.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/t25.in - output file -> t25.out - root for input files -> t25i - root for output files -> t25o DATASET 11 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 3 iscf = 5 ixc = 11 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 60 mkmem = 1 mpssoang= 1 mpw = 6759 mqgrid = 3001 natom = 2 nfft = 216000 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 56.685 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.105 Mbytes ; DEN or POT disk file : 1.650 Mbytes. ================================================================================ DATASET 12 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = 5 ixc = 11 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 60 mkmem = 1 mpssoang= 1 mpw = 6759 mqgrid = 3001 natom = 1 nfft = 216000 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 91.384 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.208 Mbytes ; DEN or POT disk file : 3.298 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 3.00000000E+01 Hartree ionmov11 3 ionmov12 0 istwfk 2 ixc 11 jdtset 11 12 P mkmem 1 natom11 2 natom12 1 nband11 1 nband12 1 1 ndtset 2 ngfft 60 60 60 nkpt 1 nspden11 1 nspden12 2 nsppol11 1 nsppol12 2 nstep 10 nsym11 16 nsym12 48 ntime11 10 ntime12 0 ntypat 1 occ11 2.000000 occ12 1.000000 0.000000 occopt11 1 occopt12 2 spgroup11 123 spgroup12 221 spinat12 0.00000000E+00 0.00000000E+00 1.00000000E+00 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm12 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 symrel11 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 symrel12 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 tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe11 0.00000000E+00 Hartree toldfe12 1.00000000E-06 Hartree toldff11 5.00000000E-05 toldff12 0.00000000E+00 tolmxf11 5.00000000E-04 tolmxf12 5.00000000E-05 typat11 1 1 typat12 1 xangst11 -3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart11 -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred11 -5.8333333333E-02 0.0000000000E+00 0.0000000000E+00 5.8333333333E-02 0.0000000000E+00 0.0000000000E+00 xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset=11. chkinp: Checking input parameters for consistency, jdtset=12. ================================================================================ == DATASET 11 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000 R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333 Unit cell volume ucvol= 1.7280000E+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= 60 60 60 ecut(hartree)= 30.000 => boxcut(ratio)= 2.02789 --- 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= 6759 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 13517.000 13517.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1597162412567 -1.160E+00 4.568E-05 7.122E+01 9.924E-04 9.924E-04 ETOT 2 -1.1616845102770 -1.968E-03 2.302E-10 1.910E+01 5.825E-03 6.817E-03 ETOT 3 -1.1620074960368 -3.230E-04 2.024E-06 7.546E+00 3.759E-03 1.058E-02 ETOT 4 -1.1620296074384 -2.211E-05 1.222E-08 2.030E+00 8.234E-04 9.753E-03 ETOT 5 -1.1620373348275 -7.727E-06 1.133E-08 1.377E-01 9.008E-04 8.852E-03 ETOT 6 -1.1620373438706 -9.043E-09 5.542E-12 1.523E-02 3.275E-05 8.885E-03 ETOT 7 -1.1620373446049 -7.343E-10 6.022E-13 2.271E-04 4.739E-06 8.890E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 4.739E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.33545777E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.01019875E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.01019875E-06 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= 8.88978E-03 5.13252E-03 (free atoms) -8.88978246627751E-03 0.00000000000000E+00 0.00000000000000E+00 8.88978246627751E-03 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.16203734460493E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1621341443370 -1.162E+00 3.573E-11 2.497E+01 8.716E-03 1.738E-04 ETOT 2 -1.1621357277131 -1.583E-06 3.408E-13 2.136E+00 1.349E-03 1.523E-03 ETOT 3 -1.1621357459272 -1.821E-08 1.208E-10 1.094E+00 1.611E-04 1.684E-03 ETOT 4 -1.1621357785764 -3.265E-08 1.765E-10 9.633E-02 4.001E-04 2.084E-03 ETOT 5 -1.1621357815243 -2.948E-09 2.023E-11 4.612E-03 1.800E-04 2.264E-03 ETOT 6 -1.1621357815477 -2.341E-11 1.318E-13 1.359E-04 9.247E-06 2.254E-03 ETOT 7 -1.1621357815485 -8.535E-13 6.408E-15 2.254E-07 1.959E-06 2.253E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.959E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.99910906E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.95264481E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.95264481E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.08889782466278E-01 0.00000000000000E+00 0.00000000000000E+00 7.08889782466278E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 2.25252E-03 1.30049E-03 (free atoms) -2.25251813253112E-03 0.00000000000000E+00 0.00000000000000E+00 2.25251813253112E-03 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.16213578154853E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1621426680620 -1.162E+00 4.137E-12 1.583E+01 2.803E-03 5.505E-04 ETOT 2 -1.1621428456353 -1.776E-07 5.057E-14 4.966E-01 4.090E-04 1.416E-04 ETOT 3 -1.1621428500369 -4.402E-09 3.855E-11 1.612E-02 1.180E-04 2.353E-05 ETOT 4 -1.1621428501772 -1.403E-10 8.567E-13 1.984E-03 2.505E-05 1.522E-06 ETOT 5 -1.1621428501805 -3.289E-12 2.245E-14 2.526E-05 1.021E-06 5.010E-07 At SCF step 5, forces are converged : for the second time, max diff in force= 1.021E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.84604565E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.93254143E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.93254143E-06 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.12039067386411E-01 0.00000000000000E+00 0.00000000000000E+00 7.12039067386411E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 5.00984E-07 2.89243E-07 (free atoms) -5.00984060185014E-07 0.00000000000000E+00 0.00000000000000E+00 5.00984060185014E-07 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.16214285018050E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 5.0098E-07 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2455E-14; max= 2.2455E-14 0.0000 0.0000 0.0000 1 2.24548E-14 kpt; spin; max resid(k); each band: 2.25E-14 reduced coordinates (array xred) for 2 atoms -0.059336588949 0.000000000000 0.000000000000 0.059336588949 0.000000000000 0.000000000000 rms dE/dt= 3.4709E-06; max dE/dt= 6.0118E-06; dE/dt below (all hartree) 1 0.000006011809 0.000000000000 0.000000000000 2 -0.000006011809 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.37679484766017 0.00000000000000 0.00000000000000 2 0.37679484766017 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000050098406 0.00000000000000 0.00000000000000 2 0.00000050098406 0.00000000000000 0.00000000000000 frms,max,avg= 2.8924328E-07 5.0098406E-07 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00002576163450 0.00000000000000 0.00000000000000 2 0.00002576163450 0.00000000000000 0.00000000000000 frms,max,avg= 1.4873487E-05 2.5761634E-05 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 12.000000000000 12.000000000000 12.000000000000 bohr = 6.350126529600 6.350126529600 6.350126529600 angstroms Fermi (or HOMO) energy (hartree) = -0.37396 Average Vxc (hartree)= -0.04910 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37396 ,Min el dens= 6.9043E-14 el/bohr^3 at reduced coord. 0.4333 0.5000 0.3833 , next min= 6.9043E-14 el/bohr^3 at reduced coord. 0.5667 0.5000 0.3833 ,Max el dens= 3.3007E-01 el/bohr^3 at reduced coord. 0.9500 0.0000 0.0000 , next max= 3.3007E-01 el/bohr^3 at reduced coord. 0.0500 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.10712863627770E+00 Hartree energy = 8.40228831083183E-01 XC energy = -6.83912046265288E-01 Ewald energy = 2.31835269208027E-01 PspCore energy = -1.11193990319380E-05 Loc. psp. energy= -2.65741242108509E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.16214285018050E+00 Other information on the energy : Total energy(eV)= -3.16235159401874E+01 ; Band energy (Ha)= -7.4791116448E-01 -------------------------------------------------------------------------------- rms coord change= 5.7923E-04 atom, delta coord (reduced): 1 -0.001003255616 0.000000000000 0.000000000000 2 0.001003255616 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.84604565E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.93254143E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.93254143E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3447E-01 GPa] - sigma(1 1)= 1.13154555E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.45120360E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.45120360E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000 R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333 Unit cell volume ucvol= 1.7280000E+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= 60 60 60 ecut(hartree)= 30.000 => boxcut(ratio)= 2.02789 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 6759 for ikpt= 1 P newkpt: treating 1 bands with npw= 6759 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 13517.000 13517.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.49803819049641 -4.980E-01 1.504E-02 8.034E+02 0.000E+00 0.000E+00 ETOT 2 -0.49850927579644 -4.711E-04 7.355E-08 2.138E+02 0.000E+00 0.000E+00 ETOT 3 -0.49869435918040 -1.851E-04 4.103E-06 8.568E+00 0.000E+00 0.000E+00 ETOT 4 -0.49869592606934 -1.567E-06 7.257E-09 2.136E+00 0.000E+00 0.000E+00 ETOT 5 -0.49869631165862 -3.856E-07 3.826E-09 5.982E-01 0.000E+00 0.000E+00 ETOT 6 -0.49869631857754 -6.919E-09 8.182E-12 7.802E-02 0.000E+00 0.000E+00 At SCF step 6, etot is converged : for the second time, diff in etot= 6.919E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.45110221E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.45110221E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.45110221E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 8.0610E-12; max= 8.1817E-12 0.0000 0.0000 0.0000 1 7.94028E-12 kpt; spin; max resid(k); each band: 7.94E-12 0.0000 0.0000 0.0000 2 8.18169E-12 kpt; spin; max resid(k); each band: 8.18E-12 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= 12.000000000000 12.000000000000 12.000000000000 bohr = 6.350126529600 6.350126529600 6.350126529600 angstroms Fermi (or HOMO) energy (hartree) = -0.27616 Average Vxc (hartree)= -0.01473 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) -0.27616 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) 0.01525 ,Min el dens= 7.1928E-08 el/bohr^3 at reduced coord. 0.5000 0.5000 0.3833 , next min= 7.1928E-08 el/bohr^3 at reduced coord. 0.5000 0.3833 0.5000 ,Max el dens= 2.2113E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.9774E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9833 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0167 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9833 0.9833 0.9833 , next max= 1.0000E+00 at reduced coord. 0.9667 0.9833 0.9833 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.81839714499037E-01 Hartree energy = 1.89466623220259E-01 XC energy = -3.04465272411592E-01 Ewald energy = -1.18220728311694E-01 PspCore energy = -2.77984975798450E-06 Loc. psp. energy= -7.47313875723787E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.98696318577536E-01 Other information on the energy : Total energy(eV)= -1.35702172735478E+01 ; Band energy (Ha)= -2.7615869122E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.45110221E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.45110221E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.45110221E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.2114E-02 GPa] - sigma(1 1)= 7.21139074E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.21139074E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.21139074E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 3.00000000E+01 Hartree etotal11 -1.1621428502E+00 etotal12 -4.9869631858E-01 fcart11 -5.0098406019E-07 0.0000000000E+00 0.0000000000E+00 5.0098406019E-07 0.0000000000E+00 0.0000000000E+00 fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 ionmov11 3 ionmov12 0 istwfk 2 ixc 11 jdtset 11 12 P mkmem 1 natom11 2 natom12 1 nband11 1 nband12 1 1 ndtset 2 ngfft 60 60 60 nkpt 1 nspden11 1 nspden12 2 nsppol11 1 nsppol12 2 nstep 10 nsym11 16 nsym12 48 ntime11 10 ntime12 0 ntypat 1 occ11 2.000000 occ12 1.000000 0.000000 occopt11 1 occopt12 2 spgroup11 123 spgroup12 221 spinat12 0.00000000E+00 0.00000000E+00 1.00000000E+00 strten11 3.8460456459E-06 4.9325414288E-06 4.9325414288E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 2.4511022134E-06 2.4511022134E-06 2.4511022134E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm12 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 symrel11 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 symrel12 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 tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe11 0.00000000E+00 Hartree toldfe12 1.00000000E-06 Hartree toldff11 5.00000000E-05 toldff12 0.00000000E+00 tolmxf11 5.00000000E-04 tolmxf12 5.00000000E-05 typat11 1 1 typat12 1 xangst11 -3.7679484766E-01 0.0000000000E+00 0.0000000000E+00 3.7679484766E-01 0.0000000000E+00 0.0000000000E+00 xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart11 -7.1203906739E-01 0.0000000000E+00 0.0000000000E+00 7.1203906739E-01 0.0000000000E+00 0.0000000000E+00 xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred11 -5.9336588949E-02 0.0000000000E+00 0.0000000000E+00 5.9336588949E-02 0.0000000000E+00 0.0000000000E+00 xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 40.4 0.67 0.011 - Total wall clock time (s,m,h): 40.6 0.68 0.011 - 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) - fourdp 14.060 34.8 14.048 34.6 388 - xc:pot/=fourdp 11.690 28.9 11.725 28.9 29 - fourwf(pot) 6.180 15.3 6.157 15.2 187 - forces 1.530 3.8 1.526 3.8 25 - vtorho (1) 0.470 1.2 0.443 1.1 25 - timing timab 0.470 1.2 0.475 1.2 9 - symrhg(no FFT) 0.440 1.1 0.456 1.1 37 - fourwf(den) 0.430 1.1 0.455 1.1 25 - invars2 0.400 1.0 0.396 1.0 2 - vtorho(4)-mkrho- 0.360 0.9 0.387 1.0 25 - stress 0.280 0.7 0.285 0.7 4 - setsym 0.220 0.5 0.233 0.6 2 - 54 others 0.640 1.6 0.606 1.5 - subtotal 37.170 91.9 37.192 91.6 ================================================================================ Calculation completed. .Delivered 6 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 40.4 wall= 40.6