.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/t21.in - output file -> t21.out - root for input files -> t21i - root for output files -> t21o DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 1 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 8.692 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.414 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree ionmov1 3 ionmov2 0 istwfk 2 jdtset 1 2 P mkmem 1 natom1 2 natom2 1 nband1 1 nband2 1 1 ndtset 2 ngfft 30 30 30 nkpt 1 nspden1 1 nspden2 2 nsppol1 1 nsppol2 2 nstep 10 nsym1 16 nsym2 48 ntime1 10 ntime2 0 ntypat 1 occ1 2.000000 occ2 1.000000 0.000000 occopt1 1 occopt2 2 spgroup1 123 spgroup2 221 spinat2 0.00000000E+00 0.00000000E+00 1.00000000E+00 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel1 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 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 0 1 0 symrel2 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 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 1 0 0 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 0 1 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 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 0 1 0 1 0 0 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe1 0.00000000E+00 Hartree toldfe2 1.00000000E-06 Hartree toldff1 5.00000000E-05 toldff2 0.00000000E+00 tolmxf1 5.00000000E-04 tolmxf2 5.00000000E-05 typat1 1 1 typat2 1 xangst1 -3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart1 -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred1 -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 --- 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/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1013590048942 -1.101E+00 2.790E-06 8.389E+00 2.480E-02 2.480E-02 ETOT 2 -1.1034112554203 -2.052E-03 2.690E-10 1.669E+00 8.375E-03 3.317E-02 ETOT 3 -1.1037070099332 -2.958E-04 1.459E-06 3.113E-01 4.846E-03 3.802E-02 ETOT 4 -1.1037182128810 -1.120E-05 1.272E-09 8.678E-02 2.641E-04 3.775E-02 ETOT 5 -1.1037224078938 -4.195E-06 1.213E-09 2.705E-04 3.651E-04 3.739E-02 ETOT 6 -1.1037224209826 -1.309E-08 5.193E-12 2.441E-05 1.970E-05 3.741E-02 ETOT 7 -1.1037224213208 -3.382E-10 1.104E-13 9.717E-07 3.704E-06 3.741E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 3.704E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.64327899E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.60092103E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.60092103E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.74050E-02 2.15958E-02 (free atoms) -3.74050242520949E-02 0.00000000000000E+00 0.00000000000000E+00 3.74050242520949E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.10372242132076E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1055395714619 -1.106E+00 2.496E-10 4.973E-02 2.480E-02 1.261E-02 ETOT 2 -1.1055525050172 -1.293E-05 2.187E-12 2.320E-03 3.458E-04 1.226E-02 ETOT 3 -1.1055525686503 -6.363E-08 1.312E-11 2.150E-04 2.100E-04 1.247E-02 ETOT 4 -1.1055525753659 -6.716E-09 4.784E-11 2.440E-06 1.022E-04 1.257E-02 ETOT 5 -1.1055525753991 -3.318E-11 2.427E-14 6.039E-08 6.970E-06 1.257E-02 ETOT 6 -1.1055525753998 -7.172E-13 8.343E-16 6.285E-11 1.023E-06 1.256E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.023E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.14761382E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.50016731E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.50016731E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.37405024252095E-01 0.00000000000000E+00 0.00000000000000E+00 7.37405024252095E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.25648E-02 7.25429E-03 (free atoms) -1.25647962000253E-02 0.00000000000000E+00 0.00000000000000E+00 1.25647962000253E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.10555257539981E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1058311989787 -1.106E+00 1.005E-10 1.884E-02 1.273E-02 1.647E-04 ETOT 2 -1.1058358781944 -4.679E-06 1.178E-12 3.378E-04 2.437E-04 4.084E-04 ETOT 3 -1.1058360396232 -1.614E-07 7.006E-10 7.570E-04 3.490E-05 3.735E-04 ETOT 4 -1.1058360622530 -2.263E-08 1.355E-10 2.025E-05 1.644E-04 2.090E-04 ETOT 5 -1.1058360629171 -6.641E-10 2.270E-13 9.990E-07 2.899E-05 1.801E-04 ETOT 6 -1.1058360629285 -1.138E-11 1.277E-14 6.697E-09 4.325E-06 1.844E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 4.325E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24075486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45803945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45803945E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.60914031492758E-01 0.00000000000000E+00 0.00000000000000E+00 7.60914031492758E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.84380E-04 1.06452E-04 (free atoms) 1.84380110446005E-04 0.00000000000000E+00 0.00000000000000E+00 -1.84380110446005E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.10583606292847E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.8438E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.2770E-14; max= 1.2770E-14 0.0000 0.0000 0.0000 1 1.27702E-14 kpt; spin; max resid(k); each band: 1.28E-14 reduced coordinates (array xred) for 2 atoms -0.076091403149 0.000000000000 0.000000000000 0.076091403149 0.000000000000 0.000000000000 rms dE/dt= 1.0645E-03; max dE/dt= 1.8438E-03; dE/dt below (all hartree) 1 -0.001843801104 0.000000000000 0.000000000000 2 0.001843801104 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.40265836484392 0.00000000000000 0.00000000000000 2 0.40265836484392 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00018438011045 0.00000000000000 0.00000000000000 2 -0.00018438011045 0.00000000000000 0.00000000000000 frms,max,avg= 1.0645191E-04 1.8438011E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00948120587414 0.00000000000000 0.00000000000000 2 -0.00948120587414 0.00000000000000 0.00000000000000 frms,max,avg= 5.4739768E-03 9.4812059E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.35518 Average Vxc (hartree)= -0.07655 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35518 ,Min el dens= 1.1512E-09 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 1.1512E-09 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 2.3390E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3151E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.49864371930618E-01 Hartree energy = 6.78515068350379E-01 XC energy = -6.16491499791782E-01 Ewald energy = 9.46630176138593E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.21236780671001E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10583606292847E+00 Other information on the energy : Total energy(eV)= -3.00913303023127E+01 ; Band energy (Ha)= -7.1035275526E-01 -------------------------------------------------------------------------------- rms coord change= 3.5169E-03 atom, delta coord (reduced): 1 -0.006091403149 0.000000000000 0.000000000000 2 0.006091403149 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24075486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45803945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45803945E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0942E+00 GPa] - sigma(1 1)= 1.24767299E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.01739020E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.01739020E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 752 for ikpt= 1 P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.46980757227247 -4.698E-01 5.815E-06 6.237E+00 0.000E+00 0.000E+00 ETOT 2 -0.47002217562573 -2.146E-04 7.280E-12 1.731E+00 0.000E+00 0.000E+00 ETOT 3 -0.47010476257137 -8.259E-05 6.664E-08 3.883E-03 0.000E+00 0.000E+00 ETOT 4 -0.47010522139976 -4.588E-07 4.459E-10 9.085E-04 0.000E+00 0.000E+00 ETOT 5 -0.47010531335678 -9.196E-08 2.722E-10 1.504E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 9.196E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.80364816E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.80364816E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.80364816E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1871E-10; max= 2.7224E-10 0.0000 0.0000 0.0000 1 1.65177E-10 kpt; spin; max resid(k); each band: 1.65E-10 0.0000 0.0000 0.0000 2 2.72237E-10 kpt; spin; max resid(k); each band: 2.72E-10 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= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.26424 Average Vxc (hartree)= -0.06897 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26424 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11118 ,Min el dens= 3.4468E-06 el/bohr^3 at reduced coord. 0.4667 0.4333 0.4333 , next min= 3.4468E-06 el/bohr^3 at reduced coord. 0.5333 0.4333 0.4333 ,Max el dens= 1.4054E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.2020E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9667 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9667 0.9667 0.9667 , next max= 1.0000E+00 at reduced coord. 0.9333 0.9667 0.9667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.06727147543886E-01 Hartree energy = 1.47958957352929E-01 XC energy = -2.63321808934445E-01 Ewald energy = -1.41864873974033E-01 PspCore energy = -4.80358038179721E-06 Loc. psp. energy= -6.19599931764737E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.70105313356782E-01 Other information on the energy : Total energy(eV)= -1.27922164372444E+01 ; Band energy (Ha)= -2.6423746150E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.80364816E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.80364816E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.80364816E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.3065E-01 GPa] - sigma(1 1)= 5.30651541E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.30651541E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.30651541E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree etotal1 -1.1058360629E+00 etotal2 -4.7010531336E-01 fcart1 1.8438011045E-04 0.0000000000E+00 0.0000000000E+00 -1.8438011045E-04 0.0000000000E+00 0.0000000000E+00 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ionmov1 3 ionmov2 0 istwfk 2 jdtset 1 2 P mkmem 1 natom1 2 natom2 1 nband1 1 nband2 1 1 ndtset 2 ngfft 30 30 30 nkpt 1 nspden1 1 nspden2 2 nsppol1 1 nsppol2 2 nstep 10 nsym1 16 nsym2 48 ntime1 10 ntime2 0 ntypat 1 occ1 2.000000 occ2 1.000000 0.000000 occopt1 1 occopt2 2 spgroup1 123 spgroup2 221 spinat2 0.00000000E+00 0.00000000E+00 1.00000000E+00 strten1 4.2407548607E-05 3.4580394500E-05 3.4580394500E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.8036481621E-05 1.8036481621E-05 1.8036481621E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel1 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 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 0 1 0 symrel2 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 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 1 0 0 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 0 1 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 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 0 1 0 1 0 0 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe1 0.00000000E+00 Hartree toldfe2 1.00000000E-06 Hartree toldff1 5.00000000E-05 toldff2 0.00000000E+00 tolmxf1 5.00000000E-04 tolmxf2 5.00000000E-05 typat1 1 1 typat2 1 xangst1 -4.0265836484E-01 0.0000000000E+00 0.0000000000E+00 4.0265836484E-01 0.0000000000E+00 0.0000000000E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart1 -7.6091403149E-01 0.0000000000E+00 0.0000000000E+00 7.6091403149E-01 0.0000000000E+00 0.0000000000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred1 -7.6091403149E-02 0.0000000000E+00 0.0000000000E+00 7.6091403149E-02 0.0000000000E+00 0.0000000000E+00 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 3.7 0.06 0.001 - Total wall clock time (s,m,h): 3.8 0.06 0.001 - 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) 0.850 22.7 0.826 21.8 185 - fourdp 0.440 11.8 0.471 12.4 95 - timing timab 0.410 11.0 0.421 11.1 9 - xc:pot/=fourdp 0.390 10.4 0.410 10.8 28 - invars2 0.380 10.2 0.381 10.1 2 - forces 0.170 4.5 0.186 4.9 24 - abinit(2) 0.110 2.9 0.106 2.8 1 - vtorho (1) 0.100 2.7 0.068 1.8 24 - fourwf(den) 0.090 2.4 0.059 1.6 24 - stress 0.070 1.9 0.064 1.7 4 - vtorho(4)-mkrho- 0.060 1.6 0.064 1.7 24 - ewald 0.050 1.3 0.040 1.1 4 - setsym 0.040 1.1 0.035 0.9 2 - ewald2 0.040 1.1 0.030 0.8 4 - status 0.040 1.1 0.014 0.4 869 - vtorho-kpt loop 0.020 0.5 0.018 0.5 29 - vtowfk(ssdiag) 0.010 0.3 0.019 0.5 -1 - symrhg(no FFT) 0.000 0.0 0.044 1.2 34 - 48 others 0.030 0.8 0.065 1.7 - subtotal 3.300 88.2 3.321 87.7 ================================================================================ Calculation completed. .Delivered 7 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 3.7 wall= 3.8