.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/t11.in - output file -> t11.out - root for input files -> t11i - root for output files -> t11o 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 = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 2 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 6.023 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.208 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 istwfk 2 P mkmem 1 natom 2 nband 2 ngfft 30 30 30 nkpt 1 nstep 10 nsym 16 ntypat 1 occ 2.000000 0.000000 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 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 toldfe 1.00000000E-06 Hartree typat 1 1 xangst -3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xred -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == 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 2 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 -1.1013391225242 -1.101E+00 4.220E-04 8.396E+00 2.458E-02 2.458E-02 ETOT 2 -1.1034123727266 -2.073E-03 4.367E-09 1.668E+00 8.602E-03 3.318E-02 ETOT 3 -1.1037064870489 -2.941E-04 1.836E-05 3.207E-01 4.922E-03 3.810E-02 ETOT 4 -1.1037182046373 -1.172E-05 1.090E-07 8.675E-02 3.620E-04 3.774E-02 ETOT 5 -1.1037224013769 -4.197E-06 1.436E-07 1.829E-04 3.593E-04 3.738E-02 ETOT 6 -1.1037224209642 -1.959E-08 1.123E-09 1.445E-05 3.106E-05 3.741E-02 ETOT 7 -1.1037224213176 -3.534E-10 6.528E-12 8.113E-07 4.102E-06 3.741E-02 At SCF step 7, etot is converged : for the second time, diff in etot= 3.534E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.64325975E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.60090346E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.60090346E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.1684E-12; max= 6.5284E-12 0.0000 0.0000 0.0000 1 6.52839E-12 kpt; spin; max resid(k); each band: 5.81E-12 6.53E-12 reduced coordinates (array xred) for 2 atoms -0.070000000000 0.000000000000 0.000000000000 0.070000000000 0.000000000000 0.000000000000 rms dE/dt= 2.1596E-01; max dE/dt= 3.7405E-01; dE/dt below (all hartree) 1 0.374051523610 0.000000000000 0.000000000000 2 -0.374051523610 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.37042404756000 0.00000000000000 0.00000000000000 2 0.37042404756000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.03740515236097 0.00000000000000 0.00000000000000 2 0.03740515236097 0.00000000000000 0.00000000000000 frms,max,avg= 2.1595875E-02 3.7405152E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -1.92345014562661 0.00000000000000 0.00000000000000 2 1.92345014562661 0.00000000000000 0.00000000000000 frms,max,avg= 1.1105045E+00 1.9234501E+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) = -0.36526 Average Vxc (hartree)= -0.07416 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36526 -0.01379 ,Min el dens= 8.0711E-10 el/bohr^3 at reduced coord. 0.1000 0.5000 0.5000 , next min= 8.0711E-10 el/bohr^3 at reduced coord. 0.9000 0.5000 0.5000 ,Max el dens= 2.6907E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.5965E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.00348043182161E+00 Hartree energy = 7.18375167911126E-01 XC energy = -6.34655635899844E-01 Ewald energy = 1.51051118525614E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.34195428935456E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10372242131758E+00 Other information on the energy : Total energy(eV)= -3.00338151877438E+01 ; Band energy (Ha)= -7.3051781599E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.64325975E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.60090346E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.60090346E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.4513E-01 GPa] - sigma(1 1)= -4.83463646E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.05942224E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.05942224E+00 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 etotal -1.1037224213E+00 fcart -3.7405152361E-02 0.0000000000E+00 0.0000000000E+00 3.7405152361E-02 0.0000000000E+00 0.0000000000E+00 istwfk 2 P mkmem 1 natom 2 nband 2 ngfft 30 30 30 nkpt 1 nstep 10 nsym 16 ntypat 1 occ 2.000000 0.000000 spgroup 123 strten -1.6432597471E-05 3.6009034633E-05 3.6009034633E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -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 toldfe 1.00000000E-06 Hartree typat 1 1 xangst -3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xred -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 1.6 0.03 0.000 - Total wall clock time (s,m,h): 1.6 0.03 0.000 - 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) - timing timab 0.390 25.0 0.395 24.7 9 - fourwf(pot) 0.370 23.7 0.330 20.7 83 - invars2 0.250 16.0 0.254 15.9 1 - fourdp 0.130 8.3 0.113 7.1 24 - xc:pot/=fourdp 0.080 5.1 0.084 5.3 8 - abinit(2) 0.060 3.8 0.059 3.7 1 - vtorho (1) 0.030 1.9 0.014 0.9 7 - setsym 0.020 1.3 0.015 0.9 1 - forces 0.020 1.3 0.053 3.3 7 - fourwf(den) 0.010 0.6 0.017 1.1 7 - ewald 0.010 0.6 0.011 0.7 1 - vtowfk(ssdiag) 0.010 0.6 0.005 0.3 -1 - stress 0.010 0.6 0.017 1.1 1 - status 0.010 0.6 0.003 0.2 237 - nonlop(apply) 0.010 0.6 0.005 0.3 83 - vtorho(4)-mkrho- 0.010 0.6 0.014 0.9 7 - symrhg(no FFT) 0.000 0.0 0.010 0.6 7 - ewald2 0.000 0.0 0.008 0.5 1 - getghc-other 0.000 0.0 0.008 0.5 -1 - 47 others 0.000 0.0 0.022 1.4 - subtotal 1.420 91.0 1.437 90.0 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.6 wall= 1.6