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- From: "Chun Li " <chun.li@mf.mpg.de>
- To: <forum@abinit.org>
- Subject: RE: [abinit-forum] about the tutorial
- Date: Sun, 4 Jul 2004 15:44:20 +0200
- Importance: Normal
|
I have solved the problem. I just met a
rename mistake, and now it works. Sorry for wasting your time. -----Original Message----- Dear ABINIT users, I am an ABINIT beginner. When I
follow the lesson 5 of the tutorial, I found out that when I perform the first
problem, I obtain the similar output file as the reference file; however, when
I continue to the second problems (Frozen-phonon calculation of a second
derivative of the total energy), I always cannot obtain the correct results (I
have renamed the WFK file and modified the t5x.files. The content of the output
file has been copied below). So I cannot continue the tutorial now. Could you
tell me what the reason is? Thank you. Chun Li The content of the output file: Version 4.2.4 of ABINIT (sequential version, prepared for a
P6/Linux computer) Copyright (C) 1998-2003 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome
to redistribute it under certain conditions (GNU General
Public License, see ~ABINIT/Infos/copyright or
http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite
Catholique de Louvain, Corning Inc. and other collaborators, see
~ABINIT/Infos/contributors. Please read
~ABINIT/Infos/acknowledgments.htm for suggested acknowledgments of the ABINIT effort. For more information, see
http://www.abinit.org . Starting date : - input file -> t52.in - output file -> t52.out - root for input files -> t51_i - root for output files -> t5xo Symmetries : the space group has not been
recognized ================================================================================ Values of the parameters that define the
memory need of the present run intxc =
0 ionmov =
0 iscf =
5 ixc =
1 lmnmax =
3 lnmax =
3 mband =
4 mffmem =
1 P mgfft =
12 mkmem = 72
mpssoang=
3 mpw
=
77 mqgrid = 1201 natom =
2 nfft = 1728 nkpt = 72 nloalg =
4 nspden =
1 nspinor =
1 nsppol =
1 nsym =
2 n1xccc = 2501
ntypat =
2 occopt =
1 ================================================================================ P This job should need less
than
1.472 Mbytes of memory. Rough estimation (10% accuracy) of disk
space for files : WF disk file : 0.340 Mbytes ;
DEN or POT disk file : 0.015 Mbytes. ================================================================================ -outvars: echo values of preprocessed
input variables -------- acell
1.0610000000E+01
1.0610000000E+01
1.0610000000E+01 Bohr amu 2.69815390E+01 7.49215900E+01 diemac 9.00000000E+00 ecut 3.00000000E+00 Hartree irdwfk
1 kpt 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00
1.25000000E-01 -2.50000000E-01
1.25000000E-01
0.00000000E+00 -2.50000000E-01
1.25000000E-01
1.25000000E-01 -1.25000000E-01
2.50000000E-01
0.00000000E+00 -1.25000000E-01
0.00000000E+00
1.25000000E-01
5.00000000E-01
0.00000000E+00
2.50000000E-01 -3.75000000E-01
1.25000000E-01
0.00000000E+00
5.00000000E-01
1.25000000E-01 1.25000000E-01
-3.75000000E-01
1.25000000E-01
2.50000000E-01 -2.50000000E-01
1.25000000E-01
3.75000000E-01 -1.25000000E-01
2.50000000E-01
0.00000000E+00 -3.75000000E-01
2.50000000E-01
1.25000000E-01 -2.50000000E-01
2.50000000E-01
2.50000000E-01 -1.25000000E-01
3.75000000E-01
0.00000000E+00 -2.50000000E-01
3.75000000E-01
1.25000000E-01 -1.25000000E-01
5.00000000E-01
0.00000000E+00 -1.25000000E-01
0.00000000E+00
1.25000000E-01
2.50000000E-01
0.00000000E+00
2.50000000E-01
3.75000000E-01
0.00000000E+00
3.75000000E-01
5.00000000E-01
1.25000000E-01
0.00000000E+00
2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01
2.50000000E-01
5.00000000E-01
1.25000000E-01
3.75000000E-01 -3.75000000E-01
1.25000000E-01
5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01
0.00000000E+00
3.75000000E-01
2.50000000E-01
1.25000000E-01
5.00000000E-01
2.50000000E-01
2.50000000E-01 -3.75000000E-01
2.50000000E-01
3.75000000E-01 -2.50000000E-01
2.50000000E-01
5.00000000E-01 -1.25000000E-01
3.75000000E-01
0.00000000E+00
5.00000000E-01
3.75000000E-01
1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01
-2.50000000E-01
3.75000000E-01
3.75000000E-01 -1.25000000E-01
5.00000000E-01
0.00000000E+00 -3.75000000E-01
5.00000000E-01
1.25000000E-01 -2.50000000E-01
-3.75000000E-01
0.00000000E+00 -2.50000000E-01
-2.50000000E-01
0.00000000E+00 -1.25000000E-01
1.25000000E-01
0.00000000E+00
0.00000000E+00
1.25000000E-01
1.25000000E-01
1.25000000E-01
1.25000000E-01
2.50000000E-01
2.50000000E-01
1.25000000E-01
3.75000000E-01
3.75000000E-01
1.25000000E-01
5.00000000E-01
5.00000000E-01
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
1.25000000E-01 -2.50000000E-01 -2.50000000E-01
1.25000000E-01
-1.25000000E-01 -1.25000000E-01
2.50000000E-01
1.25000000E-01
2.50000000E-01
2.50000000E-01
2.50000000E-01
3.75000000E-01
outvar1 : prtvol=0, do not print more k-points. kptrlen 4.24400000E+01 kptopt
1 kptrlatt -4 4
4 4 -4 4 4 4 -4 P mkmem 72 natom
2 nband
4 ngfft
12
12
12 nkpt 72 nstep 15 nsym
2 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01
0.0000000000E+00
5.0000000000E-01
5.0000000000E-01
5.0000000000E-01
0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 symrel 1 0
0 0 1
0 0 0
1
1 0 0 0 0
1 0 1
0 tolvrs 1.00000000E-12 typat 1 2 wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563
0.01563
0.01563
0.01563 0.01563
0.01563
0.01563
0.01563
0.01563
0.01563 0.01563
0.01563
0.01563
0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563
0.01563
0.01563
0.01563 0.01563
0.01563
0.01563
0.01563
0.01563
0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points. xangst 0.0000000000E+00 2.8072850900E-03 2.8072850900E-03
1.4036425450E+00 1.4036425450E+00 1.4036425450E+00 xcart 0.0000000000E+00 5.3050000000E-03 5.3050000000E-03
2.6525000000E+00
2.6525000000E+00
2.6525000000E+00 xred 1.0000000000E-03 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01
2.5000000000E-01
2.5000000000E-01 znucl 13.00000 33.00000 ================================================================================ chkinp: Checking input parameters for
consistency. ================================================================================ == DATASET 1
================================================================== Real(R)+Recip(G) space primitive vectors,
cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507 R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507 R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507 Unit cell volume ucvol= 2.9859750E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12
12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142 --- Pseudopotential description
------------------------------------------------ - pspini: atom type 1 psp file is
../../Psps_for_tests/13al.981214.fhi - pspatm: opening atomic psp
file
../../Psps_for_tests/13al.981214.fhi Aluminum, fhi98PP : Hamann-type, LDA CA
PerdewWang, l=2 local 13.00000 3.00000 981214
znucl, 6 7 2 2 493 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well No XC core correction. 1.024700
amesh (Hamman grid) pspatm: epsatm= 1.36305739
--- l ekb(1:nproj) --> 0 1.768744
1 0.900554 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is
../../Psps_for_tests/33as.pspnc - pspatm: opening atomic psp
file
../../Psps_for_tests/33as.pspnc Troullier-Martins psp for element As Thu
Oct 27 33.00000 5.00000 940714
znucl, 1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm 1 2.745 5.580 0 2.5306160
l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg pspatm: epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751 pspatm: atomic psp has been read and splines computed 2.28550852E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- |
- about the tutorial, Chun Li , 07/04/2004
- RE: [abinit-forum] about the tutorial, Chun Li , 07/04/2004
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