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- From: "Chun Li " <chun.li@mf.mpg.de>
- To: <forum@abinit.org>
- Subject: about the tutorial
- Date: Sun, 4 Jul 2004 12:01:31 +0200
- Importance: Normal
|
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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