mirror of https://github.com/abinit/abinit.git
704 lines
35 KiB
Plaintext
704 lines
35 KiB
Plaintext
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.Version 6.15.2 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu4.4 computer)
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.Copyright (C) 1998-2025 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 https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 10 Aug 2012.
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- ( at 7h19 )
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- input file -> /home/buildbot/ABINIT/testf_gcc44/trunk_6.15.2-private/tests/paral/Input/tT.in
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- output file -> tT4.out
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- root for input files -> tT.i
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- root for output files -> tT4.o
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Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 12 iscf = 7 xclevel = 1
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lmnmax = 1 lnmax = 1 mband = 20 mffmem = 1
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P mgfft = 12 mkmem = 1 mpssoang= 1 mpw = 45
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mqgrid = 3001 natom = 4 nfft = 1728 nkpt = 1
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 0 ntypat = 1 occopt = 3
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================================================================================
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P This job should need less than 1.590 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.1287592924E+00 7.1287592924E+00 7.1287592924E+00 Bohr
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amu 4.00260200E+00
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boxcutmin 1.00000000E+00
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densfor_pred 0
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dtion 5.00000000E+01
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ecut 5.00000000E+00 Hartree
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enunit 2
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fftalg 401
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ionmov 12
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istwfk 1
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kptopt 0
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mdtemp 1.00000000E+06 1.00000000E+06
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P mkmem 1
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natom 4
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nband 20
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ngfft 12 12 12
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nkpt 1
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nline 5
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npband 4
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nstep 20
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nsym 1
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ntime 2
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occopt 3
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optforces 1
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ortalg -2
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paral_kgb 1
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prtwf 0
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recnpath 100
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recnrec 50
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recptrott 10
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rectolden 1.00000000E-02
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spgroup 1
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tfkinfunc 2
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timopt -1
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toldfe 1.00000000E-20 Hartree
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tsmear 3.16682970E+00 Hartree
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typat 1 1 1 1
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useylm 1
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wfoptalg 114
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.8861884715E+00 1.8861884715E+00 0.0000000000E+00
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1.8861884715E+00 0.0000000000E+00 1.8861884715E+00
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0.0000000000E+00 1.8861884715E+00 1.8861884715E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.5643796462E+00 3.5643796462E+00 0.0000000000E+00
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3.5643796462E+00 0.0000000000E+00 3.5643796462E+00
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0.0000000000E+00 3.5643796462E+00 3.5643796462E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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znucl 2.00000
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================================================================================
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chkinp: Checking input parameters for consistency.
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=== RECURSION METHOD ===========================================================
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fine grid = 12 12 12
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================================================================================
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== DATASET 1 ==================================================================
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- nproc = 4
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Exchange-correlation functional for the present dataset will be:
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LDA: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 7.1287593 0.0000000 0.0000000 G(1)= 0.1402769 0.0000000 0.0000000
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R(2)= 0.0000000 7.1287593 0.0000000 G(2)= 0.0000000 0.1402769 0.0000000
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R(3)= 0.0000000 0.0000000 7.1287593 G(3)= 0.0000000 0.0000000 0.1402769
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Unit cell volume ucvol= 3.6227791E+02 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= 12 12 12
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ecut(hartree)= 5.000 => boxcut(ratio)= 1.67231
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc44/trunk_6.15.2-private/tests/Pspdir/PseudosHGH_pwteter/2he.2.hgh
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- pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc44/trunk_6.15.2-private/tests/Pspdir/PseudosHGH_pwteter/2he.2.hgh
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- Hartwigsen-Goedecker-Hutter psp for Hydrogen, from PRB58, 3641 (1998) paper
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- 2.00000 2.00000 991006 znucl, zion, pspdat
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3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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rloc= 0.2000000
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cc1 = -9.1120230; cc2 = 1.6983680; cc3 = 0.0000000; cc4 = 0.0000000
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rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 0.0000000
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- Local part computed in reciprocal space.
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pspatm : COMMENT -
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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= -0.00346443
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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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-1.10861917E-01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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setup2: Arith. and geom. avg. npw (full set) are 0.000 0.000
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================================================================================
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=== [ionmov=12] Isokinetic ensemble molecular dynamics
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================================================================================
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--- Iteration: (1/2) Internal Cycle: (1/1)
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--------------------------------------------------------------------------------
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---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
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iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
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ETOT 1 -8.0110343997158 -8.011E+00 0.000E+00 2.286E+01 4.509E-15 4.509E-15
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ETOT 2 -8.2709348185379 -2.599E-01 0.000E+00 9.214E-01 6.100E-15 8.336E-15
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ETOT 3 -8.3276800890830 -5.675E-02 0.000E+00 1.017E-02 8.368E-15 6.517E-15
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ETOT 4 -187.00373028268 -1.787E+02 0.000E+00 1.537E-05 6.147E-15 4.720E-15
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--------------------------------------------------------------------------------
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Components of total free energy (in Hartree) :
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Kinetic energy = -2.97966229142030E-01
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Hartree energy = 1.97507376761192E-02
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XC energy = -2.02411289954252E+00
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Ewald energy = -5.14520060060964E+00
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PspCore energy = -3.06013460762681E-04
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Loc. psp. energy= -1.18088104909081E+00
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NL psp energy= 0.00000000000000E+00
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>>>>> Internal E= -8.62871605416964E+00
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-kT*entropy = -1.78375014228515E+02
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>>>>>>>>> Etotal= -1.87003730282684E+02
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Other information on the energy :
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Total energy(eV)= -5.08863028797403E+03 ; Band energy (Ha)= -4.0755710296E+00
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--------------------------------------------------------------------------------
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 8.06959949E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 8.06959949E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 8.06959949E-03 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 20 was not enough SCF cycles to converge;
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maximum energy difference= 1.787E+02 exceeds toldfe= 1.000E-20
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---OUTPUT-----------------------------------------------------------------------
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Cartesian coordinates (xcart) [bohr]
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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3.56437964620509E+00 3.56437964620509E+00 0.00000000000000E+00
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3.56437964620509E+00 0.00000000000000E+00 3.56437964620509E+00
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0.00000000000000E+00 3.56437964620509E+00 3.56437964620509E+00
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Reduced coordinates (xred)
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00
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5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01
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0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01
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Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.71976E-15 2.10450E-15 (free atoms)
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1.58317826380764E-15 3.59945890150742E-15 1.67167802734618E-15
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1.40404105161330E-15 -5.62669286112110E-16 -1.13196053071819E-15
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-4.71975816739129E-15 -2.31412465576515E-15 -1.69817704041275E-16
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1.73253885197035E-15 -7.22664959630158E-16 -3.69899792586719E-16
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Gradient of E wrt nuclear positions in reduced coordinates (gred)
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-4.44416324859842E-15 -2.09715293565705E-14 -3.76796464625270E-14
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-3.16713718255155E-15 8.69928063712458E-15 -1.76931820391661E-14
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4.04879534047816E-14 2.11849843787804E-14 -2.45520666554650E-14
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-5.50891892938316E-15 9.83985128146179E-15 -2.31257296075018E-14
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Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
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Total energy (etotal) [Ha]= -1.87003730282684E+02
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--- Iteration: (2/2) Internal Cycle: (1/1)
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--------------------------------------------------------------------------------
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---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
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iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
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ETOT 1 -7.3903988249771 -7.390E+00 0.000E+00 4.131E+00 6.942E-01 6.942E-01
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ETOT 2 -7.3686089757631 2.179E-02 0.000E+00 8.918E-01 4.849E-03 6.991E-01
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ETOT 3 -185.40042108434 -1.780E+02 0.000E+00 2.590E-02 4.096E-03 7.032E-01
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--------------------------------------------------------------------------------
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Components of total free energy (in Hartree) :
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Kinetic energy = 2.21922471171041E-02
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Hartree energy = 5.64283135765604E-02
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XC energy = -2.03106808432332E+00
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Ewald energy = -3.68424126905121E+00
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PspCore energy = -3.06013460762681E-04
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Loc. psp. energy= -1.68164512077488E+00
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NL psp energy= 0.00000000000000E+00
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>>>>> Internal E= -7.31863992691649E+00
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-kT*entropy = -1.78081781157419E+02
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>>>>>>>>> Etotal= -1.85400421084336E+02
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Other information on the energy :
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Total energy(eV)= -5.04500202593150E+03 ; Band energy (Ha)= -4.1962380431E+00
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--------------------------------------------------------------------------------
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 1.08010824E-02 sigma(3 2)= -4.16829714E-04
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sigma(2 2)= 3.52655872E-03 sigma(3 1)= -1.43487428E-04
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sigma(3 3)= 5.37121720E-03 sigma(2 1)= 6.99304905E-05
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scprqt: WARNING -
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nstep= 20 was not enough SCF cycles to converge;
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maximum energy difference= 1.780E+02 exceeds toldfe= 1.000E-20
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---OUTPUT-----------------------------------------------------------------------
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Cartesian coordinates (xcart) [bohr]
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-8.75255673588426E-01 -1.35256271699809E+00 -1.79974125815829E-01
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3.98345282663147E+00 3.08339347397487E+00 1.13329544145991E+00
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5.41030540617536E+00 1.43393826610087E-01 3.21276328454710E+00
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-1.38974326680821E+00 5.25453470882332E+00 2.96267469221900E+00
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Reduced coordinates (xred)
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-1.22778121365423E-01 -1.89733256730682E-01 -2.52462060273859E-02
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5.58786271668978E-01 4.32528767980382E-01 1.58975130871161E-01
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7.58940677368021E-01 2.01148363590780E-02 4.50676359344557E-01
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-1.94948827671575E-01 7.37089652391223E-01 4.15594715811668E-01
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Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.03180E-01 3.09345E-01 (free atoms)
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1.88855926943874E-01 5.52570982129564E-02 -2.02065360117765E-01
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-2.56682918558593E-01 -1.54635856500697E-01 -1.26221050564338E-01
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-1.18553048608308E-01 7.03180229321711E-01 1.90000340759537E-01
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1.86380040223026E-01 -6.03801471033971E-01 1.38286069922567E-01
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Gradient of E wrt nuclear positions in reduced coordinates (gred)
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-1.37647079796147E+00 -3.85674352925144E-01 1.41251369072171E+00
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1.79966838704395E+00 1.11060199840124E+00 8.71837864216283E-01
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8.14973793076446E-01 -5.00456239458418E+00 -1.38242831764267E+00
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-1.35882079749326E+00 4.31259554683645E+00 -1.01376972886340E+00
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Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.69185E-02 2.08334E-02 (free atoms)
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-1.75051134717685E-02 -2.70512543399619E-02 -3.59948251631659E-03
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8.38146360852743E-03 -9.61972344460439E-03 2.26659088291983E-02
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3.69185151994053E-02 2.86787653220175E-03 -7.03232723315978E-03
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-2.77948653361642E-02 3.38031012523645E-02 -1.20340990797219E-02
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Kinetic energy of ions (ekin) [Ha]= 1.90008925183712E+01
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Total energy (etotal) [Ha]= -1.85400421084336E+02
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Difference of energy with previous step (new-old):
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Absolute (Ha)= 1.60331E+00
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Relative = 8.61059E-03
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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= 0.0000E+00; max= 0.0000E+00
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0.0000 0.0000 0.0000 1 0.00000E+00 kpt; spin; max resid(k); each band:
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0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
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0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
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0.00E+00 0.00E+00 0.00E+00 0.00E+00
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reduced coordinates (array xred) for 4 atoms
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-0.122778121365 -0.189733256731 -0.025246206027
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0.558786271669 0.432528767980 0.158975130871
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0.758940677368 0.020114836359 0.450676359345
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-0.194948827672 0.737089652391 0.415594715812
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rms dE/dt= 2.2054E+00; max dE/dt= 4.3126E+00; dE/dt below (all hartree)
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1 -1.376470797961 -0.385674352925 1.412513690722
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2 1.799668387044 1.110601998401 0.871837864216
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3 0.814973793076 -5.004562394584 -1.382428317643
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4 -1.358820797493 4.312595546836 -1.013769728863
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cartesian coordinates (angstrom) at end:
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1 -0.46316535415208 -0.71574536302396 -0.09523820551765
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2 2.10795244734678 1.63166155154265 0.59971411821953
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3 2.86301031245926 0.07588074489456 1.70012110677708
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4 -0.73542046258632 2.78058000965439 1.56777992358869
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cartesian forces (hartree/bohr) at end:
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1 0.18885592694387 0.05525709821296 -0.20206536011777
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2 -0.25668291855859 -0.15463585650070 -0.12622105056434
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3 -0.11855304860831 0.70318022932171 0.19000034075954
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4 0.18638004022303 -0.60380147103397 0.13828606992257
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frms,max,avg= 3.0934536E-01 7.0318023E-01 4.231E-03 -1.156E-03 3.922E-03 h/b
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cartesian forces (eV/Angstrom) at end:
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1 9.71136140953407 2.84143399612560 -10.39061771693535
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2 -13.19916525848460 -7.95169478476261 -6.49054683830837
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3 -6.09624235716727 36.15897818770404 9.77020952908112
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4 9.58404620611780 -31.04871739906703 7.11095502616261
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frms,max,avg= 1.5907177E+01 3.6158978E+01 2.176E-01 -5.944E-02 2.017E-01 e/A
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length scales= 7.128759292410 7.128759292410 7.128759292410 bohr
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= 3.772376943068 3.772376943068 3.772376943068 angstroms
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 1.2798E-01 at reduced coord. 0.8333 0.7500 0.4167
|
|
,Next maximum= 1.1547E-01 at reduced coord. 0.7500 0.0000 0.4167
|
|
, Minimum= 1.7534E-02 at reduced coord. 0.2500 0.3333 0.7500
|
|
,Next minimum= 1.7538E-02 at reduced coord. 0.2500 0.2500 0.7500
|
|
, Integrated= 8.0000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 2.21922471171041E-02
|
|
Hartree energy = 5.64283135765604E-02
|
|
XC energy = -2.03106808432332E+00
|
|
Ewald energy = -3.68424126905121E+00
|
|
PspCore energy = -3.06013460762681E-04
|
|
Loc. psp. energy= -1.68164512077488E+00
|
|
NL psp energy= 0.00000000000000E+00
|
|
>>>>> Internal E= -7.31863992691649E+00
|
|
|
|
-kT*entropy = -1.78081781157419E+02
|
|
>>>>>>>>> Etotal= -1.85400421084336E+02
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -5.04500202593150E+03 ; Band energy (Ha)= -4.1962380431E+00
|
|
--------------------------------------------------------------------------------
|
|
rms coord change= 1.4612E-01 atom, delta coord (reduced):
|
|
1 -0.122778121365 -0.189733256731 -0.025246206027
|
|
2 0.058786271669 -0.067471232020 0.158975130871
|
|
3 0.258940677368 0.020114836359 -0.049323640655
|
|
4 -0.194948827672 0.237089652391 -0.084405284188
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.08010824E-02 sigma(3 2)= -4.16829714E-04
|
|
sigma(2 2)= 3.52655872E-03 sigma(3 1)= -1.43487428E-04
|
|
sigma(3 3)= 5.37121720E-03 sigma(2 1)= 6.99304905E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.9319E+02 GPa]
|
|
- sigma(1 1)= 3.17778762E+02 sigma(3 2)= -1.22635515E+01
|
|
- sigma(2 2)= 1.03754922E+02 sigma(3 1)= -4.22154518E+00
|
|
- sigma(3 3)= 1.58026639E+02 sigma(2 1)= 2.05742572E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.1287592924E+00 7.1287592924E+00 7.1287592924E+00 Bohr
|
|
amu 4.00260200E+00
|
|
boxcutmin 1.00000000E+00
|
|
densfor_pred 0
|
|
dtion 5.00000000E+01
|
|
ecut 5.00000000E+00 Hartree
|
|
enunit 2
|
|
etotal -1.8540042108E+02
|
|
fcart 1.8885592694E-01 5.5257098213E-02 -2.0206536012E-01
|
|
-2.5668291856E-01 -1.5463585650E-01 -1.2622105056E-01
|
|
-1.1855304861E-01 7.0318022932E-01 1.9000034076E-01
|
|
1.8638004022E-01 -6.0380147103E-01 1.3828606992E-01
|
|
fftalg 401
|
|
ionmov 12
|
|
istwfk 1
|
|
kptopt 0
|
|
mdtemp 1.00000000E+06 1.00000000E+06
|
|
P mkmem 1
|
|
natom 4
|
|
nband 20
|
|
ngfft 12 12 12
|
|
nkpt 1
|
|
nline 5
|
|
npband 4
|
|
nstep 20
|
|
nsym 1
|
|
ntime 2
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 3
|
|
optforces 1
|
|
ortalg -2
|
|
paral_kgb 1
|
|
prtwf 0
|
|
recnpath 100
|
|
recnrec 50
|
|
recptrott 10
|
|
rectolden 1.00000000E-02
|
|
spgroup 1
|
|
strten 1.0801082416E-02 3.5265587161E-03 5.3712171989E-03
|
|
-4.1682971416E-04 -1.4348742850E-04 6.9930490531E-05
|
|
tfkinfunc 2
|
|
timopt -1
|
|
toldfe 1.00000000E-20 Hartree
|
|
tsmear 3.16682970E+00 Hartree
|
|
typat 1 1 1 1
|
|
useylm 1
|
|
vel -1.7505113472E-02 -2.7051254340E-02 -3.5994825163E-03
|
|
8.3814636085E-03 -9.6197234446E-03 2.2665908829E-02
|
|
3.6918515199E-02 2.8678765322E-03 -7.0323272332E-03
|
|
-2.7794865336E-02 3.3803101252E-02 -1.2034099080E-02
|
|
wfoptalg 114
|
|
xangst -4.6316535415E-01 -7.1574536302E-01 -9.5238205518E-02
|
|
2.1079524473E+00 1.6316615515E+00 5.9971411822E-01
|
|
2.8630103125E+00 7.5880744895E-02 1.7001211068E+00
|
|
-7.3542046259E-01 2.7805800097E+00 1.5677799236E+00
|
|
xcart -8.7525567359E-01 -1.3525627170E+00 -1.7997412582E-01
|
|
3.9834528266E+00 3.0833934740E+00 1.1332954415E+00
|
|
5.4103054062E+00 1.4339382661E-01 3.2127632845E+00
|
|
-1.3897432668E+00 5.2545347088E+00 2.9626746922E+00
|
|
xred -1.2277812137E-01 -1.8973325673E-01 -2.5246206027E-02
|
|
5.5878627167E-01 4.3252876798E-01 1.5897513087E-01
|
|
7.5894067737E-01 2.0114836359E-02 4.5067635934E-01
|
|
-1.9494882767E-01 7.3708965239E-01 4.1559471581E-01
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
Test the timer :
|
|
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
|
|
- CPU time = 6.9883E-07 sec, Wall time = 6.9673E-07 sec
|
|
|
|
- Total cpu time (s,m,h): 10.3 0.17 0.003
|
|
- Total wall clock time (s,m,h): 10.3 0.17 0.003
|
|
-
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the time and number of calls for node 0-
|
|
- routine cpu % wall % number of calls
|
|
- fourdp 1.131 10.9 1.134 11.0 24222
|
|
- timing timab 0.136 1.3 0.136 1.3 14
|
|
- invars2 0.117 1.1 0.117 1.1 1
|
|
- abinit(2) 0.039 0.4 0.039 0.4 1
|
|
- ewald 0.011 0.1 0.012 0.1 2
|
|
- stress 0.008 0.1 0.008 0.1 2
|
|
- ewald2 (+vdw_dftd2) 0.008 0.1 0.007 0.1 2
|
|
- pspini 0.001 0.0 0.001 0.0 1
|
|
- forces 0.001 0.0 0.001 0.0 7
|
|
- xc:pot/=fourdp 0.000 0.0 0.001 0.0 9
|
|
- kpgsph 0.000 0.0 0.000 0.0 1
|
|
- scfcv-scprqt 0.000 0.0 0.001 0.0 7
|
|
- status 0.000 0.0 0.000 0.0 94
|
|
- getghc-other 0.000 0.0 0.000 0.0 -1
|
|
- vtowfk3(contrib) 0.000 0.0 0.000 0.0 -1
|
|
- cgwf3-O(npw) 0.000 0.0 0.000 0.0 -1
|
|
- vtowfk(ssdiag) 0.000 0.0 0.000 0.0 -1
|
|
- newkpt(excl. rwwf ) 0.000 0.0 0.000 0.0 -1
|
|
- 64 others 0.000 0.0 0.000 0.0
|
|
-
|
|
- subtotal 1.452 14.1 1.456 14.1
|
|
|
|
- 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 4.613 44.6 4.562 44.1 96888
|
|
- timing timab 0.545 5.3 0.543 5.3 56
|
|
- invars2 0.461 4.5 0.460 4.5 4
|
|
- abinit(2) 0.136 1.3 0.137 1.3 4
|
|
- ewald 0.047 0.5 0.048 0.5 8
|
|
- stress 0.030 0.3 0.031 0.3 8
|
|
- ewald2 (+vdw_dftd2) 0.030 0.3 0.029 0.3 8
|
|
- xc:pot/=fourdp 0.004 0.0 0.005 0.1 36
|
|
- pspini 0.003 0.0 0.002 0.0 4
|
|
- forces 0.003 0.0 0.003 0.0 28
|
|
- scfcv-scprqt 0.002 0.0 0.004 0.0 28
|
|
- kpgsph 0.000 0.0 0.000 0.0 4
|
|
- status 0.000 0.0 0.001 0.0 373
|
|
- getghc-other 0.000 0.0 0.000 0.0 -4
|
|
- vtowfk3(contrib) 0.000 0.0 0.000 0.0 -4
|
|
- cgwf3-O(npw) 0.000 0.0 0.000 0.0 -4
|
|
- vtowfk(ssdiag) 0.000 0.0 0.000 0.0 -4
|
|
- newkpt(excl. rwwf ) 0.000 0.0 0.000 0.0 -4
|
|
- 64 others 0.000 0.0 0.000 0.0
|
|
|
|
- subtotal 5.874 56.9 5.824 56.4
|
|
|
|
Partitioning of abinit
|
|
- abinit 10.332 100.0 10.333 100.0 4
|
|
|
|
- abinit(1) 0.068 0.7 0.068 0.7 4
|
|
- abinit(2) 0.136 1.3 0.137 1.3 4
|
|
- indefo+macroin+invars2m 0.461 4.5 0.460 4.5 4
|
|
- abinit(4) 0.055 0.5 0.056 0.5 4
|
|
- abinit(5) 0.479 4.6 0.478 4.6 4
|
|
- driver 8.584 83.1 8.585 83.1 4
|
|
- abinit(6) 0.005 0.0 0.005 0.0 4
|
|
- timing timab 0.545 5.3 0.543 5.3 56
|
|
|
|
- subtotal 10.332 100.0 10.333 100.0
|
|
|
|
Partitioning of driver
|
|
- driver 8.584 83.1 8.585 83.1 4
|
|
|
|
- gstateimg 8.580 83.0 8.581 83.0 4
|
|
- driver(aft. select case) 0.003 0.0 0.003 0.0 4
|
|
|
|
- subtotal 8.584 83.1 8.585 83.1
|
|
|
|
Partitioning of gstateimg+gstate
|
|
- gstateimg 8.580 83.0 8.581 83.0 4
|
|
|
|
- gstate->kpgsph 0.009 0.1 0.009 0.1 8
|
|
- gstate(pspini) 0.003 0.0 0.002 0.0 4
|
|
- gstate(...scfcv) 8.567 82.9 8.566 82.9 4
|
|
- gstate (3) 0.001 0.0 0.002 0.0 4
|
|
|
|
- subtotal 8.580 83.0 8.581 83.0
|
|
|
|
Partitioning of scfcv_core
|
|
- scfcv 8.561 82.9 8.562 82.9 8
|
|
|
|
- scfcv(iniloop, setvtr ) 0.054 0.5 0.054 0.5 28
|
|
- scfcv(vtorho(f)) 8.452 81.8 8.452 81.8 28
|
|
- scfcv(etotfor) 0.003 0.0 0.003 0.0 56
|
|
- scfcv-scprqt 0.002 0.0 0.004 0.0 28
|
|
- scfcv(rhotov) 0.007 0.1 0.006 0.1 28
|
|
- scfcv(mix pot) 0.005 0.0 0.004 0.0 20
|
|
- scfcv(afterscfloop) 0.030 0.3 0.031 0.3 8
|
|
- scfcv :synchro 0.002 0.0 0.003 0.0 8
|
|
|
|
- subtotal 8.561 82.9 8.562 82.9
|
|
|
|
Partitioning of rhotov
|
|
- rhotov 0.007 0.1 0.006 0.1 28
|
|
|
|
- rhotov(rhohxc) 0.007 0.1 0.006 0.1 28
|
|
|
|
- subtotal 0.007 0.1 0.006 0.1
|
|
|
|
Partitioning of newvtr
|
|
- newvtr 0.005 0.0 0.004 0.0 20
|
|
|
|
- newvtr(call prcref_PMA) 0.004 0.0 0.002 0.0 20
|
|
|
|
- subtotal 0.005 0.0 0.004 0.0
|
|
|
|
Partitioning of fourdp (upwards partitioning)
|
|
- fourdp 4.613 44.6 4.562 44.1 96888
|
|
|
|
- fourdp%(other) 0.014 0.1 0.006 0.1 120
|
|
- fourdp%rec%rho 4.599 44.5 4.556 44.1 96768
|
|
|
|
- subtotal 4.613 44.6 4.562 44.1
|
|
|
|
Partitioning of afterscfloop
|
|
- afterscfloop 0.030 0.3 0.031 0.3 8
|
|
|
|
- afterscfloop(forstr) 0.030 0.3 0.031 0.3 8
|
|
|
|
- subtotal 0.030 0.3 0.031 0.3
|
|
|
|
Partitioning of forstr
|
|
- forstr 0.030 0.3 0.031 0.3 8
|
|
|
|
- forstr(stress) 0.030 0.3 0.031 0.3 8
|
|
|
|
- subtotal 0.030 0.3 0.031 0.3
|
|
|
|
Partitioning of outscfcv
|
|
- outscfcv 0.000 0.0 0.000 0.0 8
|
|
|
|
|
|
- subtotal 0.000 0.0 0.000 0.0
|
|
-
|
|
-Synchronisation (=leave_test) and MPI calls
|
|
- communic.MPI 0.054 0.5 0.058 0.6 396
|
|
-
|
|
- scfcv :synchro 0.002 0.0 0.003 0.0 8
|
|
-
|
|
- subtotal 0.002 0.0 0.003 0.0
|
|
|
|
Additional information
|
|
- timana(1) 0.000 0.0 0.000 0.0 4
|
|
- total timab 0.708 6.8 0.705 6.8 1010637
|
|
- mklocl(2) 0.003 0.0 0.003 0.0 28
|
|
- status 0.000 0.0 0.001 0.0 373
|
|
|
|
|
|
Detailed analysis of some time consuming routines
|
|
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
|
|
(sec) (msec) (microsec)
|
|
- fourwf%(pot) 0.000 0
|
|
- fourwf%(den) 0.000 0
|
|
- fourdp 4.613 96888 0.048 1728 0.028
|
|
- nonlop(apply) 0.000 0
|
|
- nonlop(forces) 0.000 0
|
|
- nonlop(forstr) 0.000 0
|
|
- projbd 0.000 0
|
|
- xc:pot/=fourdp 0.004 36 0.111 1728 0.064
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
|
|
[1] Large scale ab initio calculations based on three levels of parallelization
|
|
F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications.
|
|
This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
|
|
[2] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
Comment : the third generic paper describing the ABINIT project.
|
|
Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
|
|
The licence allows the authors to put it on the Web.
|
|
|
|
[3] A brief introduction to the ABINIT software package.
|
|
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
Z. Kristallogr. 220, 558-562 (2005).
|
|
Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
of this part are not in the list of authors of the first or third paper.
|
|
The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
the licence allows the authors to put it on the Web).
|
|
|
|
|
|
And optionally :
|
|
|
|
[4] First-principles computation of material properties : the ABINIT software project.
|
|
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
|
|
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
|
|
Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
|
|
Comment : the original paper describing the ABINIT project.
|
|
|
|
[5] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
|
|
on computers with overlapping multiply-add instructions.
|
|
S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.6 wall= 2.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 8 WARNINGs and 8 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 10.4 wall= 10.4
|