ABINIT Discussion Forums

hello
I want to know for LaCoO3 in rhombohedral phase what the atomic positions are?
I have them but when I ran the program it didn't recognize rhombohedral and showed triclinic!!
I think maybe they aren't accurat
plesae help me
thanks

xcart
0.2500 0.2500 0.2500
0.7500 0.7500 0.7500
0.0000 0.0000 0.0000
0.5000 0.5000 0.5000
0.1982 0.3018 0.7500
0.8018 0.6982 0.2500
0.3018 0.7500 0.1982
0.6982 0.2500 0.8018
0.7500 0.1982 0.3018
0.2500 0.8018 0.6982

angdeg 3*60.798

Dear Malvandi,

Could you post your entire input file, as well as the relevant part of the output file ?
Thanks !
X

hello
this is my input file

# Crystalline LaCoO3(rhombohedral) : computation of the total energy
#

#Specific to ground state calculation
kptopt 1
tolvrs 1.0d-11
iscf 5


#######################################################################
#Common input variables

#Definition of the unit cell
acell 3*10.163

#Definition of the atom types
ntypat 3
znucl 57 27 8

#Definition of the atoms
natom 10
typat 1 1 2 2 3 3 3 3 3 3
xcart
0.2500 0.2500 0.2500
0.7500 0.7500 0.7500
0.0000 0.0000 0.0000
0.5000 0.5000 0.5000
0.1982 0.3018 0.7500
0.8018 0.6982 0.2500
0.3018 0.7500 0.1982
0.6982 0.2500 0.8018
0.7500 0.1982 0.3018
0.2500 0.8018 0.6982

angdeg 3*60.798

#Gives the number of band, explicitely (do not take the default)
nband 30

#Exchange-correlation functional
ixc 1

#Definition of the planewave basis set
ecut 45.0

#Definition of the k-point grid
kptrlatt -4 4 4
4 -4 4
4 4 -4

#Definition of the SCF procedure
nstep 65
diemac 9.0


and this is a part of my output file


Version 4.6.5 of ABINIT
(sequential version, prepared for a P6/Linux computer)

Copyright (C) 1998-2005 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.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Mon 12 Apr 2010.

- input file -> tmrf1_1.in
- output file -> tmrf1_1.out
- root for input files -> tmrf1_xi
- root for output files -> tmrf1_xo


Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
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 = 33 mffmem = 1
P mgfft = 64 mkmem = 128 mpssoang= 4 mpw = 10930
mqgrid = 1201 natom = 10 nfft = 262144 nkpt = 128
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1
================================================================================
P This job should need less than 775.659 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 704.475 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 1.0163000000E+01 1.0163000000E+01 1.0163000000E+01 Bohr
amu 1.38905500E+02 5.89332000E+01 1.59994000E+01
diemac 9.00000000E+00
ecut 4.50000000E+01 Hartree
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
0.00000000E+00 2.50000000E-01 -1.25000000E-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
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-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
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-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
5.00000000E-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
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 5.78376641E+01
kptopt 1
kptrlatt -4 4 4 4 -4 4 4 4 -4
P mkmem 128
natom 10
nband 33
ngfft 64 64 64
nkpt 128
nstep 80
nsym 1
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000
rprim 5.8430007726E-01 0.0000000000E+00 8.1153768841E-01
-2.9215003863E-01 5.0601871034E-01 8.1153768841E-01
-2.9215003863E-01 -5.0601871034E-01 8.1153768841E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
tolvrs 1.00000000E-18
typat 1 1 2 2 3 3 3 3 3 3
wtk 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
xangst 1.3229430270E-01 1.3229430270E-01 1.3229430270E-01
3.9688290810E-01 3.9688290810E-01 3.9688290810E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6458860540E-01 2.6458860540E-01 2.6458860540E-01
1.0488292318E-01 1.5970568222E-01 3.9688290810E-01
4.2429428762E-01 3.6947152858E-01 1.3229430270E-01
1.5970568222E-01 3.9688290810E-01 1.0488292318E-01
3.6947152858E-01 1.3229430270E-01 4.2429428762E-01
3.9688290810E-01 1.0488292318E-01 1.5970568222E-01
1.3229430270E-01 4.2429428762E-01 3.6947152858E-01
xcart 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
1.9820000000E-01 3.0180000000E-01 7.5000000000E-01
8.0180000000E-01 6.9820000000E-01 2.5000000000E-01
3.0180000000E-01 7.5000000000E-01 1.9820000000E-01
6.9820000000E-01 2.5000000000E-01 8.0180000000E-01
7.5000000000E-01 1.9820000000E-01 3.0180000000E-01
2.5000000000E-01 8.0180000000E-01 6.9820000000E-01
xred 3.8170548436E-02 2.0376992986E-02 -2.8235904552E-02
1.1451164531E-01 6.1130978958E-02 -8.4707713655E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6341096872E-02 4.0753985972E-02 -5.6471809103E-02
5.2562892434E-02 4.8528754042E-02 -1.0156735865E-02
1.0011930131E-01 3.2979217901E-02 -1.0278688234E-01
4.1892438632E-02 6.3988659845E-02 -8.1850032767E-02
1.1078975511E-01 1.7519312098E-02 -3.1093585439E-02
9.6397411115E-02 -1.0632448958E-02 -4.9172754126E-02
5.6284782630E-02 9.2140420902E-02 -6.3770864080E-02
znucl 57.00000 27.00000 8.00000

You have used xcart instead of xred. Otherwise the file looks fine.

Matthieu

hello
I used both xcart and xred and the error for them is the same
Could you please help me for this important problem
thanks

Dear BMalvandi,

Matthieu is right, your error comes from using xcart instead of xred .
Indeed, by using your input file, with xcart replaced by xred :

xred
0.2500 0.2500 0.2500
0.7500 0.7500 0.7500
0.0000 0.0000 0.0000
0.5000 0.5000 0.5000
0.1982 0.3018 0.7500
0.8018 0.6982 0.2500
0.3018 0.7500 0.1982
0.6982 0.2500 0.8018
0.7500 0.1982 0.3018
0.2500 0.8018 0.6982

I get :

Symmetries : space group R-3 c (#167); Bravais hR (rhombohedral)


By the way (but this is completely independent of your problem), your version
of ABINIT, 4.6.5 is very, very, very old ...
You should switch to ABINITv6.0.3

X

hello
I really suprised when I ran my program one more time this morning with xred instead of xcart
and this time it recognized rhombohedral phase!!!!
I don't know what was wrong with my inputs last night, but this time it was correct.
thanks alot for your help