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.Version 5.3.3 of ABINIT
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.(sequential version, prepared for a x86_64_linux_pgi computer)
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.Copyright (C) 1998-2007 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read ~abinit/doc/users/acknowledgments.html for suggested
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acknowledgments of the ABINIT effort.
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For more information, see http://www.abinit.org .
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.Starting date : Fri 23 Feb 2007.
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- input file -> /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/tutorial/Input/t15.in
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- output file -> t15.out
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- root for input files -> t15i
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- root for output files -> t15o
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Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 7 ixc = 1
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lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1
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P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752
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mqgrid = 3001 natom = 1 nfft = 27000 nkpt = 1
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nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2
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================================================================================
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P This job should need less than 4.984 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
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================================================================================
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-outvars: echo values of preprocessed input variables --------
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acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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ecut 1.00000000E+01 Hartree
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spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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toldfe 1.00000000E-06 Hartree
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================================================================================
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chkinp: Checking input parameters for consistency.
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================================================================================
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== DATASET 1 ==================================================================
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
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R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
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R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
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Unit cell volume ucvol= 1.0000000E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/01h.pspgth
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- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.3.3/abinit-release--gonze--5.3.3/tests/Psps_for_tests/01h.pspgth
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Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
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1.00000 1.00000 960508 znucl, zion, pspdat
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2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
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rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
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rrp= 0.0000000; h1p= 0.0000000
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- Local part computed in reciprocal space.
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the projectors are not normalized,
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so that the KB energies are not consistent with
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definition in PRB44, 8503 (1991).
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However, this does not influence the results obtained hereafter.
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pspatm: epsatm= -0.00480358
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--- l ekb(1:nproj) -->
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pspatm: atomic psp has been read and splines computed
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-4.80358038E-03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 1 bands with npw= 752 for ikpt= 1
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P newkpt: treating 1 bands with npw= 752 for ikpt= 1
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setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
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================================================================================
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iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
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ETOT 1 -0.46980757227247 -4.698E-01 5.815E-06 6.237E+00 0.000E+00 0.000E+00
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ETOT 2 -0.47010402017000 -2.964E-04 1.335E-11 2.210E-02 0.000E+00 0.000E+00
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ETOT 3 -0.47010530509417 -1.285E-06 2.680E-09 1.158E-04 0.000E+00 0.000E+00
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ETOT 4 -0.47010531512814 -1.003E-08 1.170E-10 5.612E-07 0.000E+00 0.000E+00
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ETOT 5 -0.47010531520080 -7.266E-11 2.617E-12 2.968E-09 0.000E+00 0.000E+00
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At SCF step 5, etot is converged :
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for the second time, diff in etot= 7.266E-11 < toldfe= 1.000E-06
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 1.80401982E-05 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 1.80401982E-05 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 1.80401982E-05 sigma(2 1)= 0.00000000E+00
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 1.3910E-12; max= 2.6172E-12
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0.0000 0.0000 0.0000 1 1.64817E-13 kpt; spin; max resid(k); each band:
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0.0000 0.0000 0.0000 2 2.61722E-12 kpt; spin; max resid(k); each band:
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reduced coordinates (array xred) for 1 atoms
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0.000000000000 0.000000000000 0.000000000000
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rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
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1 0.000000000000 0.000000000000 0.000000000000
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cartesian coordinates (angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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cartesian forces (hartree/bohr) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
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length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
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= 5.291772108000 5.291772108000 5.291772108000 angstroms
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prteigrs : about to open file t15o_EIG
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Fermi (or HOMO) energy (hartree) = -0.26414 Average Vxc (hartree)= -0.06898
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Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
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kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
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kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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,Min el dens= 3.4519E-06 el/bohr^3 at reduced coord. 0.4667 0.4333 0.4333
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, next min= 3.4519E-06 el/bohr^3 at reduced coord. 0.5333 0.4333 0.4333
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,Max el dens= 1.4054E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
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, next max= 1.2019E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9667
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,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
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, next min= 1.0000E+00 at reduced coord. 0.0333 0.0000 0.0000
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,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9667 0.9667 0.9667
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, next max= 1.0000E+00 at reduced coord. 0.9333 0.9667 0.9667
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--------------------------------------------------------------------------------
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Components of total free energy (in Hartree) :
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Kinetic energy = 4.06716022697096E-01
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Hartree energy = 1.47955427227996E-01
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XC energy = -2.63318478719051E-01
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Ewald energy = -1.41864873974033E-01
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PspCore energy = -4.80358038179721E-06
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Loc. psp. energy= -6.19588608852431E-01
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NL psp energy= 0.00000000000000E+00
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>>>>>>>>> Etotal= -4.70105315200805E-01
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Other information on the energy :
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Total energy(eV)= -1.27922164874228E+01 ; Band energy (Ha)= -2.6414381864E-01
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--------------------------------------------------------------------------------
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 1.80401982E-05 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 1.80401982E-05 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 1.80401982E-05 sigma(2 1)= 0.00000000E+00
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-Cartesian components of stress tensor (GPa) [Pressure= -5.3076E-01 GPa]
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- sigma(1 1)= 5.30760886E-01 sigma(3 2)= 0.00000000E+00
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- sigma(2 2)= 5.30760886E-01 sigma(3 1)= 0.00000000E+00
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- sigma(3 3)= 5.30760886E-01 sigma(2 1)= 0.00000000E+00
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== END DATASET(S) ==============================================================
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================================================================================
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-outvars: echo values of variables after computation --------
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acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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diemac 1.00000000E+00
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ecut 1.00000000E+01 Hartree
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etotal -4.7010531520E-01
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fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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strten 1.8040198183E-05 1.8040198183E-05 1.8040198183E-05
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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toldfe 1.00000000E-06 Hartree
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================================================================================
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- Total cpu time (s,m,h): 2.0 0.03 0.001
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- Total wall clock time (s,m,h): 2.1 0.04 0.001
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- For major independent code sections, cpu and wall times (sec),
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- as well as % of the total time and number of calls
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- routine cpu % wall % number of calls
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- timing timab 0.440 21.5 0.475 22.4 9
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- fourwf(pot) 0.430 21.0 0.402 19.0 69
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- invars2 0.270 13.2 0.271 12.8 1
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- xc:pot/=fourdp 0.190 9.3 0.190 9.0 6
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- symrhg(no FFT) 0.170 8.3 0.172 8.1 15
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- fourdp 0.140 6.8 0.162 7.6 29
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- abinit(2) 0.060 2.9 0.071 3.3 1
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- forces 0.040 2.0 0.050 2.4 5
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- vtorho (1) 0.030 1.5 0.018 0.8 5
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- setsym 0.020 1.0 0.019 0.9 1
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- stress 0.010 0.5 0.014 0.7 1
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- vtorho(4)-mkrho- 0.010 0.5 0.021 1.0 5
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- fourwf(den) 0.000 0.0 0.014 0.7 5
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- 53 others 0.050 2.4 0.061 2.9
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- subtotal 1.860 90.7 1.940 91.5
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================================================================================
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Calculation completed.
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.Delivered 6 WARNINGs and 3 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 2.0 wall= 2.1