mirror of https://github.com/abinit/abinit.git
2341 lines
127 KiB
Plaintext
2341 lines
127 KiB
Plaintext
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.Version 6.1.2 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 : Tue 1 Jun 2010.
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- input file -> /home/franco/ABINIT-OLDCODE/6.1.2-private/tmp_gcc44/../tests/v5/Input/t04.in
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- output file -> t04.out
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- root for input files -> t04i
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- root for output files -> t04o
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DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 1 iscf = 7 xclevel = 1
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lmnmax = 1 lnmax = 1 mband = 7 mffmem = 1
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P mgfft = 24 mkmem = 1 mpssoang= 2 mpw = 258
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mqgrid = 3001 natom = 2 nfft = 13824 nkpt = 1
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 16 n1xccc = 2501 ntypat = 1 occopt = 1
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================================================================================
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P This job should need less than 4.437 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.030 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 1 iscf = 7 xclevel = 1
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lmnmax = 1 lnmax = 1 mband = 7 mffmem = 1
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P mgfft = 30 mkmem = 1 mpssoang= 2 mpw = 752
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mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 16 n1xccc = 2501 ntypat = 1 occopt = 1
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================================================================================
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P This job should need less than 8.280 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
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================================================================================
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DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 1 iscf = 7 xclevel = 1
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lmnmax = 1 lnmax = 1 mband = 7 mffmem = 1
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P mgfft = 36 mkmem = 1 mpssoang= 2 mpw = 1389
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mqgrid = 3001 natom = 2 nfft = 46656 nkpt = 1
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 16 n1xccc = 2501 ntypat = 1 occopt = 1
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================================================================================
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P This job should need less than 13.967 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.150 Mbytes ; DEN or POT disk file : 0.358 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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amu 1.59994000E+01
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diemac 2.00000000E+00
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ecut1 5.00000000E+00 Hartree
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ecut2 1.00000000E+01 Hartree
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ecut3 1.50000000E+01 Hartree
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getvel -1
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getwfk -1
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getxcart -1
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ionmov 1
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istwfk 2
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jdtset 1 2 3
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kptopt 0
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P mkmem 1
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natom 2
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nband 7
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ndtset 3
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ngfft1 24 24 24
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ngfft2 30 30 30
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ngfft3 36 36 36
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nkpt 1
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nstep 15
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nsym 16
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ntime 10
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000
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prtden 0
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spgroup 123
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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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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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toldff 5.00000000E-05
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typat 1 1
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xangst -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
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5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
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xcart -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xred -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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znucl 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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================================================================================
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== DATASET 1 ==================================================================
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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)= 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= 24 24 24
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.38430
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 7.106115 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/franco/ABINIT-OLDCODE/6.1.2-private/tmp_gcc44/../tests/Pspdir/PseudosTM_pwteter/8o.pspnc
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- pspatm: opening atomic psp file /home/franco/ABINIT-OLDCODE/6.1.2-private/tmp_gcc44/../tests/Pspdir/PseudosTM_pwteter/8o.pspnc
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- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
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8.00000 6.00000 940714 znucl, zion, pspdat
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1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
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pspatm : epsatm= 1.57752239
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--- l ekb(1:nproj) -->
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0 5.670783
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pspatm: atomic psp has been read and splines computed
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3.78605374E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 7 bands with npw= 258 for ikpt= 1 by node 0
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setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000
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================================================================================
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=== [ionmov= 1] Molecular dynamics with viscosity (vis= 0.10000E+03)
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================================================================================
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--- Iteration: ( 1/10) Internal Cycle: ( 1/ 5)
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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 -27.222990954995 -2.722E+01 1.527E-03 1.128E+03 2.347E+00 2.347E+00
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ETOT 2 -28.452254701749 -1.229E+00 3.538E-03 3.573E+02 6.608E-01 1.687E+00
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ETOT 3 -28.758590474915 -3.063E-01 5.766E-03 3.301E+01 9.459E-02 1.781E+00
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ETOT 4 -28.737400044141 2.119E-02 9.743E-05 3.514E+01 3.094E-01 1.472E+00
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ETOT 5 -28.772566899217 -3.517E-02 5.172E-05 1.696E+01 3.256E-01 1.797E+00
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ETOT 6 -28.737415846717 3.515E-02 1.358E-05 3.422E+01 3.098E-01 1.488E+00
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ETOT 7 -28.775367557957 -3.795E-02 4.603E-06 1.376E+01 3.097E-01 1.797E+00
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ETOT 8 -28.776998821985 -1.631E-03 9.495E-07 1.184E+01 1.435E-04 1.797E+00
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ETOT 9 -28.777501420307 -5.026E-04 1.068E-07 1.123E+01 9.244E-05 1.797E+00
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ETOT 10 -28.735698715072 4.180E-02 2.906E-06 3.697E+01 3.074E-01 1.490E+00
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ETOT 11 -28.778140226441 -4.244E-02 1.687E-06 1.048E+01 3.074E-01 1.797E+00
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ETOT 12 -28.737375099494 4.077E-02 2.270E-07 3.432E+01 3.097E-01 1.487E+00
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ETOT 13 -28.778481597801 -4.111E-02 5.875E-08 1.006E+01 3.095E-01 1.797E+00
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ETOT 14 -28.737215341779 4.127E-02 1.025E-07 3.458E+01 3.093E-01 1.488E+00
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ETOT 15 -28.737526909013 -3.116E-04 2.427E-08 3.411E+01 3.973E-04 1.487E+00
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.04826336E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 2.87815907E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 2.87815907E-03 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 15 was not enough SCF cycles to converge;
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maximum force difference= 3.973E-04 exceeds toldff= 5.000E-05
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---OUTPUT-----------------------------------------------------------------------
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Cartesian coordinates (xcart) [bohr]
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-1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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Reduced coordinates (xred)
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-1.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
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1.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
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Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48721E+00 8.58643E-01 (free atoms)
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-1.48721282532815E+00 -0.00000000000000E+00 -0.00000000000000E+00
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1.48721282532815E+00 -0.00000000000000E+00 -0.00000000000000E+00
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Gradient of E wrt nuclear positions in reduced coordinates (gred)
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1.48721282532815E+01 0.00000000000000E+00 0.00000000000000E+00
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-1.48721282532815E+01 0.00000000000000E+00 0.00000000000000E+00
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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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Total energy (etotal) [Ha]= -2.87375269090132E+01
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--- Iteration: ( 1/10) Internal Cycle: ( 2/ 5)
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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 -28.687021358765 -2.869E+01 5.115E-02 1.319E+02 2.994E-01 1.787E+00
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ETOT 2 -28.676365376032 1.066E-02 1.329E-03 9.558E+01 2.031E-01 1.583E+00
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ETOT 3 -28.765405902529 -8.904E-02 1.003E-03 2.718E+01 2.114E-01 1.795E+00
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ETOT 4 -28.769062640094 -3.657E-03 3.078E-06 2.249E+01 1.788E-03 1.793E+00
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ETOT 5 -28.729866776734 3.920E-02 7.505E-05 4.572E+01 2.953E-01 1.498E+00
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ETOT 6 -28.777282449798 -4.742E-02 2.281E-05 1.169E+01 3.001E-01 1.798E+00
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ETOT 7 -28.730587240281 4.670E-02 1.791E-05 4.482E+01 3.010E-01 1.497E+00
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ETOT 8 -28.737713475623 -7.126E-03 1.094E-05 3.381E+01 9.645E-03 1.487E+00
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ETOT 9 -28.737429856704 2.836E-04 1.939E-08 3.423E+01 2.420E-04 1.487E+00
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ETOT 10 -28.737373737215 5.612E-05 6.630E-09 3.429E+01 3.454E-05 1.488E+00
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ETOT 11 -28.778049719845 -4.068E-02 3.217E-07 1.063E+01 3.094E-01 1.797E+00
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ETOT 12 -28.778111960738 -6.224E-05 3.301E-09 1.050E+01 2.560E-05 1.797E+00
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ETOT 13 -28.777243007551 8.690E-04 3.426E-07 1.149E+01 1.834E-04 1.797E+00
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ETOT 14 -28.776968465149 2.745E-04 1.354E-07 1.184E+01 4.595E-05 1.797E+00
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ETOT 15 -28.777362120657 -3.937E-04 5.822E-06 1.136E+01 1.308E-05 1.797E+00
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At SCF step 15, forces are converged :
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for the second time, max diff in force= 1.308E-05 < toldff= 5.000E-05
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.95177702E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 2.42903105E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 2.42903105E-03 sigma(2 1)= 0.00000000E+00
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---OUTPUT-----------------------------------------------------------------------
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Cartesian coordinates (xcart) [bohr]
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-1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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Reduced coordinates (xred)
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-1.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
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1.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
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Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79699E+00 1.03749E+00 (free atoms)
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-1.79699158499924E+00 -0.00000000000000E+00 -0.00000000000000E+00
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1.79699158499924E+00 -0.00000000000000E+00 -0.00000000000000E+00
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Gradient of E wrt nuclear positions in reduced coordinates (gred)
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1.79699158499924E+01 0.00000000000000E+00 0.00000000000000E+00
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-1.79699158499924E+01 0.00000000000000E+00 0.00000000000000E+00
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Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.54964E-03 1.47204E-03 (free atoms)
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-2.54964272831776E-03 0.00000000000000E+00 0.00000000000000E+00
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2.54964272831776E-03 0.00000000000000E+00 0.00000000000000E+00
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Total energy (etotal) [Ha]= -2.87773621206571E+01
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--- Iteration: ( 1/10) Internal Cycle: ( 3/ 5)
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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 -28.998347238741 -2.900E+01 1.852E-02 6.713E+01 9.394E-01 8.576E-01
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ETOT 2 -29.052896722647 -5.455E-02 1.282E-04 5.352E+01 4.705E-02 8.106E-01
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ETOT 3 -29.105349753315 -5.245E-02 3.511E-04 7.280E+00 5.255E-02 8.631E-01
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ETOT 4 -29.109120700512 -3.771E-03 3.403E-06 3.372E+00 2.964E-03 8.661E-01
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ETOT 5 -29.112399830206 -3.279E-03 1.124E-06 1.337E-01 1.073E-02 8.768E-01
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ETOT 6 -29.112532395336 -1.326E-04 3.516E-07 3.334E-05 1.388E-03 8.782E-01
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ETOT 7 -28.929362990649 1.832E-01 2.355E-08 8.438E+01 2.211E-01 6.571E-01
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ETOT 8 -28.939912835952 -1.055E-02 2.749E-06 8.172E+01 8.237E-04 6.579E-01
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ETOT 9 -28.939829679101 8.316E-05 3.397E-08 8.174E+01 2.013E-04 6.577E-01
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ETOT 10 -28.939887936462 -5.826E-05 1.546E-08 8.169E+01 7.614E-05 6.578E-01
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ETOT 11 -28.939752172048 1.358E-04 1.649E-08 8.182E+01 2.450E-05 6.577E-01
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ETOT 12 -28.939644136215 1.080E-04 7.376E-09 8.197E+01 2.294E-04 6.580E-01
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ETOT 13 -28.940487156895 -8.430E-04 6.923E-08 8.082E+01 9.211E-04 6.570E-01
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ETOT 14 -28.939636460038 8.507E-04 7.132E-08 8.199E+01 8.875E-04 6.579E-01
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ETOT 15 -29.061123106123 -1.215E-01 1.015E-03 5.994E+01 1.940E-01 8.519E-01
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -2.77128680E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 1.65197776E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 1.65197776E-03 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 15 was not enough SCF cycles to converge;
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maximum force difference= 1.940E-01 exceeds toldff= 5.000E-05
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---OUTPUT-----------------------------------------------------------------------
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Cartesian coordinates (xcart) [bohr]
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-1.12748213641589E+00 0.00000000000000E+00 0.00000000000000E+00
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1.12748213641589E+00 0.00000000000000E+00 0.00000000000000E+00
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Reduced coordinates (xred)
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-1.12748213641589E-01 0.00000000000000E+00 0.00000000000000E+00
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1.12748213641589E-01 0.00000000000000E+00 0.00000000000000E+00
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Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.51894E-01 4.91841E-01 (free atoms)
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-8.51893541632868E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
8.51893541632868E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
8.51893541632868E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-8.51893541632868E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.64362E-03 1.52629E-03 (free atoms)
|
|
-2.64361539678603E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
2.64361539678603E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.90611231061234E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 4/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -28.859299067303 -2.886E+01 4.941E-06 2.122E+02 6.768E-01 1.751E-01
|
|
ETOT 2 -29.109692957580 -2.504E-01 1.288E-01 1.378E+02 1.687E-01 6.393E-03
|
|
ETOT 3 -29.232885973432 -1.232E-01 1.198E-03 1.826E+01 8.588E-02 9.228E-02
|
|
ETOT 4 -29.240528461447 -7.642E-03 2.994E-05 9.291E+00 7.039E-03 9.932E-02
|
|
ETOT 5 -29.248353842170 -7.825E-03 2.114E-06 5.736E-01 1.815E-02 1.175E-01
|
|
ETOT 6 -29.248837025017 -4.832E-04 6.194E-07 1.643E-02 3.778E-03 1.212E-01
|
|
ETOT 7 -29.248851002553 -1.398E-05 3.163E-09 6.372E-04 7.178E-04 1.220E-01
|
|
ETOT 8 -29.248851541731 -5.392E-07 6.152E-10 2.050E-05 1.337E-04 1.221E-01
|
|
ETOT 9 -29.248851559306 -1.757E-08 1.591E-10 3.751E-07 2.696E-05 1.221E-01
|
|
ETOT 10 -29.248851559632 -3.262E-10 3.428E-11 4.208E-11 3.808E-06 1.221E-01
|
|
|
|
At SCF step 10, forces are converged :
|
|
for the second time, max diff in force= 3.808E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.74439105E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.90425050E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.90425050E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.26436153967860E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.26436153967860E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.26436153967860E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.26436153967860E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22130E-01 7.05116E-02 (free atoms)
|
|
-1.22129641209040E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.22129641209040E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.22129641209040E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.22129641209040E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.01450E-03 1.16307E-03 (free atoms)
|
|
-2.01450212225831E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
2.01450212225831E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.92488515596321E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 5/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.215773746189 -2.922E+01 8.132E-08 9.118E-01 2.834E-01 4.055E-01
|
|
ETOT 2 -29.216762677472 -9.889E-04 1.927E-10 1.885E-01 4.224E-02 4.478E-01
|
|
ETOT 3 -29.217105123147 -3.424E-04 2.320E-05 1.328E-03 1.189E-02 4.359E-01
|
|
ETOT 4 -29.217106429643 -1.306E-06 4.040E-08 1.986E-05 5.108E-04 4.364E-01
|
|
ETOT 5 -29.217106436817 -7.174E-09 6.380E-10 3.534E-07 5.778E-05 4.365E-01
|
|
ETOT 6 -29.217106436888 -7.159E-11 3.782E-12 3.040E-09 1.119E-06 4.365E-01
|
|
ETOT 7 -29.217106436889 -7.248E-13 9.482E-14 1.903E-10 3.130E-07 4.365E-01
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 3.130E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.04746906E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.99767555E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.99767555E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.20668363954110E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.20668363954110E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.20668363954110E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.20668363954110E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.36456E-01 2.51988E-01 (free atoms)
|
|
-4.36455813753221E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
4.36455813753221E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
4.36455813753221E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-4.36455813753221E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.23846E-03 1.86973E-03 (free atoms)
|
|
-3.23846344023098E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
3.23846344023098E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.92171064368891E+01
|
|
|
|
--- Iteration: ( 2/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.208938869842 -2.921E+01 1.497E-05 8.854E+00 2.675E-01 1.690E-01
|
|
ETOT 2 -29.220670875702 -1.173E-02 2.704E-08 2.529E+00 1.175E-01 5.147E-02
|
|
ETOT 3 -29.225044470523 -4.374E-03 3.425E-04 4.279E-02 2.910E-02 8.057E-02
|
|
ETOT 4 -29.225074955736 -3.049E-05 7.180E-07 1.301E-03 1.524E-03 7.905E-02
|
|
ETOT 5 -29.225075358413 -4.027E-07 1.946E-08 7.031E-05 3.948E-05 7.901E-02
|
|
ETOT 6 -29.225075387513 -2.910E-08 1.920E-09 6.147E-07 1.129E-05 7.902E-02
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 1.129E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.03997751E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.77242002E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.77242002E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.49103950839790E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.49103950839790E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.47136609422548E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.47136609422548E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.90207E-02 4.56226E-02 (free atoms)
|
|
-7.90207306586399E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
7.90207306586399E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
7.90207306586399E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-7.90207306586399E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.60633E-03 1.50476E-03 (free atoms)
|
|
-2.60632555004538E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.60632555004538E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.92250753875129E+01
|
|
|
|
--- Iteration: ( 3/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.296947561540 -2.930E+01 3.276E-06 2.165E+00 1.306E-01 5.158E-02
|
|
ETOT 2 -29.299490265901 -2.543E-03 2.816E-09 4.112E-01 1.541E-02 6.699E-02
|
|
ETOT 3 -29.300064611126 -5.743E-04 5.966E-05 1.855E-02 5.706E-03 6.129E-02
|
|
ETOT 4 -29.300084494463 -1.988E-05 1.384E-06 7.183E-04 8.673E-04 6.216E-02
|
|
ETOT 5 -29.300085022796 -5.283E-07 2.358E-09 4.241E-05 1.083E-04 6.205E-02
|
|
ETOT 6 -29.300085043176 -2.038E-08 6.886E-10 3.385E-07 3.085E-06 6.204E-02
|
|
ETOT 7 -29.300085043288 -1.120E-10 5.386E-12 5.029E-09 3.323E-06 6.205E-02
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 3.323E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.91652272E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.78838227E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.78838227E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.71897283355317E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.71897283355317E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.71283331028308E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.71283331028308E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.20479E-02 3.58234E-02 (free atoms)
|
|
6.20479365072847E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-6.20479365072847E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-6.20479365072847E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
6.20479365072847E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.85555E-03 1.07130E-03 (free atoms)
|
|
-1.85555116426621E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.85555116426621E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.93000850432882E+01
|
|
|
|
--- Iteration: ( 4/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.266674762079 -2.927E+01 2.530E-07 4.856E-01 3.534E-02 2.671E-02
|
|
ETOT 2 -29.267245356854 -5.706E-04 3.851E-11 5.685E-02 1.081E-03 2.563E-02
|
|
ETOT 3 -29.267300145071 -5.479E-05 4.877E-06 1.822E-03 8.140E-04 2.482E-02
|
|
ETOT 4 -29.267302025302 -1.880E-06 3.299E-07 2.988E-04 1.933E-04 2.501E-02
|
|
ETOT 5 -29.267302303655 -2.784E-07 1.797E-08 1.673E-05 7.122E-05 2.494E-02
|
|
ETOT 6 -29.267302313657 -1.000E-08 1.458E-11 1.227E-07 8.071E-06 2.495E-02
|
|
ETOT 7 -29.267302313674 -1.690E-11 1.619E-13 1.524E-09 5.386E-07 2.495E-02
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 5.386E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.41862041E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.81983891E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.81983891E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.86662026625295E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.86662026625295E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.86156461124579E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.86156461124579E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.49474E-02 1.44034E-02 (free atoms)
|
|
2.49474029146665E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.49474029146665E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.49474029146665E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.49474029146665E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.15434E-03 6.66457E-04 (free atoms)
|
|
-1.15433723733019E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.15433723733019E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.92673023136744E+01
|
|
|
|
--- Iteration: ( 5/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.284323036868 -2.928E+01 5.214E-07 2.431E-01 1.735E-01 1.485E-01
|
|
ETOT 2 -29.284622963199 -2.999E-04 2.457E-11 2.716E-02 2.395E-03 1.509E-01
|
|
ETOT 3 -29.284650304390 -2.734E-05 1.307E-06 5.661E-04 1.702E-04 1.511E-01
|
|
ETOT 4 -29.284650815956 -5.116E-07 6.700E-08 8.364E-05 2.912E-05 1.511E-01
|
|
ETOT 5 -29.284650870215 -5.426E-08 5.249E-09 6.487E-06 4.227E-05 1.511E-01
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 4.227E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.24954122E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.82322308E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.82322308E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.96841801904256E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.96841801904256E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.96447513700563E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.96447513700563E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.51106E-01 8.72414E-02 (free atoms)
|
|
-1.51106469110186E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.51106469110186E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.51106469110186E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.51106469110186E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.87098E-04 5.69901E-04 (free atoms)
|
|
-9.87098139353285E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
9.87098139353285E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.92846508702146E+01
|
|
|
|
--- Iteration: ( 6/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.297687678049 -2.930E+01 1.070E-06 2.972E-01 2.700E-01 1.189E-01
|
|
ETOT 2 -29.298014668158 -3.270E-04 4.537E-11 3.166E-02 3.104E-03 1.158E-01
|
|
ETOT 3 -29.298047900434 -3.323E-05 1.765E-06 6.988E-04 2.787E-04 1.155E-01
|
|
ETOT 4 -29.298048769208 -8.688E-07 1.083E-07 1.081E-04 6.473E-05 1.156E-01
|
|
ETOT 5 -29.298048854638 -8.543E-08 6.268E-09 8.217E-06 6.400E-05 1.155E-01
|
|
ETOT 6 -29.298048860822 -6.184E-09 7.185E-11 6.768E-08 1.169E-05 1.155E-01
|
|
ETOT 7 -29.298048860829 -7.482E-12 2.709E-14 8.680E-10 1.773E-07 1.155E-01
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 1.773E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.97216103E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.81048979E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.81048979E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.07342476823891E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.07342476823891E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.08598610625802E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.08598610625802E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.15521E-01 6.66960E-02 (free atoms)
|
|
1.15520884572692E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.15520884572692E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.15520884572692E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.15520884572692E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.91959E-04 5.14973E-04 (free atoms)
|
|
-8.91958803896030E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
8.91958803896030E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.92980488608292E+01
|
|
|
|
--- Iteration: ( 7/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.289667690549 -2.929E+01 1.162E-09 2.366E-02 8.619E-02 2.017E-01
|
|
ETOT 2 -29.289700564055 -3.287E-05 8.802E-12 3.277E-03 4.911E-04 2.012E-01
|
|
ETOT 3 -29.289704731467 -4.167E-06 2.665E-07 6.498E-05 1.765E-04 2.010E-01
|
|
ETOT 4 -29.289704792643 -6.118E-08 8.765E-09 1.021E-05 4.894E-05 2.011E-01
|
|
ETOT 5 -29.289704803835 -1.119E-08 4.609E-10 4.966E-07 2.397E-05 2.011E-01
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 2.397E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.00420538E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.80731472E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.80731472E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.11734951493431E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.11734951493431E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.11221115899777E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.11221115899777E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.01065E-01 1.16085E-01 (free atoms)
|
|
2.01064527217116E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.01064527217116E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.01064527217116E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.01064527217116E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.38484E-05 3.68629E-05 (free atoms)
|
|
-6.38483692459778E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
6.38483692459778E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.92897048038350E+01
|
|
|
|
--- Iteration: ( 8/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.297140956384 -2.930E+01 1.398E-09 4.286E-02 7.282E-02 1.282E-01
|
|
ETOT 2 -29.297199082828 -5.813E-05 6.072E-12 5.550E-03 1.432E-03 1.268E-01
|
|
ETOT 3 -29.297207102469 -8.020E-06 1.221E-07 8.357E-05 5.387E-04 1.273E-01
|
|
ETOT 4 -29.297207192336 -8.987E-08 8.587E-09 4.828E-06 6.889E-05 1.273E-01
|
|
ETOT 5 -29.297207200513 -8.177E-09 6.513E-10 1.680E-07 8.912E-06 1.273E-01
|
|
ETOT 6 -29.297207200572 -5.958E-11 1.741E-12 2.054E-09 6.923E-07 1.273E-01
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 6.923E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.97413596E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.81006322E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.81006322E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.09397316667069E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.09397316667069E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.08945230917595E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.08945230917595E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27286E-01 7.34886E-02 (free atoms)
|
|
1.27286071055279E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.27286071055279E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.27286071055279E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.27286071055279E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.61543E-04 2.66472E-04 (free atoms)
|
|
4.61543253245668E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-4.61543253245668E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.92972072005724E+01
|
|
|
|
--- Iteration: ( 9/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.301399907464 -2.930E+01 2.703E-08 1.639E-01 1.577E-01 3.043E-02
|
|
ETOT 2 -29.301621006765 -2.211E-04 2.414E-11 1.908E-02 2.159E-03 3.259E-02
|
|
ETOT 3 -29.301648645304 -2.764E-05 3.022E-07 3.044E-04 8.650E-04 3.172E-02
|
|
ETOT 4 -29.301648970437 -3.251E-07 3.061E-08 1.782E-05 1.142E-04 3.184E-02
|
|
ETOT 5 -29.301649000883 -3.045E-08 2.605E-09 6.400E-07 1.587E-05 3.182E-02
|
|
ETOT 6 -29.301649001136 -2.534E-10 9.396E-12 7.535E-09 1.314E-06 3.182E-02
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 1.314E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.00858142E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.81599060E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.81599060E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.04346657572704E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.04346657572704E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.04104532116808E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.04104532116808E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.18212E-02 1.83720E-02 (free atoms)
|
|
-3.18211879999231E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.18211879999231E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.18211879999231E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.18211879999231E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.66565E-04 2.69371E-04 (free atoms)
|
|
4.66564690090947E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-4.66564690090947E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.93016490011362E+01
|
|
|
|
--- Iteration: (10/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -29.298715461026 -2.930E+01 1.287E-09 3.785E-02 5.881E-02 9.064E-02
|
|
ETOT 2 -29.298766945973 -5.148E-05 5.488E-12 4.330E-03 9.197E-04 9.156E-02
|
|
ETOT 3 -29.298773246840 -6.301E-06 5.885E-08 6.691E-05 3.828E-04 9.117E-02
|
|
ETOT 4 -29.298773318075 -7.123E-08 6.846E-09 3.850E-06 4.928E-05 9.122E-02
|
|
ETOT 5 -29.298773324787 -6.712E-09 5.913E-10 1.349E-07 7.154E-06 9.121E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 7.154E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.06562576E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.81858894E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.81858894E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.01534514501336E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.01534514501336E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.01817459128644E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.01817459128644E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.12143E-02 5.26626E-02 (free atoms)
|
|
-9.12143288349553E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
9.12143288349553E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
9.12143288349553E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-9.12143288349552E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.06096E-04 6.12544E-05 (free atoms)
|
|
1.06095752504065E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.06095752504065E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.92987733247872E+01
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 1.6942E-10; max= 5.9130E-10
|
|
0.0000 0.0000 0.0000 1 5.91299E-10 kpt; spin; max resid(k); each band:
|
|
5.91E-10 1.33E-12 5.91E-10 1.11E-12 1.11E-12 1.80E-13 1.80E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.201534514501 0.000000000000 0.000000000000
|
|
0.201534514501 0.000000000000 0.000000000000
|
|
rms dE/dt= 5.2663E-01; max dE/dt= 9.1214E-01; dE/dt below (all hartree)
|
|
1 0.912143288350 0.000000000000 0.000000000000
|
|
2 -0.912143288350 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -1.06647471818358 0.00000000000000 0.00000000000000
|
|
2 1.06647471818358 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.09121432883496 -0.00000000000000 -0.00000000000000
|
|
2 0.09121432883496 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.2662617E-02 9.1214329E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -4.69042898138742 -0.00000000000000 -0.00000000000000
|
|
2 4.69042898138742 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.7080204E+00 4.6904290E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file t04o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.14458 Average Vxc (hartree)= -0.14818
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 7, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-1.34533 -1.31846 -0.32036 -0.22793 -0.22793 -0.14458 -0.14458
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 4.6945E-01 at reduced coord. 0.7917 0.0000 0.0000
|
|
,Next maximum= 4.6945E-01 at reduced coord. 0.2083 0.0000 0.0000
|
|
, Minimum= 3.6470E-06 at reduced coord. 0.5000 0.4583 0.2917
|
|
,Next minimum= 3.6470E-06 at reduced coord. 0.5000 0.5417 0.2917
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 1.15761458483098E+01
|
|
Hartree energy = 1.25443235364341E+01
|
|
XC energy = -6.62776762502805E+00
|
|
Ewald energy = -9.96636290491810E+00
|
|
PspCore energy = 3.78605374103866E-02
|
|
Loc. psp. energy= -4.22584710891561E+01
|
|
NL psp energy= 5.39549837216084E+00
|
|
>>>>>>>>> Etotal= -2.92987733247872E+01
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -7.97260167567912E+02 ; Band energy (Ha)= -7.1691896338E+00
|
|
--------------------------------------------------------------------------------
|
|
rms coord change= 5.8621E-02 atom, delta coord (reduced):
|
|
1 -0.101534514501 0.000000000000 0.000000000000
|
|
2 0.101534514501 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.06562576E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.81858894E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.81858894E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.5927E+01 GPa]
|
|
- sigma(1 1)= 6.07727978E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.35047249E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.35047249E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
find_getdtset : getxcart/=0, take data from output of dataset with index 1.
|
|
|
|
find_getdtset : getvel/=0, take data from output of dataset with index 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
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/franco/ABINIT-OLDCODE/6.1.2-private/tmp_gcc44/../tests/Pspdir/PseudosTM_pwteter/8o.pspnc
|
|
- pspatm: opening atomic psp file /home/franco/ABINIT-OLDCODE/6.1.2-private/tmp_gcc44/../tests/Pspdir/PseudosTM_pwteter/8o.pspnc
|
|
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
|
|
8.00000 6.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.57752239
|
|
--- l ekb(1:nproj) -->
|
|
0 5.670783
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t04o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 258, make ikpt,npw= 1 752
|
|
|
|
setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 1] Molecular dynamics with viscosity (vis= 0.10000E+03)
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 1/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -30.862339202123 -3.086E+01 1.690E-06 2.457E+02 2.851E-02 2.851E-02
|
|
ETOT 2 -31.051882279487 -1.895E-01 1.816E-07 6.248E+01 8.754E-03 1.976E-02
|
|
ETOT 3 -31.149750876644 -9.787E-02 5.756E-05 1.463E+00 9.762E-03 2.952E-02
|
|
ETOT 4 -31.151013833610 -1.263E-03 2.975E-06 2.809E-02 9.524E-05 2.962E-02
|
|
ETOT 5 -31.151039784607 -2.595E-05 3.835E-07 4.370E-04 6.905E-06 2.962E-02
|
|
ETOT 6 -31.151040065032 -2.804E-07 5.824E-08 5.502E-05 9.977E-05 2.952E-02
|
|
ETOT 7 -31.151040102420 -3.739E-08 4.719E-09 6.103E-06 3.534E-05 2.956E-02
|
|
ETOT 8 -31.151040106457 -4.037E-09 3.602E-11 6.594E-08 2.424E-06 2.956E-02
|
|
|
|
At SCF step 8, forces are converged :
|
|
for the second time, max diff in force= 2.424E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.06365315E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.88970951E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.88970951E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.01534514501336E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.01534514501336E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.01534514501336E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.01534514501336E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.95555E-02 1.70639E-02 (free atoms)
|
|
2.95554555061923E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.95554555061923E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.95554555061923E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.95554555061923E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.06096E-04 6.12544E-05 (free atoms)
|
|
1.06095752504065E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.06095752504065E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11510401064566E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 2/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.151334341169 -3.115E+01 7.552E-10 4.826E-03 2.470E-03 2.709E-02
|
|
ETOT 2 -31.151338156016 -3.815E-06 1.693E-10 1.747E-03 6.338E-05 2.702E-02
|
|
ETOT 3 -31.151340485494 -2.329E-06 2.532E-09 3.773E-06 5.382E-05 2.708E-02
|
|
ETOT 4 -31.151340491638 -6.144E-09 1.203E-11 9.832E-08 6.822E-06 2.708E-02
|
|
ETOT 5 -31.151340491677 -3.896E-11 5.022E-12 8.244E-09 2.444E-07 2.708E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 2.444E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.06467551E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.88905850E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.88905850E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.01004035738816E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.01004035738816E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.01004035738816E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.01004035738816E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.70829E-02 1.56363E-02 (free atoms)
|
|
2.70828981306487E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.70828981306487E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.70828981306487E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.70828981306486E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.38576E-04 8.00070E-05 (free atoms)
|
|
1.38576124514765E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.38576124514765E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11513404916772E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 3/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.151426667606 -3.115E+01 7.044E-11 4.612E-04 7.375E-04 2.635E-02
|
|
ETOT 2 -31.151427032412 -3.648E-07 1.611E-11 1.672E-04 2.081E-05 2.632E-02
|
|
ETOT 3 -31.151427255001 -2.226E-07 2.549E-10 3.457E-07 1.689E-05 2.634E-02
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 1.689E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.06499554E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.88879858E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.88879858E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.00841633878762E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.00841633878762E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.00841633878762E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.00841633878762E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.63415E-02 1.52083E-02 (free atoms)
|
|
2.63415214986766E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.63415214986766E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.63415214986766E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.63415214986766E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.28769E-04 7.43447E-05 (free atoms)
|
|
1.28768871567831E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.28768871567831E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11514272550009E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 4/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.151717340289 -3.115E+01 9.665E-10 5.939E-03 2.625E-03 2.372E-02
|
|
ETOT 2 -31.151722026405 -4.686E-06 2.090E-10 2.143E-03 6.692E-05 2.365E-02
|
|
ETOT 3 -31.151724877649 -2.851E-06 3.154E-09 4.821E-06 5.944E-05 2.371E-02
|
|
ETOT 4 -31.151724885414 -7.765E-09 1.310E-11 1.172E-07 7.408E-06 2.372E-02
|
|
ETOT 5 -31.151724885458 -4.441E-11 5.372E-12 9.155E-09 2.000E-07 2.372E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 2.000E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.06671585E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.88808791E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.88808791E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.00246825785658E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.00246825785658E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.00246825785658E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.00246825785658E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.37168E-02 1.36929E-02 (free atoms)
|
|
2.37167504116491E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.37167504116491E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.37167504116491E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.37167504116491E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.52263E-04 8.79089E-05 (free atoms)
|
|
1.52262658080193E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.52262658080193E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11517248854583E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 5/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.151740964973 -3.115E+01 3.136E-12 2.065E-05 1.451E-04 2.357E-02
|
|
ETOT 2 -31.151740981225 -1.625E-08 7.016E-13 7.451E-06 4.726E-06 2.357E-02
|
|
ETOT 3 -31.151740991107 -9.882E-09 1.305E-11 1.535E-08 3.679E-06 2.357E-02
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 3.679E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.06681125E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.88803011E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.88803011E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-2.00212767163420E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.00212767163420E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-2.00212767163420E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.00212767163420E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.35706E-02 1.36085E-02 (free atoms)
|
|
2.35705920750258E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.35705920750258E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.35705920750258E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.35705920750258E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.52279E-04 8.79183E-05 (free atoms)
|
|
1.52278886854053E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.52278886854053E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11517409911067E+01
|
|
|
|
--- Iteration: ( 2/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.152345507427 -3.115E+01 7.603E-09 4.201E-02 6.291E-03 1.728E-02
|
|
ETOT 2 -31.152378370555 -3.286E-05 1.476E-09 1.491E-02 1.493E-04 1.713E-02
|
|
ETOT 3 -31.152398217217 -1.985E-05 2.128E-08 3.918E-05 1.557E-04 1.729E-02
|
|
ETOT 4 -31.152398277554 -6.034E-08 6.723E-11 6.545E-07 1.859E-05 1.730E-02
|
|
ETOT 5 -31.152398277768 -2.139E-10 2.114E-11 4.069E-08 4.101E-08 1.730E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 4.101E-08 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.07348738E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.88579647E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.88579647E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.98596248968610E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.98596248968610E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.98595450564859E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.98595450564859E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73044E-02 9.99068E-03 (free atoms)
|
|
1.73043586573417E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.73043586573417E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.73043586573417E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.73043586573417E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.66809E-04 9.63072E-05 (free atoms)
|
|
1.66808900275010E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.66808900275010E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11523982777684E+01
|
|
|
|
--- Iteration: ( 3/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.152831248294 -3.115E+01 8.157E-09 4.326E-02 4.665E-03 1.264E-02
|
|
ETOT 2 -31.152865023355 -3.378E-05 1.530E-09 1.527E-02 1.571E-04 1.248E-02
|
|
ETOT 3 -31.152885282469 -2.026E-05 2.277E-08 4.115E-05 1.639E-04 1.265E-02
|
|
ETOT 4 -31.152885344104 -6.164E-08 1.036E-10 5.763E-07 1.762E-05 1.266E-02
|
|
ETOT 5 -31.152885344267 -1.630E-10 1.256E-11 2.943E-08 3.862E-07 1.266E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 3.862E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.08319798E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.88330637E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.88330637E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.96947237445057E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.96947237445057E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.96951850551640E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.96951850551640E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.26639E-02 7.31148E-03 (free atoms)
|
|
1.26638562514285E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.26638562514285E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.26638562514285E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.26638562514285E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.60927E-04 9.29112E-05 (free atoms)
|
|
1.60926839624081E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.60926839624081E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11528853442674E+01
|
|
|
|
--- Iteration: ( 4/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.153186468722 -3.115E+01 7.374E-09 3.811E-02 2.327E-03 1.034E-02
|
|
ETOT 2 -31.153216195657 -2.973E-05 1.357E-09 1.340E-02 1.631E-04 1.017E-02
|
|
ETOT 3 -31.153233921064 -1.773E-05 2.091E-08 3.645E-05 1.628E-04 1.034E-02
|
|
ETOT 4 -31.153233974358 -5.329E-08 1.273E-10 4.433E-07 1.522E-05 1.035E-02
|
|
ETOT 5 -31.153233974461 -1.024E-10 5.311E-12 1.951E-08 6.159E-07 1.035E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 6.159E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.09457453E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.88082822E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.88082822E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.95406524270276E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.95406524270276E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.95413133295355E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.95413133295355E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.03525E-02 5.97701E-03 (free atoms)
|
|
1.03524777956035E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.03524777956035E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.03524777956035E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.03524777956035E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.46799E-04 8.47545E-05 (free atoms)
|
|
1.46799140002012E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.46799140002012E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11532339744608E+01
|
|
|
|
--- Iteration: ( 5/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.153477907594 -3.115E+01 6.248E-09 3.179E-02 1.068E-04 1.025E-02
|
|
ETOT 2 -31.153502687900 -2.478E-05 1.139E-09 1.115E-02 1.700E-04 1.008E-02
|
|
ETOT 3 -31.153517389677 -1.470E-05 1.816E-08 3.034E-05 1.589E-04 1.023E-02
|
|
ETOT 4 -31.153517433106 -4.343E-08 1.397E-10 3.298E-07 1.266E-05 1.025E-02
|
|
ETOT 5 -31.153517433168 -6.277E-11 1.544E-12 1.417E-08 6.369E-07 1.025E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 6.369E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.10636331E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.87848806E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.87848806E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.94008185891463E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.94008185891463E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.94014447502472E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.94014447502472E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.02478E-02 5.91656E-03 (free atoms)
|
|
1.02477891305304E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.02477891305304E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.02477891305304E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.02477891305304E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.33556E-04 7.71086E-05 (free atoms)
|
|
1.33555962710580E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.33555962710580E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11535174331683E+01
|
|
|
|
--- Iteration: ( 6/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.153767721603 -3.115E+01 5.481E-09 2.752E-02 1.769E-03 1.202E-02
|
|
ETOT 2 -31.153789181665 -2.146E-05 9.919E-10 9.647E-03 1.817E-04 1.183E-02
|
|
ETOT 3 -31.153801858057 -1.268E-05 1.628E-08 2.607E-05 1.587E-04 1.199E-02
|
|
ETOT 4 -31.153801894615 -3.656E-08 1.536E-10 2.596E-07 1.066E-05 1.200E-02
|
|
ETOT 5 -31.153801894656 -4.018E-11 1.606E-13 1.204E-08 7.722E-07 1.201E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 7.722E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.11806067E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.87627535E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.87627535E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.92713084979593E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.92713084979593E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.92718368507256E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.92718368507256E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20051E-02 6.93115E-03 (free atoms)
|
|
1.20050983661181E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.20050983661181E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.20050983661181E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.20050983661181E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.26814E-04 7.32160E-05 (free atoms)
|
|
1.26813825566995E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.26813825566995E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11538018946556E+01
|
|
|
|
--- Iteration: ( 7/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.154115949809 -3.115E+01 5.408E-09 2.674E-02 3.563E-03 1.557E-02
|
|
ETOT 2 -31.154136809427 -2.086E-05 9.692E-10 9.365E-03 2.054E-04 1.536E-02
|
|
ETOT 3 -31.154149080722 -1.227E-05 1.628E-08 2.514E-05 1.685E-04 1.553E-02
|
|
ETOT 4 -31.154149115221 -3.450E-08 1.869E-10 2.324E-07 9.405E-06 1.554E-02
|
|
ETOT 5 -31.154149115250 -2.828E-11 2.169E-13 1.288E-08 9.088E-07 1.554E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 9.088E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.12983781E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.87408636E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.87408636E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.91438937197437E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.91438937197437E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.91443986672806E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.91443986672806E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55419E-02 8.97313E-03 (free atoms)
|
|
1.55419218080226E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.55419218080226E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.55419218080226E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.55419218080226E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.29855E-04 7.49718E-05 (free atoms)
|
|
1.29854927360827E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.29854927360827E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11541491152497E+01
|
|
|
|
--- Iteration: ( 8/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.154609031509 -3.115E+01 6.320E-09 3.063E-02 5.816E-03 2.136E-02
|
|
ETOT 2 -31.154632927642 -2.390E-05 1.117E-09 1.071E-02 2.529E-04 2.111E-02
|
|
ETOT 3 -31.154646925719 -1.400E-05 1.906E-08 2.879E-05 1.958E-04 2.130E-02
|
|
ETOT 4 -31.154646964274 -3.856E-08 2.707E-10 2.483E-07 8.800E-06 2.131E-02
|
|
ETOT 5 -31.154646964299 -2.510E-11 1.634E-12 1.725E-08 9.346E-07 2.131E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 9.346E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.14222837E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.87176084E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.87176084E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.90074238596119E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.90074238596119E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.90080572309593E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.90080572309593E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.13108E-02 1.23038E-02 (free atoms)
|
|
2.13108450786635E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.13108450786635E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.13108450786635E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
2.13108450786635E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.45544E-04 8.40300E-05 (free atoms)
|
|
1.45544290284011E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.45544290284011E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11546469642992E+01
|
|
|
|
--- Iteration: ( 9/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.155417474766 -3.116E+01 8.881E-09 4.191E-02 9.343E-03 3.065E-02
|
|
ETOT 2 -31.155450157963 -3.268E-05 1.537E-09 1.462E-02 3.447E-04 3.031E-02
|
|
ETOT 3 -31.155469210936 -1.905E-05 2.652E-08 3.998E-05 2.526E-04 3.056E-02
|
|
ETOT 4 -31.155469262928 -5.199E-08 4.823E-10 3.240E-07 8.506E-06 3.057E-02
|
|
ETOT 5 -31.155469262970 -4.150E-11 7.304E-12 2.795E-08 8.798E-07 3.057E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 8.798E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.15576250E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.86910052E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.86910052E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.88472396710664E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.88472396710664E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.88482303260779E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.88482303260779E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.05710E-02 1.76502E-02 (free atoms)
|
|
3.05709917687587E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-3.05709917687587E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-3.05709917687587E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
3.05709917687587E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.78401E-04 1.03000E-04 (free atoms)
|
|
1.78400970778325E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.78400970778325E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11554692629697E+01
|
|
|
|
--- Iteration: (10/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -31.156934828195 -3.116E+01 1.484E-08 6.771E-02 1.546E-02 4.604E-02
|
|
ETOT 2 -31.156987545479 -5.272E-05 2.495E-09 2.351E-02 5.232E-04 4.551E-02
|
|
ETOT 3 -31.157018093631 -3.055E-05 4.332E-08 6.719E-05 3.633E-04 4.588E-02
|
|
ETOT 4 -31.157018177784 -8.415E-08 1.067E-09 5.311E-07 7.538E-06 4.588E-02
|
|
ETOT 5 -31.157018177906 -1.221E-10 2.955E-11 5.329E-08 7.898E-07 4.588E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 7.898E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.17029088E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.86588631E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.86588631E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.86423293145565E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.86423293145565E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.86440467176937E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.86440467176937E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.58835E-02 2.64909E-02 (free atoms)
|
|
4.58835360990015E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-4.58835360990015E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-4.58835360990015E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
4.58835360990015E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.37144E-04 1.36915E-04 (free atoms)
|
|
2.37143906672455E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.37143906672455E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.11570181779065E+01
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 8.7287E-12; max= 2.9550E-11
|
|
0.0000 0.0000 0.0000 1 2.95502E-11 kpt; spin; max resid(k); each band:
|
|
2.95E-11 1.95E-12 2.96E-11 2.54E-14 2.54E-14 3.61E-14 3.61E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.186423293146 0.000000000000 0.000000000000
|
|
0.186423293146 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.6491E-01; max dE/dt= 4.5884E-01; dE/dt below (all hartree)
|
|
1 -0.458835360990 0.000000000000 0.000000000000
|
|
2 0.458835360990 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.98650957882925 0.00000000000000 0.00000000000000
|
|
2 0.98650957882925 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.04588353609900 -0.00000000000000 -0.00000000000000
|
|
2 -0.04588353609900 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.6490872E-02 4.5883536E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 2.35942609276558 -0.00000000000000 -0.00000000000000
|
|
2 -2.35942609276558 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.3622153E+00 2.3594261E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file t04o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.21090 Average Vxc (hartree)= -0.13025
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 7, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-1.06574 -1.01215 -0.34010 -0.27877 -0.27877 -0.21090 -0.21090
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 6.3479E-01 at reduced coord. 0.8000 0.9667 0.9667
|
|
,Next maximum= 6.3479E-01 at reduced coord. 0.2000 0.9667 0.9667
|
|
, Minimum= 3.1699E-07 at reduced coord. 0.4333 0.5000 0.5000
|
|
,Next minimum= 3.1699E-07 at reduced coord. 0.5667 0.5000 0.5000
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 1.56920514083883E+01
|
|
Hartree energy = 1.59276241925811E+01
|
|
XC energy = -7.28852204648587E+00
|
|
Ewald energy = -9.49912476732434E+00
|
|
PspCore energy = 3.78605374103866E-02
|
|
Loc. psp. energy= -5.14846973330064E+01
|
|
NL psp energy= 5.45778983053039E+00
|
|
>>>>>>>>> Etotal= -3.11570181779065E+01
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -8.47825581572011E+02 ; Band energy (Ha)= -6.3728885350E+00
|
|
--------------------------------------------------------------------------------
|
|
rms coord change= 8.7245E-03 atom, delta coord (reduced):
|
|
1 0.015111221356 0.000000000000 0.000000000000
|
|
2 -0.015111221356 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.17029088E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.86588631E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.86588631E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.7882E+01 GPa]
|
|
- sigma(1 1)= 6.38521513E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.48962612E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.48962612E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
find_getdtset : getxcart/=0, take data from output of dataset with index 2.
|
|
|
|
find_getdtset : getvel/=0, take data from output of dataset with index 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
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= 36 36 36
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/franco/ABINIT-OLDCODE/6.1.2-private/tmp_gcc44/../tests/Pspdir/PseudosTM_pwteter/8o.pspnc
|
|
- pspatm: opening atomic psp file /home/franco/ABINIT-OLDCODE/6.1.2-private/tmp_gcc44/../tests/Pspdir/PseudosTM_pwteter/8o.pspnc
|
|
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
|
|
8.00000 6.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.57752239
|
|
--- l ekb(1:nproj) -->
|
|
0 5.670783
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t04o_DS2_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 752, make ikpt,npw= 1 1389
|
|
|
|
setup2: Arith. and geom. avg. npw (full set) are 2777.000 2777.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 1] Molecular dynamics with viscosity (vis= 0.10000E+03)
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 1/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.091458621909 -3.209E+01 1.390E-07 8.706E+01 1.666E-01 1.666E-01
|
|
ETOT 2 -32.127140741564 -3.568E-02 5.712E-07 3.839E+01 3.159E-02 1.350E-01
|
|
ETOT 3 -32.166179518375 -3.904E-02 1.682E-05 3.307E-01 1.598E-02 1.510E-01
|
|
ETOT 4 -32.166371224147 -1.917E-04 7.691E-07 1.115E-02 1.685E-04 1.508E-01
|
|
ETOT 5 -32.166378108208 -6.884E-06 2.270E-08 1.510E-04 1.189E-04 1.507E-01
|
|
ETOT 6 -32.166378167710 -5.950E-08 7.329E-09 1.215E-05 4.690E-05 1.506E-01
|
|
ETOT 7 -32.166378175933 -8.224E-09 8.301E-10 1.732E-07 1.404E-05 1.507E-01
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 1.404E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.72147083E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.38576057E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.38576057E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.86423293145565E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.86423293145565E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.86423293145565E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.86423293145565E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.50654E-01 8.69801E-02 (free atoms)
|
|
1.50654031780567E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.50654031780567E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.50654031780567E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.50654031780567E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.37144E-04 1.36915E-04 (free atoms)
|
|
2.37143906672455E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-2.37143906672455E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.21663781759333E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 2/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.169936655379 -3.217E+01 8.586E-08 4.006E-02 1.935E-03 1.526E-01
|
|
ETOT 2 -32.169954631049 -1.798E-05 3.063E-09 2.005E-02 4.708E-04 1.521E-01
|
|
ETOT 3 -32.169973511908 -1.888E-05 1.327E-08 2.931E-05 3.228E-04 1.524E-01
|
|
ETOT 4 -32.169973544013 -3.211E-08 3.527E-10 5.462E-07 1.107E-05 1.525E-01
|
|
ETOT 5 -32.169973544133 -1.198E-10 1.751E-11 7.838E-08 2.924E-07 1.525E-01
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 2.924E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.71869972E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.38622205E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.38622205E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.85237573612203E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.85237573612203E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.85237573612203E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.85237573612203E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52452E-01 8.80179E-02 (free atoms)
|
|
1.52451508391537E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.52451508391537E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.52451508391537E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.52451508391537E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.54766E-04 2.62559E-04 (free atoms)
|
|
4.54766245175643E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-4.54766245175643E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.21699735441332E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 3/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.173272316635 -3.217E+01 7.109E-08 3.383E-02 1.149E-03 1.536E-01
|
|
ETOT 2 -32.173287552255 -1.524E-05 2.309E-09 1.688E-02 4.315E-04 1.532E-01
|
|
ETOT 3 -32.173303446651 -1.589E-05 1.084E-08 2.482E-05 2.963E-04 1.535E-01
|
|
ETOT 4 -32.173303473064 -2.641E-08 2.510E-10 4.128E-07 1.007E-05 1.535E-01
|
|
ETOT 5 -32.173303473140 -7.520E-11 7.842E-12 5.361E-08 2.431E-07 1.535E-01
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 2.431E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.71580338E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.38672073E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.38672073E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.84149461919687E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.84149461919687E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.84149461919687E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.84149461919687E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.53475E-01 8.86089E-02 (free atoms)
|
|
1.53475107277056E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.53475107277056E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.53475107277056E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.53475107277056E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.20539E-04 2.42798E-04 (free atoms)
|
|
4.20539134401028E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-4.20539134401028E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.21733034731397E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 4/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.179152696841 -3.218E+01 2.191E-07 1.006E-01 5.003E-04 1.540E-01
|
|
ETOT 2 -32.179198042476 -4.535E-05 3.437E-09 4.943E-02 6.943E-04 1.533E-01
|
|
ETOT 3 -32.179244721541 -4.668E-05 2.655E-08 8.948E-05 5.028E-04 1.538E-01
|
|
ETOT 4 -32.179244807904 -8.636E-08 7.294E-10 1.172E-06 1.420E-05 1.538E-01
|
|
ETOT 5 -32.179244808044 -1.394E-10 2.083E-11 1.176E-07 1.341E-06 1.538E-01
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 1.341E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.70997923E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.38777408E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.38777408E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.82217901801555E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.82217901801555E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.82217901801555E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.82217901801555E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.53799E-01 8.87961E-02 (free atoms)
|
|
1.53799420316891E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.53799420316891E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.53799420316891E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.53799420316891E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.19180E-04 3.57484E-04 (free atoms)
|
|
6.19179660814353E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-6.19179660814353E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.21792448080438E+01
|
|
|
|
--- Iteration: ( 1/10) Internal Cycle: ( 5/ 5)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.179673297752 -3.218E+01 1.137E-09 5.846E-04 3.347E-05 1.538E-01
|
|
ETOT 2 -32.179673564163 -2.664E-07 3.154E-11 2.913E-04 5.618E-05 1.537E-01
|
|
ETOT 3 -32.179673838224 -2.741E-07 1.771E-10 3.922E-07 3.823E-05 1.537E-01
|
|
ETOT 4 -32.179673838623 -3.989E-10 3.499E-12 6.069E-09 1.399E-06 1.537E-01
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 1.399E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.70952069E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.38784516E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.38784516E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.82078402601165E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.82078402601165E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.82078402601165E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.82078402601165E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.53749E-01 8.87673E-02 (free atoms)
|
|
1.53749394021883E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.53749394021883E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.53749394021883E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.53749394021883E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.11800E-04 3.53223E-04 (free atoms)
|
|
6.11799891556410E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-6.11799891556410E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.21796738386230E+01
|
|
|
|
--- Iteration: ( 2/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.201103450568 -3.220E+01 3.120E-06 1.044E+00 1.612E-02 1.376E-01
|
|
ETOT 2 -32.201563542955 -4.601E-04 8.747E-09 4.542E-01 6.874E-04 1.369E-01
|
|
ETOT 3 -32.202000901240 -4.374E-04 3.883E-07 2.743E-03 1.277E-03 1.382E-01
|
|
ETOT 4 -32.202002989760 -2.089E-06 3.862E-08 1.055E-04 3.161E-05 1.382E-01
|
|
ETOT 5 -32.202003045724 -5.596E-08 7.226E-09 3.579E-06 1.246E-05 1.382E-01
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 1.246E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.68424926E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.39265882E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.39265882E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.74582115162392E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.74582115162392E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.74529221198535E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.74529221198535E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38204E-01 7.97922E-02 (free atoms)
|
|
1.38204094960113E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.38204094960113E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.38204094960113E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.38204094960113E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.62477E-04 4.97952E-04 (free atoms)
|
|
8.62477433439941E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-8.62477433439941E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.22020030457236E+01
|
|
|
|
--- Iteration: ( 3/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.223334801634 -3.222E+01 4.535E-06 1.274E+00 3.752E-02 1.007E-01
|
|
ETOT 2 -32.223889487271 -5.547E-04 1.099E-07 4.762E-01 1.938E-03 1.026E-01
|
|
ETOT 3 -32.224353847341 -4.644E-04 1.081E-06 6.201E-03 5.089E-04 1.031E-01
|
|
ETOT 4 -32.224358302706 -4.455E-06 1.025E-07 4.394E-04 7.639E-05 1.031E-01
|
|
ETOT 5 -32.224358586463 -2.838E-07 2.827E-08 1.332E-05 1.969E-05 1.031E-01
|
|
ETOT 6 -32.224358587672 -1.210E-09 4.273E-12 3.387E-07 4.524E-06 1.031E-01
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 4.524E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.67205092E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.39520798E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.39520798E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.65318552238222E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.65318552238222E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.65262972014494E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.65262972014494E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.03071E-01 5.95083E-02 (free atoms)
|
|
1.03071454543803E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.03071454543803E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.03071454543803E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.03071454543803E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.64213E-04 5.56688E-04 (free atoms)
|
|
9.64212545888310E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-9.64212545888310E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.22243585876725E+01
|
|
|
|
--- Iteration: ( 4/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.241069352097 -3.224E+01 3.299E-06 1.154E+00 1.787E-02 8.520E-02
|
|
ETOT 2 -32.241539489911 -4.701E-04 6.789E-08 3.606E-01 4.052E-03 8.925E-02
|
|
ETOT 3 -32.241889699606 -3.502E-04 9.925E-07 8.328E-03 5.323E-04 8.872E-02
|
|
ETOT 4 -32.241895447162 -5.748E-06 1.103E-07 4.966E-04 1.435E-05 8.871E-02
|
|
ETOT 5 -32.241895774197 -3.270E-07 3.271E-08 1.970E-05 2.989E-05 8.874E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 2.989E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.69036290E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.39067289E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.39067289E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.55722130783645E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.55722130783645E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.55781147120430E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.55781147120430E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.87371E-02 5.12324E-02 (free atoms)
|
|
8.87370955407061E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-8.87370955407061E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-8.87370955407061E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
8.87370955407061E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.52689E-04 5.50036E-04 (free atoms)
|
|
9.52689494949561E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-9.52689494949561E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.22418957741973E+01
|
|
|
|
--- Iteration: ( 5/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.260278942890 -3.226E+01 8.413E-07 1.106E+00 2.932E-02 1.181E-01
|
|
ETOT 2 -32.260652724728 -3.738E-04 5.365E-08 2.846E-01 2.810E-03 1.209E-01
|
|
ETOT 3 -32.260913820379 -2.611E-04 1.417E-07 1.039E-02 1.201E-03 1.197E-01
|
|
ETOT 4 -32.260920574054 -6.754E-06 8.473E-08 2.381E-04 1.042E-04 1.198E-01
|
|
ETOT 5 -32.260920692148 -1.181E-07 1.520E-08 1.752E-05 6.159E-05 1.198E-01
|
|
ETOT 6 -32.260920695973 -3.825E-09 3.197E-10 3.842E-07 1.342E-05 1.198E-01
|
|
ETOT 7 -32.260920696074 -1.005E-10 8.422E-12 9.083E-09 2.001E-06 1.198E-01
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 2.001E-06 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.69207255E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.38608424E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.38608424E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.46218492556513E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.46218492556513E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.46347358924380E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.46347358924380E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19817E-01 6.91765E-02 (free atoms)
|
|
1.19817262914720E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.19817262914720E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.19817262914720E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.19817262914720E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.68122E-04 5.58945E-04 (free atoms)
|
|
9.68121505919666E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-9.68121505919666E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.22609206960738E+01
|
|
|
|
--- Iteration: ( 6/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.290191644097 -3.229E+01 1.415E-06 1.648E+00 5.264E-02 1.725E-01
|
|
ETOT 2 -32.290633387312 -4.417E-04 2.325E-08 3.428E-01 1.099E-02 1.615E-01
|
|
ETOT 3 -32.290903319879 -2.699E-04 3.619E-06 1.953E-02 2.506E-04 1.617E-01
|
|
ETOT 4 -32.290915840732 -1.252E-05 1.321E-07 1.602E-04 1.280E-04 1.619E-01
|
|
ETOT 5 -32.290915860636 -1.990E-08 5.711E-10 3.923E-06 7.417E-06 1.618E-01
|
|
ETOT 6 -32.290915861486 -8.502E-10 1.556E-10 2.895E-07 1.355E-05 1.618E-01
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 1.355E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.58611740E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.39663748E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.39663748E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.35938780878149E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.35938780878149E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.35969804144536E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.35969804144536E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61831E-01 9.34329E-02 (free atoms)
|
|
1.61830515258538E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.61830515258538E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.61830515258538E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.61830515258538E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.09997E-03 6.35069E-04 (free atoms)
|
|
1.09997108715602E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.09997108715602E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.22909158614862E+01
|
|
|
|
--- Iteration: ( 7/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.320809479785 -3.232E+01 3.468E-06 3.893E+00 3.841E-02 1.234E-01
|
|
ETOT 2 -32.322166808261 -1.357E-03 5.396E-09 7.678E-01 7.388E-02 4.954E-02
|
|
ETOT 3 -32.322728092405 -5.613E-04 3.966E-05 3.773E-02 1.206E-02 6.160E-02
|
|
ETOT 4 -32.322750535414 -2.244E-05 1.766E-07 3.349E-04 2.844E-04 6.188E-02
|
|
ETOT 5 -32.322750857850 -3.224E-07 3.652E-08 1.121E-04 5.983E-04 6.128E-02
|
|
ETOT 6 -32.322750900513 -4.266E-08 2.022E-09 4.090E-07 9.554E-05 6.138E-02
|
|
ETOT 7 -32.322750900573 -6.011E-11 9.233E-13 1.720E-08 9.101E-06 6.139E-02
|
|
ETOT 8 -32.322750900575 -1.819E-12 5.075E-14 2.347E-10 3.142E-07 6.139E-02
|
|
|
|
At SCF step 8, forces are converged :
|
|
for the second time, max diff in force= 3.142E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.24340479E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.44160949E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.44160949E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.24314937768418E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.24314937768418E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.23910709762828E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.23910709762828E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.13875E-02 3.54421E-02 (free atoms)
|
|
6.13874873020371E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-6.13874873020371E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-6.13874873020371E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
6.13874873020371E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.14522E-03 6.61191E-04 (free atoms)
|
|
1.14521618979266E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.14521618979266E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.23227509005752E+01
|
|
|
|
--- Iteration: ( 8/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.307837608833 -3.231E+01 1.632E-06 5.790E+00 1.316E-01 7.022E-02
|
|
ETOT 2 -32.310725176012 -2.888E-03 4.042E-09 1.240E+00 1.668E-01 2.371E-01
|
|
ETOT 3 -32.311682542850 -9.574E-04 9.043E-05 3.683E-02 3.436E-02 2.027E-01
|
|
ETOT 4 -32.311704070029 -2.153E-05 2.428E-08 5.198E-04 1.129E-03 2.016E-01
|
|
ETOT 5 -32.311704741244 -6.712E-07 4.714E-08 1.101E-04 1.053E-03 2.026E-01
|
|
ETOT 6 -32.311704772166 -3.092E-08 3.485E-10 3.993E-07 7.268E-05 2.026E-01
|
|
ETOT 7 -32.311704772251 -8.480E-11 5.853E-12 1.389E-08 1.239E-05 2.025E-01
|
|
ETOT 8 -32.311704772251 1.208E-13 2.538E-14 3.562E-10 6.660E-07 2.025E-01
|
|
|
|
At SCF step 8, forces are converged :
|
|
for the second time, max diff in force= 6.660E-07 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.44068318E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.48973209E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.48973209E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.14830324495478E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.14830324495478E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.14366415350016E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.14366415350016E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02544E-01 1.16939E-01 (free atoms)
|
|
-2.02544389388304E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.02544389388304E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.02544389388304E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-2.02544389388304E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.27529E-04 3.62304E-04 (free atoms)
|
|
6.27528911211336E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-6.27528911211336E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.23117047722507E+01
|
|
|
|
--- Iteration: ( 9/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.311004370117 -3.231E+01 4.506E-10 3.693E-03 2.739E-03 2.053E-01
|
|
ETOT 2 -32.311006274364 -1.904E-06 1.417E-12 8.202E-04 4.119E-03 2.094E-01
|
|
ETOT 3 -32.311006918212 -6.438E-07 5.834E-08 1.875E-05 8.913E-04 2.085E-01
|
|
ETOT 4 -32.311006929914 -1.170E-08 5.603E-12 2.788E-07 3.082E-05 2.085E-01
|
|
ETOT 5 -32.311006930165 -2.506E-10 2.270E-11 3.643E-08 2.085E-05 2.085E-01
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 2.085E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.36517468E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.49054231E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.49054231E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.13464621151506E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.13464621151506E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.14196640179522E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.14196640179522E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.08501E-01 1.20378E-01 (free atoms)
|
|
-2.08501295521851E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.08501295521851E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.08501295521851E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-2.08501295521851E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.53788E-04 1.46524E-04 (free atoms)
|
|
-2.53787674143364E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.53787674143364E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.23110069301649E+01
|
|
|
|
--- Iteration: (10/10) Internal Cycle: ( 1/ 1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -32.321168325011 -3.232E+01 6.118E-07 1.463E+00 4.976E-02 1.587E-01
|
|
ETOT 2 -32.322600727815 -1.432E-03 3.297E-09 2.593E-01 1.109E-01 4.783E-02
|
|
ETOT 3 -32.322857026578 -2.563E-04 2.770E-05 1.974E-03 2.079E-02 6.862E-02
|
|
ETOT 4 -32.322858393261 -1.367E-06 2.916E-08 6.599E-04 5.593E-04 6.806E-02
|
|
ETOT 5 -32.322858577756 -1.845E-07 1.368E-09 5.831E-05 1.414E-05 6.807E-02
|
|
ETOT 6 -32.322858610703 -3.295E-08 1.309E-09 4.831E-07 4.990E-05 6.812E-02
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 4.990E-05 < toldff= 5.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.02687059E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.46874664E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.46874664E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.18137282435905E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
1.18137282435905E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-1.18552511738415E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
1.18552511738415E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.81249E-02 3.93319E-02 (free atoms)
|
|
-6.81248920151224E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
6.81248920151224E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
6.81248920151224E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-6.81248920151224E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.94769E-04 3.43390E-04 (free atoms)
|
|
-5.94768633357342E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
5.94768633357342E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -3.23228586107029E+01
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 4.1976E-10; max= 1.3093E-09
|
|
0.0000 0.0000 0.0000 1 1.30935E-09 kpt; spin; max resid(k); each band:
|
|
1.31E-09 2.87E-10 1.31E-09 6.20E-12 6.20E-12 1.17E-11 1.17E-11
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.118137282436 0.000000000000 0.000000000000
|
|
0.118137282436 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.9332E-01; max dE/dt= 6.8125E-01; dE/dt below (all hartree)
|
|
1 0.681248920151 0.000000000000 0.000000000000
|
|
2 -0.681248920151 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.62515557349841 0.00000000000000 0.00000000000000
|
|
2 0.62515557349841 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.06812489201512 -0.00000000000000 -0.00000000000000
|
|
2 0.06812489201512 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.9331925E-02 6.8124892E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -3.50312250216510 -0.00000000000000 -0.00000000000000
|
|
2 3.50312250216510 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.0225287E+00 3.5031225E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file t04o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.15308 Average Vxc (hartree)= -0.11126
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 7, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-1.16354 -0.74575 -0.43927 -0.39781 -0.39781 -0.15308 -0.15308
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 8.1723E-01 at reduced coord. 0.8611 0.0000 0.9444
|
|
,Next maximum= 8.1723E-01 at reduced coord. 0.1389 0.0000 0.9444
|
|
, Minimum= 1.8094E-07 at reduced coord. 0.0833 0.5000 0.5000
|
|
,Next minimum= 1.8094E-07 at reduced coord. 0.9167 0.5000 0.5000
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 1.94787556935443E+01
|
|
Hartree energy = 2.17618839603722E+01
|
|
XC energy = -7.92107412201827E+00
|
|
Ewald energy = -4.78566525388935E+00
|
|
PspCore energy = 3.78605374103866E-02
|
|
Loc. psp. energy= -6.56497788651538E+01
|
|
NL psp energy= 4.75515943903156E+00
|
|
>>>>>>>>> Etotal= -3.23228586107029E+01
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -8.79549713108343E+02 ; Band energy (Ha)= -6.5945218658E+00
|
|
--------------------------------------------------------------------------------
|
|
rms coord change= 3.9425E-02 atom, delta coord (reduced):
|
|
1 0.068286010710 0.000000000000 0.000000000000
|
|
2 -0.068286010710 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.02687059E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.46874664E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.46874664E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.8879E+01 GPa]
|
|
- sigma(1 1)= 3.02115707E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.32120107E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.32120107E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
|
|
amu 1.59994000E+01
|
|
diemac 2.00000000E+00
|
|
ecut1 5.00000000E+00 Hartree
|
|
ecut2 1.00000000E+01 Hartree
|
|
ecut3 1.50000000E+01 Hartree
|
|
etotal1 -2.9298773325E+01
|
|
etotal2 -3.1157018178E+01
|
|
etotal3 -3.2322858611E+01
|
|
fcart1 -9.1214328835E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
9.1214328835E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 4.5883536099E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
-4.5883536099E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -6.8124892015E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
6.8124892015E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
getvel -1
|
|
getwfk -1
|
|
getxcart -1
|
|
ionmov 1
|
|
istwfk 2
|
|
jdtset 1 2 3
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 2
|
|
nband 7
|
|
ndtset 3
|
|
ngfft1 24 24 24
|
|
ngfft2 30 30 30
|
|
ngfft3 36 36 36
|
|
nkpt 1
|
|
nstep 15
|
|
nsym 16
|
|
ntime 10
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000
|
|
prtden 0
|
|
spgroup 123
|
|
strten1 2.0656257608E-03 1.8185889401E-03 1.8185889401E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 2.1702908754E-03 1.8658863061E-03 1.8658863061E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.0268705905E-03 1.4687466376E-03 1.4687466376E-03
|
|
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
|
|
toldff 5.00000000E-05
|
|
typat 1 1
|
|
vel1 1.0609575250E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
-1.0609575250E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
vel2 2.3714390667E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
-2.3714390667E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
vel3 -5.9476863336E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
5.9476863336E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
xangst1 -1.0664747182E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.0664747182E+00 0.0000000000E+00 0.0000000000E+00
|
|
xangst2 -9.8650957883E-01 0.0000000000E+00 0.0000000000E+00
|
|
9.8650957883E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst3 -6.2515557350E-01 0.0000000000E+00 0.0000000000E+00
|
|
6.2515557350E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart1 -2.0153451450E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0153451450E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart2 -1.8642329315E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.8642329315E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart3 -1.1813728244E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.1813728244E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred1 -2.0153451450E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.0153451450E-01 0.0000000000E+00 0.0000000000E+00
|
|
xred2 -1.8642329315E-01 0.0000000000E+00 0.0000000000E+00
|
|
1.8642329315E-01 0.0000000000E+00 0.0000000000E+00
|
|
xred3 -1.1813728244E-01 0.0000000000E+00 0.0000000000E+00
|
|
1.1813728244E-01 0.0000000000E+00 0.0000000000E+00
|
|
znucl 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
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] 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.
|
|
|
|
[2] 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 :
|
|
|
|
[3] 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.
|
|
|
|
[4] 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= 11.2 wall= 11.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 7 WARNINGs and 18 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 11.2 wall= 11.2
|