Version 4.6.3 of ABINIT (sequential version, prepared for a P6/Linux computer) Copyright (C) 1998-2005 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.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Thu 7 Jun 2007. - input file -> gs.100 - output file -> gs_100.out - root for input files -> TiO2i - root for output files -> TiO2o Symmetries : space group P4_2/m n m (#136); Bravais tP (primitive tetrag.) ================================================================================ 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 = 27 mffmem = 1 P mgfft = 40 mkmem = 6 mpssoang= 4 mpw = 2524 mqgrid = 1201 natom = 6 nfft = 43200 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 2 occopt = 3 ================================================================================ P This job should need less than 18.845 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 6.241 Mbytes ; DEN or POT disk file : 0.332 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 8.6808915922E+00 8.6808915922E+00 5.5900366449E+00 Bohr amu 4.78800000E+01 1.59994000E+01 ecut 2.50000000E+01 Hartree ixc 11 kpt 1.66666667E-01 1.66666667E-01 1.25000000E-01 5.00000000E-01 1.66666667E-01 1.25000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 1.66666667E-01 1.66666667E-01 3.75000000E-01 5.00000000E-01 1.66666667E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 kptrlen 2.23601466E+01 kptopt 1 kptrlatt 3 0 0 0 3 0 0 0 4 P mkmem 6 natom 6 nband 27 ngfft 40 40 27 nkpt 6 nstep 20 nsym 16 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 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 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 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 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 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 occopt 3 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 136 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 1.46997298E-03 Hartree typat 1 1 2 2 2 2 wtk 0.22222 0.22222 0.05556 0.22222 0.22222 0.05556 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2968650000E+00 2.2968650000E+00 1.4790600000E+00 1.4102751100E+00 1.4102751100E+00 0.0000000000E+00 -1.4102751100E+00 -1.4102751100E+00 0.0000000000E+00 3.7071401100E+00 8.8658989000E-01 1.4790600000E+00 -3.7071401100E+00 -8.8658989000E-01 -1.4790600000E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.3404457961E+00 4.3404457961E+00 2.7950183224E+00 2.6650337188E+00 2.6650337188E+00 0.0000000000E+00 -2.6650337188E+00 -2.6650337188E+00 0.0000000000E+00 7.0054795149E+00 1.6754120773E+00 2.7950183224E+00 -7.0054795149E+00 -1.6754120773E+00 -2.7950183224E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 3.0700000000E-01 3.0700000000E-01 0.0000000000E+00 -3.0700000000E-01 -3.0700000000E-01 0.0000000000E+00 8.0700000000E-01 1.9300000000E-01 5.0000000000E-01 -8.0700000000E-01 -1.9300000000E-01 -5.0000000000E-01 znucl 22.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 8.6808916 0.0000000 0.0000000 G(1)= 0.1151955 0.0000000 0.0000000 R(2)= 0.0000000 8.6808916 0.0000000 G(2)= 0.0000000 0.1151955 0.0000000 R(3)= 0.0000000 0.0000000 5.5900366 G(3)= 0.0000000 0.0000000 0.1788897 Unit cell volume ucvol= 4.2125330E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 27 ecut(hartree)= 25.000 => boxcut(ratio)= 2.04720 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ti.fhi - pspatm: opening atomic psp file ti.fhi OPIUM generated Ti potential 22.00000 12.00000 70605 znucl, zion, pspdat 6 11 3 3 1124 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 51.37858010 --- l ekb(1:nproj) --> 0 -5.229597 1 -6.899939 2 -8.628027 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is o.fhi - pspatm: opening atomic psp file o.fhi OPIUM generated O potential 8.00000 6.00000 70509 znucl, zion, pspdat 6 2 2 2 1098 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.013085 amesh (Hamman grid) pspatm: epsatm= 7.94731172 --- l ekb(1:nproj) --> 0 -0.025000 1 -3.696234 pspatm: atomic psp has been read and splines computed 6.45822754E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 27 bands with npw= 2518 for ikpt= 1 P newkpt: treating 27 bands with npw= 2518 for ikpt= 2 P newkpt: treating 27 bands with npw= 2500 for ikpt= 3 P newkpt: treating 27 bands with npw= 2514 for ikpt= 4 P newkpt: treating 27 bands with npw= 2514 for ikpt= 5 P newkpt: treating 27 bands with npw= 2524 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 2515.556 2515.551 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -179.61167980587 -1.796E+02 1.319E-01 6.660E+02 1.165E-01 1.165E-01 ETOT 2 -177.17717234088 2.435E+00 1.575E-02 4.042E+03 1.834E-01 6.689E-02 ETOT 3 -180.02267299283 -2.846E+00 1.197E-02 1.824E+02 1.223E-01 5.544E-02 ETOT 4 -180.05903570732 -3.636E-02 2.252E-03 1.273E+02 1.354E-03 5.679E-02 ETOT 5 -180.09438396470 -3.535E-02 8.686E-04 2.367E+01 4.199E-02 1.480E-02 ETOT 6 -180.09970154771 -5.318E-03 1.269E-03 1.710E+01 2.759E-03 1.756E-02 ETOT 7 -180.10252898250 -2.827E-03 8.184E-04 1.643E+00 9.569E-03 7.990E-03 ETOT 8 -180.10243222852 9.675E-05 9.172E-04 1.294E+00 2.204E-03 5.786E-03 ETOT 9 -180.10244522186 -1.299E-05 4.739E-04 1.674E+00 8.247E-04 6.611E-03 ETOT 10 -180.10182832861 6.169E-04 7.229E-04 2.068E+00 1.639E-03 8.250E-03 ETOT 11 -180.10282848667 -1.000E-03 2.364E-04 2.991E-01 2.919E-03 5.331E-03 ETOT 12 -180.10287489088 -4.640E-05 4.999E-04 8.978E-02 1.438E-04 5.187E-03 ETOT 13 -180.10288415703 -9.266E-06 1.215E-04 7.720E-03 1.271E-05 5.175E-03 ETOT 14 -180.10288380910 3.479E-07 3.331E-04 1.049E-02 7.446E-05 5.249E-03 ETOT 15 -180.10288331480 4.943E-07 7.172E-05 1.542E-02 4.231E-05 5.291E-03 ETOT 16 -180.10288435048 -1.036E-06 2.125E-04 7.567E-03 1.131E-04 5.178E-03 ETOT 17 -180.10288455977 -2.093E-07 6.634E-05 3.788E-03 1.033E-04 5.075E-03 ETOT 18 -180.10288488151 -3.217E-07 1.897E-04 1.347E-03 8.292E-05 4.992E-03 ETOT 19 -180.10288508663 -2.051E-07 6.064E-05 2.965E-04 6.414E-05 4.928E-03 ETOT 20 -180.10288512850 -4.187E-08 1.715E-04 1.460E-04 2.037E-05 4.948E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.35794554E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.35794554E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.31964773E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 20 was not enough SCF cycles to converge; maximum energy difference= 4.187E-08 exceeds toldfe= 1.000E-10 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1769E-06; max= 1.7153E-04 0.1667 0.1667 0.1250 1 3.53296E-05 kpt; spin; max resid(k); each band: 4.49E-11 8.99E-11 1.17E-11 1.21E-11 3.00E-11 2.84E-11 1.58E-11 2.81E-11 4.46E-11 5.87E-11 4.13E-11 4.37E-11 8.82E-11 6.71E-11 8.68E-11 4.97E-11 6.32E-11 1.09E-10 1.30E-10 9.39E-11 5.96E-11 7.53E-11 4.34E-10 5.61E-11 1.50E-06 3.77E-06 3.53E-05 0.5000 0.1667 0.1250 1 2.27403E-05 kpt; spin; max resid(k); each band: 6.16E-11 6.13E-11 1.40E-11 1.38E-11 2.93E-11 3.00E-11 3.53E-11 3.66E-11 4.93E-11 4.92E-11 4.54E-11 4.49E-11 8.10E-11 8.31E-11 6.58E-11 6.62E-11 1.62E-10 1.65E-10 1.06E-10 1.05E-10 1.19E-10 1.49E-10 8.48E-11 9.92E-11 2.37E-07 4.00E-06 2.27E-05 0.5000 0.5000 0.1250 1 5.22830E-06 kpt; spin; max resid(k); each band: 5.81E-11 5.80E-11 1.37E-11 1.34E-11 1.68E-11 1.68E-11 1.51E-11 1.54E-11 4.79E-11 4.74E-11 4.61E-11 4.54E-11 8.35E-11 8.38E-11 5.93E-11 5.98E-11 8.17E-11 7.36E-11 5.89E-10 5.89E-10 5.41E-11 5.43E-11 8.11E-11 6.85E-11 4.35E-09 5.23E-06 4.01E-07 0.1667 0.1667 0.3750 1 1.71529E-04 kpt; spin; max resid(k); each band: 5.16E-11 7.66E-11 2.79E-11 2.57E-11 1.52E-11 1.72E-11 1.66E-11 1.80E-11 4.53E-11 4.78E-11 5.40E-11 4.17E-11 1.10E-10 1.12E-10 7.99E-11 7.16E-11 1.02E-10 7.07E-11 1.64E-10 1.54E-10 7.88E-11 1.21E-10 7.24E-11 4.41E-11 5.34E-09 1.28E-05 1.72E-04 0.5000 0.1667 0.3750 1 1.24064E-06 kpt; spin; max resid(k); each band: 5.53E-11 5.86E-11 2.81E-11 2.81E-11 1.79E-11 1.75E-11 1.69E-11 1.73E-11 5.10E-11 5.07E-11 4.18E-11 4.16E-11 8.31E-11 8.72E-11 9.61E-11 9.46E-11 9.55E-11 9.54E-11 7.49E-11 8.08E-11 2.07E-10 2.22E-10 4.82E-11 4.81E-11 1.97E-08 3.08E-07 1.24E-06 0.5000 0.5000 0.3750 1 7.94421E-05 kpt; spin; max resid(k); each band: 5.48E-11 5.54E-11 2.59E-11 2.59E-11 1.51E-11 1.46E-11 1.70E-11 1.74E-11 5.02E-11 4.96E-11 4.04E-11 3.99E-11 5.00E-11 5.02E-11 1.06E-10 1.07E-10 4.94E-11 4.93E-11 1.01E-10 1.03E-10 1.12E-10 1.04E-10 3.40E-11 3.38E-11 6.10E-06 7.94E-05 7.97E-06 reduced coordinates (array xred) for 6 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.307000000000 0.307000000000 0.000000000000 -0.307000000000 -0.307000000000 0.000000000000 0.807000000000 0.193000000000 0.500000000000 -0.807000000000 -0.193000000000 -0.500000000000 rms dE/dt= 2.8638E-02; max dE/dt= 4.2956E-02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.042956304748 0.042956304748 0.000000000000 4 -0.042956304748 -0.042956304748 0.000000000000 5 0.042956304748 -0.042956304748 0.000000000000 6 -0.042956304748 0.042956304748 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.29686500000000 2.29686500000000 1.47906000000000 3 1.41027511000000 1.41027511000000 0.00000000000000 4 -1.41027511000000 -1.41027511000000 0.00000000000000 5 3.70714011000000 0.88658989000000 1.47906000000000 6 -3.70714011000000 -0.88658989000000 -1.47906000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 3 -0.00494837474838 -0.00494837474838 0.00000000000000 4 0.00494837474838 0.00494837474838 0.00000000000000 5 -0.00494837474838 0.00494837474838 0.00000000000000 6 0.00494837474838 -0.00494837474838 0.00000000000000 frms,max,avg= 3.2989165E-03 4.9483747E-03 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 3 -0.25445564393206 -0.25445564393206 0.00000000000000 4 0.25445564393206 0.25445564393206 0.00000000000000 5 -0.25445564393206 0.25445564393206 0.00000000000000 6 0.25445564393206 -0.25445564393206 0.00000000000000 frms,max,avg= 1.6963710E-01 2.5445564E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 8.680891592167 8.680891592167 5.590036644866 bohr = 4.593730000000 4.593730000000 2.958120000000 angstroms Fermi (or HOMO) energy (hartree) = 0.04815 Average Vxc (hartree)= -0.41813 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 27, wtk= 0.22222, kpt= 0.1667 0.1667 0.1250 (reduced coord) -2.03850 -2.03800 -1.19710 -1.19586 -1.19305 -1.19208 -1.19125 -1.19116 -0.62475 -0.59094 -0.57411 -0.56890 -0.18258 -0.16384 -0.15086 -0.13275 -0.12889 -0.08770 -0.07150 -0.06779 -0.05255 -0.02445 -0.02116 -0.00132 0.09490 0.10064 0.11256 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 27, wtk= 0.22222, kpt= 0.5000 0.1667 0.1250 (reduced coord) -2.03826 -2.03824 -1.19611 -1.19611 -1.19289 -1.19289 -1.19133 -1.19132 -0.60587 -0.60586 -0.57472 -0.57471 -0.16581 -0.16580 -0.13888 -0.13887 -0.09907 -0.09906 -0.07205 -0.07205 -0.06118 -0.06118 -0.02010 -0.02009 0.10807 0.10810 0.11899 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 27, wtk= 0.05556, kpt= 0.5000 0.5000 0.1250 (reduced coord) -2.03825 -2.03823 -1.19741 -1.19741 -1.19188 -1.19186 -1.19106 -1.19106 -0.60734 -0.60733 -0.57246 -0.57245 -0.18142 -0.18141 -0.14410 -0.14410 -0.07137 -0.07136 -0.06254 -0.06254 -0.05331 -0.05330 -0.03221 -0.03221 0.09390 0.09392 0.10807 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 27, wtk= 0.22222, kpt= 0.1667 0.1667 0.3750 (reduced coord) -2.03719 -2.03699 -1.20430 -1.20389 -1.19346 -1.19270 -1.19159 -1.19118 -0.59638 -0.58429 -0.58327 -0.57323 -0.15256 -0.14551 -0.14259 -0.14056 -0.12071 -0.10126 -0.09002 -0.07044 -0.06754 -0.04746 -0.04208 -0.02349 0.09086 0.11903 0.12965 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 27, wtk= 0.22222, kpt= 0.5000 0.1667 0.3750 (reduced coord) -2.03710 -2.03708 -1.20426 -1.20424 -1.19283 -1.19283 -1.19151 -1.19151 -0.59320 -0.59319 -0.57518 -0.57517 -0.15943 -0.15942 -0.13823 -0.13823 -0.11227 -0.11226 -0.07732 -0.07731 -0.05260 -0.05260 -0.02390 -0.02390 0.09395 0.09396 0.12757 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 27, wtk= 0.05556, kpt= 0.5000 0.5000 0.3750 (reduced coord) -2.03710 -2.03708 -1.20392 -1.20390 -1.19363 -1.19363 -1.19112 -1.19112 -0.58603 -0.58602 -0.58226 -0.58224 -0.15823 -0.15822 -0.15093 -0.15093 -0.11262 -0.11262 -0.07615 -0.07615 -0.03943 -0.03943 -0.01965 -0.01964 0.11308 0.11344 0.12321 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 ,Min el dens= 4.5269E-03 el/bohr^3 at reduced coord. 0.5000 0.0000 0.2593 , next min= 4.5269E-03 el/bohr^3 at reduced coord. 0.0000 0.5000 0.2593 ,Max el dens= 1.3027E+00 el/bohr^3 at reduced coord. 0.9500 0.9500 0.0000 , next max= 1.3027E+00 el/bohr^3 at reduced coord. 0.0500 0.0500 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.72456770166372E+01 Hartree energy = 4.25736031790721E+01 XC energy = -2.85327196396443E+01 Ewald energy = -1.32010180988275E+02 PspCore energy = 1.53309836971062E+01 Loc. psp. energy= -7.70015845164594E+01 NL psp energy= -8.77086638769378E+01 >>>>> Internal E= -1.80102885128501E+02 -kT*entropy = 1.99293745438222E-16 >>>>>>>>> Etotal= -1.80102885128501E+02 Other information on the energy : Total energy(eV)= -4.90084885679097E+03 ; Band energy (Ha)= -2.9417298160E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.35794554E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.35794554E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.31964773E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.9577E+00 GPa] - sigma(1 1)= -3.99521318E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.99521318E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.88253715E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 8.6808915922E+00 8.6808915922E+00 5.5900366449E+00 Bohr amu 4.78800000E+01 1.59994000E+01 ecut 2.50000000E+01 Hartree etotal -1.8010288513E+02 fcart 9.7408788934E-21 -9.7408788934E-21 0.0000000000E+00 9.7408788934E-21 -9.7408788934E-21 0.0000000000E+00 -4.9483747484E-03 -4.9483747484E-03 0.0000000000E+00 4.9483747484E-03 4.9483747484E-03 0.0000000000E+00 -4.9483747484E-03 4.9483747484E-03 0.0000000000E+00 4.9483747484E-03 -4.9483747484E-03 0.0000000000E+00 ixc 11 kpt 1.66666667E-01 1.66666667E-01 1.25000000E-01 5.00000000E-01 1.66666667E-01 1.25000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 1.66666667E-01 1.66666667E-01 3.75000000E-01 5.00000000E-01 1.66666667E-01 3.75000000E-01 5.00000000E-01 5.00000000E-01 3.75000000E-01 kptrlen 2.23601466E+01 kptopt 1 kptrlatt 3 0 0 0 3 0 0 0 4 P mkmem 6 natom 6 nband 27 ngfft 40 40 27 nkpt 6 nstep 20 nsym 16 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 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 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 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 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 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 occopt 3 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 136 strten -1.3579455372E-04 -1.3579455372E-04 -1.3196477264E-04 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 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 tsmear 1.46997298E-03 Hartree typat 1 1 2 2 2 2 wtk 0.22222 0.22222 0.05556 0.22222 0.22222 0.05556 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2968650000E+00 2.2968650000E+00 1.4790600000E+00 1.4102751100E+00 1.4102751100E+00 0.0000000000E+00 -1.4102751100E+00 -1.4102751100E+00 0.0000000000E+00 3.7071401100E+00 8.8658989000E-01 1.4790600000E+00 -3.7071401100E+00 -8.8658989000E-01 -1.4790600000E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.3404457961E+00 4.3404457961E+00 2.7950183224E+00 2.6650337188E+00 2.6650337188E+00 0.0000000000E+00 -2.6650337188E+00 -2.6650337188E+00 0.0000000000E+00 7.0054795149E+00 1.6754120773E+00 2.7950183224E+00 -7.0054795149E+00 -1.6754120773E+00 -2.7950183224E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 3.0700000000E-01 3.0700000000E-01 0.0000000000E+00 -3.0700000000E-01 -3.0700000000E-01 0.0000000000E+00 8.0700000000E-01 1.9300000000E-01 5.0000000000E-01 -8.0700000000E-01 -1.9300000000E-01 -5.0000000000E-01 znucl 22.00000 8.00000 ================================================================================ - Total cpu time (s,m,h): 312.0 5.20 0.087 - Total wall clock time (s,m,h): 312.3 5.20 0.087 - 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) 168.756 54.1 168.816 54.1 17191 - nonlop(apply) 46.754 15.0 46.773 15.0 17191 - projbd 39.270 12.6 39.376 12.6 27254 - fourwf(den) 14.857 4.8 14.932 4.8 2889 - cgwf-O(npw) 13.756 4.4 13.732 4.4 -1 - nonlop(forces) 10.344 3.3 10.304 3.3 3240 - vtowfk(ssdiag) 7.160 2.3 7.148 2.3 -1 - getghc-other 2.117 0.7 2.192 0.7 -1 - fourdp 1.754 0.6 1.763 0.6 271 - 48 others 6.762 2.2 6.778 2.2 - subtotal 311.529 99.8 311.814 99.9 ================================================================================ Calculation completed. Delivered 3 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 312.0 wall= 312.3