-02 3.33333000E-01 3.33333000E-01 1.66667000E-01 3.33333000E-01 4.16667000E-01 2.50000000E-01 4.16667000E-01 4.16667000E-01 2.50000000E-01 3.33333000E-01 5.00000000E-01 3.33333000E-01 4.16667000E-01 5.00000000E-01 4.16667000E-01 5.00000000E-01 5.00000000E-01 3.33333000E-01 3.33333000E-01 5.83333000E-01 4.16667000E-01 4.16667000E-01 5.83333000E-01 8.33330000E-02 4.16667000E-01 4.16667000E-01 1.66667000E-01 4.16667000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 4.16667000E-01 5.83333000E-01 3.33333000E-01 5.00000000E-01 5.83333000E-01 3.33333000E-01 4.16667000E-01 6.66667000E-01 8.33330000E-02 5.00000000E-01 5.00000000E-01 1.66667000E-01 5.00000000E-01 5.83333000E-01 2.50000000E-01 5.83333000E-01 5.83333000E-01 2.50000000E-01 5.00000000E-01 6.66667000E-01 P mkmem 28 natom 1 nband 10 ngfft 32 32 32 nkpt 28 nstep 10 nsym 48 ntypat 1 occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000534 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000083 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.504197 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.999947 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.466817 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.088164 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.999454 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.962503 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000956 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.943803 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.671029 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.999995 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.999644 0.001193 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.813096 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.016677 0.007380 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.999997 1.995012 0.115451 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.999971 1.965052 0.016393 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 225 strten -2.6365108545E-05 -2.6365108545E-05 -2.6365108545E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 3.67493245E-08 Hartree tsmear 7.34986491E-03 Hartree typat 1 wtk 0.00926 0.02778 0.02778 0.00926 0.02778 0.05556 0.02778 0.02778 0.02778 0.00926 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.05556 0.02778 0.05556 znucl 13.00000 ================================================================================ - Total cpu time (s,m,h): 91.0 1.52 0.025 - Total wall clock time (s,m,h): 91.0 1.52 0.025 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - routine cpu % wall % number of calls - (-1=no count) - fourwf(pot) 71.177 78.2 71.145 78.2 11067 - nonlop(apply) 6.181 6.8 6.179 6.8 11067 - projbd 2.825 3.1 2.825 3.1 17654 - cgwf-O(npw) 2.104 2.3 2.034 2.2 -1 - fourwf(den) 1.960 2.2 1.966 2.2 444 - getghc-other 1.174 1.3 1.204 1.3 -1 - nonlop(forces) 0.960 1.1 0.955 1.1 1680 - vtowfk(ssdiag) 0.944 1.0 0.985 1.1 -1 - pspini 0.677 0.7 0.676 0.7 1 - fourdp 0.475 0.5 0.475 0.5 87 - 47 others 2.330 2.6 2.341 2.6 - subtotal 90.807 99.8 90.785 99.8 ================================================================================ Calculation completed. Delivered 0 WARNINGs and 2 COMMENTs to log file. +Overall time at end (sec) : cpu= 91.0 wall= 91.0