.Version 5.2.0 of ABINIT .(sequential version, prepared for a x86_64_linux_pgi computer) Copyright (C) 1998-2006 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. Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 20 Jul 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/tutorial/Input/t45.in - output file -> t45.out - root for input files -> t45i - root for output files -> t45o Symmetries : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 7 mffmem = 1 P mgfft = 36 mkmem = 6 mpssoang= 3 mpw = 300 mqgrid = 3001 natom = 3 nfft = 5184 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 2.564 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.194 Mbytes ; DEN or POT disk file : 0.042 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr amu 2.69815390E+01 ecut 6.00000000E+00 Hartree ionmov 3 kpt 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 kptrlen 1.50111818E+01 kptopt 1 kptrlatt 4 -4 0 4 4 0 0 0 1 P mkmem 6 natom 3 nband 7 ngfft 12 12 36 nkpt 6 nstep 10 nsym 16 ntime 10 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 occopt 4 rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00 spgroup 123 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 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat 1 1 1 wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 0.0000000000E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 0.0000000000E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 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)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000 R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000 R(3)= 0.0000000 0.0000000 15.0111818 G(3)= 0.0000000 0.0000000 0.0666170 Unit cell volume ucvol= 4.2281917E+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= 12 12 36 ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local 13.00000 3.00000 981214 znucl, zion, pspdat 6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well No XC core correction. 1.024700 amesh (Hamman grid) pspatm: epsatm= 1.36305739 --- l ekb(1:nproj) --> 0 1.768744 1 0.900554 pspatm: atomic psp has been read and splines computed 3.68025494E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 7 bands with npw= 286 for ikpt= 1 P newkpt: treating 7 bands with npw= 290 for ikpt= 2 P newkpt: treating 7 bands with npw= 290 for ikpt= 3 P newkpt: treating 7 bands with npw= 300 for ikpt= 4 P newkpt: treating 7 bands with npw= 298 for ikpt= 5 P newkpt: treating 7 bands with npw= 300 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 294.000 293.954 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2039492789619 -6.204E+00 6.937E-03 1.089E+02 6.877E-03 6.877E-03 ETOT 2 -6.2611155152228 -5.717E-02 2.734E-05 6.077E-01 1.016E-02 3.286E-03 ETOT 3 -6.2617548738047 -6.394E-04 1.910E-05 4.518E-01 5.558E-04 2.731E-03 ETOT 4 -6.2619544329321 -1.996E-04 1.747E-05 1.425E-02 3.374E-04 3.068E-03 ETOT 5 -6.2619665735148 -1.214E-05 4.578E-06 1.386E-02 2.691E-04 2.799E-03 ETOT 6 -6.2619721810103 -5.607E-06 3.377E-05 2.087E-03 1.078E-05 2.788E-03 ETOT 7 -6.2619731935729 -1.013E-06 6.147E-06 1.022E-04 1.059E-05 2.778E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.059E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.55697651E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.55697651E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.64570011E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.50559090000000E+00 Cartesian forces (hart/bohr); max,rms= 2.77761E-03 1.30938E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.77761236210423E-03 0.00000000000000E+00 0.00000000000000E+00 -5.87276176762981E-20 0.00000000000000E+00 0.00000000000000E+00 2.77761236210423E-03 At the end of Broyden step 0, total energy= -6.26197319357285E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2619887157261 -6.262E+00 5.459E-06 6.080E-05 1.006E-04 2.677E-03 ETOT 2 -6.2619889347692 -2.190E-07 2.899E-06 8.104E-06 1.548E-05 2.692E-03 ETOT 3 -6.2619889937068 -5.894E-08 1.796E-05 2.024E-06 1.843E-06 2.691E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 1.843E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.60804130E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.60804130E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.67248734E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -2.77761236210423E-03 3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.50836851236210E+00 Cartesian forces (hart/bohr); max,rms= 2.69065E-03 1.26839E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.69065428574336E-03 0.00000000000000E+00 0.00000000000000E+00 -5.20219401772016E-20 0.00000000000000E+00 0.00000000000000E+00 2.69065428574336E-03 At the end of Broyden step 1, total energy= -6.26198899370678E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2620105477544 -6.262E+00 7.700E-06 5.912E-04 1.342E-04 2.556E-03 ETOT 2 -6.2620109512053 -4.035E-07 3.125E-06 7.342E-05 3.488E-06 2.560E-03 ETOT 3 -6.2620109942946 -4.309E-08 2.603E-07 6.416E-06 6.524E-07 2.559E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 6.524E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.72830395E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.72830395E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.69182658E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -6.94403090526172E-03 3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.51253493090526E+00 Cartesian forces (hart/bohr); max,rms= 2.55924E-03 1.20644E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.55924203568614E-03 0.00000000000000E+00 0.00000000000000E+00 -1.53171791295153E-20 0.00000000000000E+00 0.00000000000000E+00 2.55924203568614E-03 At the end of Broyden step 2, total energy= -6.26201099429455E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2620666257007 -6.262E+00 2.741E-07 7.957E-03 4.105E-04 2.149E-03 ETOT 2 -6.2620712872063 -4.662E-06 8.236E-08 7.473E-04 2.670E-06 2.151E-03 ETOT 3 -6.2620716958067 -4.086E-07 1.607E-07 3.180E-05 4.980E-07 2.151E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 4.980E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.08683419E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.08683419E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.75686738E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -1.97783893487226E-02 3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.52536928934872E+00 Cartesian forces (hart/bohr); max,rms= 2.15095E-03 1.01397E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.15095189316881E-03 0.00000000000000E+00 0.00000000000000E+00 1.36231132350067E-20 0.00000000000000E+00 0.00000000000000E+00 2.15095189316881E-03 At the end of Broyden step 3, total energy= -6.26207169580673E+00 Ha. BROYDEN STEP NUMBER 4 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2621531679722 -6.262E+00 4.707E-07 6.619E-02 1.279E-03 8.722E-04 ETOT 2 -6.2621920786716 -3.891E-05 5.054E-09 6.710E-03 2.725E-05 8.994E-04 ETOT 3 -6.2621956742234 -3.596E-06 3.660E-08 3.212E-04 5.292E-06 8.941E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 5.292E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.15695386E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.15695386E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.95320563E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -5.98103761724950E-02 3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.56540127617250E+00 Cartesian forces (hart/bohr); max,rms= 8.94149E-04 4.21506E-04 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -8.94149338386187E-04 0.00000000000000E+00 0.00000000000000E+00 -4.02340649945793E-21 0.00000000000000E+00 0.00000000000000E+00 8.94149338386187E-04 At the end of Broyden step 4, total energy= -6.26219567422339E+00 Ha. BROYDEN STEP NUMBER 5 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -6.2622037354030 -6.262E+00 4.227E-10 3.267E-02 7.011E-04 1.931E-04 ETOT 2 -6.2622219230330 -1.819E-05 2.233E-09 2.565E-03 8.495E-06 2.016E-04 ETOT 3 -6.2622233982841 -1.475E-06 1.313E-08 6.559E-05 1.390E-06 2.002E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 1.390E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.73310830E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.73310830E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.08319890E-04 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 -8.34306342234779E-02 3.75279545000000E+00 0.00000000000000E+00 3.75279545000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.58902153422348E+00 Cartesian forces (hart/bohr); max,rms= 2.00179E-04 9.43651E-05 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 -2.00178554496218E-04 0.00000000000000E+00 0.00000000000000E+00 2.71315240917393E-21 0.00000000000000E+00 0.00000000000000E+00 2.00178554496218E-04 At the end of Broyden step 5, total energy= -6.26222339828414E+00 Ha. At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 2.0018E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.1036E-09; max= 1.3127E-08 0.0000 0.1250 0.0000 1 1.31266E-08 kpt; spin; max resid(k); each band: 1.31E-08 6.99E-09 1.11E-08 6.97E-09 5.10E-09 2.89E-10 9.20E-11 0.0000 0.3750 0.0000 1 1.00466E-08 kpt; spin; max resid(k); each band: 9.82E-09 6.96E-09 9.73E-09 9.58E-09 7.73E-11 1.00E-08 7.01E-09 0.1250 0.2500 0.0000 1 1.29499E-08 kpt; spin; max resid(k); each band: 1.29E-08 7.00E-09 1.10E-08 6.64E-10 6.91E-09 1.68E-10 5.51E-09 0.1250 0.5000 0.0000 1 1.03308E-08 kpt; spin; max resid(k); each band: 9.14E-09 1.03E-08 6.68E-09 2.02E-10 9.16E-09 1.03E-08 6.75E-09 0.2500 0.3750 0.0000 1 1.02508E-08 kpt; spin; max resid(k); each band: 9.86E-09 2.84E-10 1.01E-08 9.70E-09 3.11E-11 9.75E-10 1.03E-08 0.3750 0.5000 0.0000 1 9.77790E-09 kpt; spin; max resid(k); each band: 9.18E-09 2.90E-10 1.32E-10 7.18E-12 9.78E-09 1.77E-09 3.98E-10 reduced coordinates (array xred) for 3 atoms 0.000000000000 0.000000000000 -0.005557899127 0.500000000000 0.500000000000 0.250000000000 0.000000000000 0.000000000000 0.505557899127 rms dE/dt= 1.4165E-03; max dE/dt= 3.0049E-03; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.003004916674 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 -0.003004916674 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.04414959031365 2 1.98589382893393 0.00000000000000 1.98589382893393 3 0.00000000000000 0.00000000000000 4.01593724818152 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00020017855450 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00020017855450 frms,max,avg= 9.4365076E-05 2.0017855E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.01029359447814 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.01029359447814 frms,max,avg= 4.8524470E-03 1.0293594E-02 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.505590900000 7.505590900000 7.505590900000 bohr = 3.971787657868 3.971787657868 3.971787657868 angstroms Fermi (or HOMO) energy (hartree) = 0.18886 Average Vxc (hartree)= -0.31186 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 7, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord) -0.19333 -0.10496 -0.00935 0.16541 0.23975 0.29492 0.37413 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 1.79232 0.00020 0.00069 0.00000 kpt# 2, nband= 7, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord) -0.10850 -0.02126 0.05708 0.07319 0.14174 0.23890 0.24394 occupation numbers for kpt# 2 2.00000 2.00000 2.00010 2.00092 2.14064 0.00007 0.00147 kpt# 3, nband= 7, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord) -0.15072 -0.06294 0.03235 0.17547 0.20421 0.25941 0.27962 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 1.42270 0.30389 0.00526 0.00248 kpt# 4, nband= 7, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord) -0.02789 -0.02222 0.06088 0.06106 0.13895 0.17554 0.30629 occupation numbers for kpt# 4 2.00000 2.00000 2.00017 2.00017 2.14157 1.41995 0.00020 kpt# 5, nband= 7, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord) -0.06666 0.02002 0.09573 0.11410 0.17940 0.26566 0.27619 occupation numbers for kpt# 5 2.00000 2.00000 2.01174 2.05276 1.25481 0.00486 0.00308 kpt# 6, nband= 7, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord) 0.05278 0.05781 0.13843 0.14076 0.21891 0.22225 0.23247 occupation numbers for kpt# 6 2.00005 2.00011 2.14119 2.14158 0.05867 0.03437 0.00241 ,Min el dens= 2.5735E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.2500 , next min= 2.6699E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.7500 ,Max el dens= 3.4972E-02 el/bohr^3 at reduced coord. 0.0000 0.6667 0.4722 , next max= 3.4972E-02 el/bohr^3 at reduced coord. 0.0000 0.3333 0.4722 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.41690998706468E+00 Hartree energy = 9.25821884675475E-01 XC energy = -2.32319818120498E+00 Ewald energy = -6.44261281378972E+00 PspCore energy = 8.70408728454552E-02 Loc. psp. energy= -2.28886127977765E+00 NL psp energy= 1.36412988094128E+00 >>>>> Internal E= -6.26076964924545E+00 -kT*entropy = -1.45374903868107E-03 >>>>>>>>> Etotal= -6.26222339828414E+00 Other information on the energy : Total energy(eV)= -1.70403768715606E+02 ; Band energy (Ha)= 3.1759822650E-01 -------------------------------------------------------------------------------- rms coord change= 2.6200E-03 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 -0.005557899127 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.005557899127 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.73310830E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.73310830E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.08319890E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.1482E+00 GPa] - sigma(1 1)= 1.68673848E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.68673848E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.07108315E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr amu 2.69815390E+01 ecut 6.00000000E+00 Hartree etotal -6.2622233983E+00 fcart 0.0000000000E+00 0.0000000000E+00 -2.0017855450E-04 0.0000000000E+00 0.0000000000E+00 2.7131524092E-21 0.0000000000E+00 0.0000000000E+00 2.0017855450E-04 ionmov 3 kpt 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 kptrlen 1.50111818E+01 kptopt 1 kptrlatt 4 -4 0 4 4 0 0 0 1 P mkmem 6 natom 3 nband 7 ngfft 12 12 36 nkpt 6 nstep 10 nsym 16 ntime 10 ntypat 1 occ 2.000000 2.000000 2.000000 1.792319 0.000199 0.000690 0.000000 2.000000 2.000000 2.000096 2.000921 2.140643 0.000071 0.001472 2.000000 2.000000 2.000002 1.422702 0.303890 0.005258 0.002481 2.000000 2.000000 2.000169 2.000174 2.141572 1.419951 0.000200 2.000000 2.000000 2.011738 2.052756 1.254812 0.004857 0.003076 2.000050 2.000107 2.141194 2.141579 0.058667 0.034368 0.002413 occopt 4 rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00 spgroup 123 strten 5.7331083042E-05 5.7331083042E-05 3.0831988972E-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 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 toldff 5.00000000E-05 tolmxf 5.00000000E-04 typat 1 1 1 wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500 xangst 0.0000000000E+00 0.0000000000E+00 -4.4149590314E-02 1.9858938289E+00 0.0000000000E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 4.0159372482E+00 xcart 0.0000000000E+00 0.0000000000E+00 -8.3430634223E-02 3.7527954500E+00 0.0000000000E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5890215342E+00 xred 0.0000000000E+00 0.0000000000E+00 -5.5578991271E-03 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0555789913E-01 znucl 13.00000 ================================================================================ - Total cpu time (s,m,h): 14.4 0.24 0.004 - Total wall clock time (s,m,h): 14.4 0.24 0.004 - 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) 7.050 49.0 7.186 49.9 6721 - nonlop(apply) 1.360 9.5 1.319 9.2 6721 - projbd 1.070 7.4 1.080 7.5 10586 - fourwf(den) 0.560 3.9 0.561 3.9 902 - pspini 0.560 3.9 0.556 3.9 1 - timing timab 0.390 2.7 0.385 2.7 9 - getghc-other 0.360 2.5 0.318 2.2 -1 - vtowfk(ssdiag) 0.310 2.2 0.318 2.2 -1 - nonlop(forces) 0.300 2.1 0.241 1.7 924 - invars2 0.270 1.9 0.275 1.9 1 - ewald 0.180 1.3 0.183 1.3 6 - stress 0.170 1.2 0.175 1.2 6 - ewald2 0.170 1.2 0.160 1.1 6 - vtorho(4)-mkrho- 0.130 0.9 0.133 0.9 44 - forces 0.120 0.8 0.111 0.8 22 - nonlop(forstr) 0.100 0.7 0.087 0.6 246 - xc:pot/=fourdp 0.080 0.6 0.049 0.3 28 - abinit(2) 0.080 0.6 0.075 0.5 1 - fourdp 0.050 0.3 0.078 0.5 116 - 47 others 0.270 1.9 0.284 2.0 - subtotal 13.580 94.4 13.574 94.2 ================================================================================ Calculation completed. .Delivered 2 WARNINGs and 1 COMMENTs to log file. +Overall time at end (sec) : cpu= 14.4 wall= 14.4