[Pw_forum] Error while parsing atomic positions
Hi,
I am trying to do the scf calculation on unit cell GaAs. But i am
continously observing an error "Error while parsing atomic positions" while
running it. I have checked the program several times but still not able to
troubleshoot. I am attaching my input and output file result along.
*input file*
calculation='scf'
restart_mode='from_scratch'
prefix='GaAs'
wf_collect=.true.,
pseudo_dir = '/root/pseudo',
outdir='/root/poonamGaAs/temp',
/
ibrav=2, nat=10, ntyp= 2,celldm(1) = 10.20,
ecutwfc = 25.0,ecutrho=300, occupations ='fixed',
/
mixing_beta = 0.1
mixing_mode = 'plain'
conv_thr = 1.0e-5
diagonalization = 'david'
/
ATOMIC_SPECIES
Ga 69.72 Ga.pbe-n-van.UPF
As 74.92 As.pbe-n-van.UPF
ATOMIC_POSITIONS {crystal}
Ga 0.O 0.0 1.0
Ga 1.0 0.0 0.0
Ga 0.5 0.0 0.5
As 0.75 0.25 0.75
As 0.25 0.25 0.25
Ga 0.5 0.5 1.0
Ga 1.0 0.5 0.5
As 0.25 0.75 0.75
As 0.75 0.75 0.25
Ga 0.0 1.0 0.0
K_POINTS {automatic}
4 4 2 0 0 0
*Output file is
*[eval_infix.c] A parsing error occurred
helper string:
0.O
error code:
Error: invalid token: O
Program PWSCF v.4.3.1 starts on 25Sep2012 at 15:39:46
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org;,
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 4
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
%%
from card_atomic_positions : error # 1
Error while parsing atomic position
card.
%%
stopping ...
I have tried running this file with all the versions of quantum espresso
but error is same..
I will be highly thankful if somebody can give some suggestion.
Thanks and Regards,
Kajal Jindal
University of Delhi
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[Pw_forum] Error while parsing atomic positions
As S. Baroni noticed with better aye than me, "O" is different from "0",
but also you have set too many atoms positions are equivalent due to
translational symmetry.
Positions (0,0,0), (1,0,0), (0,1,0), etc are the same.
Also, with ibrav=2, you need to set only the positions of ONE Ga and ONE As
in the primitive unit cell, and also nat=2.
ATOMIC_POSITIONS {crystal}
Ga 0.O 0.0 1.0
Ga 1.0 0.0 0.0
Ga 0.5 0.0 0.5
As 0.75 0.25 0.75
As 0.25 0.25 0.25
Ga 0.5 0.5 1.0
Ga 1.0 0.5 0.5
As 0.25 0.75 0.75
As 0.75 0.75 0.25
Ga 0.0 1.0 0.0
-- Mensaje reenviado --
From: Kajal Jindal <kajalm...@gmail.com>
To: PWSCF Forum
Cc:
Date: Tue, 25 Sep 2012 16:07:03 +0530
Subject: [Pw_forum] Error while parsing atomic positions
Hi,
I am trying to do the scf calculation on unit cell GaAs. But i am
continously observing an error "Error while parsing atomic positions" while
running it. I have checked the program several times but still not able to
troubleshoot. I am attaching my input and output file result along.
*input file*
calculation='scf'
restart_mode='from_scratch'
prefix='GaAs'
wf_collect=.true.,
pseudo_dir = '/root/pseudo',
outdir='/root/poonamGaAs/temp',
/
ibrav=2, nat=10, ntyp= 2,celldm(1) = 10.20,
ecutwfc = 25.0,ecutrho=300, occupations ='fixed',
/
mixing_beta = 0.1
mixing_mode = 'plain'
conv_thr = 1.0e-5
diagonalization = 'david'
/
ATOMIC_SPECIES
Ga 69.72 Ga.pbe-n-van.UPF
As 74.92 As.pbe-n-van.UPF
ATOMIC_POSITIONS {crystal}
Ga 0.O 0.0 1.0
Ga 1.0 0.0 0.0
Ga 0.5 0.0 0.5
As 0.75 0.25 0.75
As 0.25 0.25 0.25
Ga 0.5 0.5 1.0
Ga 1.0 0.5 0.5
As 0.25 0.75 0.75
As 0.75 0.75 0.25
Ga 0.0 1.0 0.0
K_POINTS {automatic}
4 4 2 0 0 0
--
Eduardo Menendez Proupin
Departamento de Qu?mica Fisica Aplicada
Facultad de Ciencias
Universidad Aut?noma de Madrid
28049 Madrid, Spain
Phone: +34 91 497 6706
On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de
Chile URL: http://fisica.ciencias.uchile.cl/~emenendez
"*Padece, espera y trabaja para gentes que nunca conocer? y que a su vez
padecer?n, esperar?n y trabajar?n para otros, que tampoco ser?n felices,
pues el hombre ans?a siempre una felicidad situada m?s all? de la porci?n
que le es otorgada. Pero la grandeza del hombre est? precisamente en querer
mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay
grandeza que conquistar, puesto que all? todo es jerarqu?a establecida,
inc?gnita despejada, existir sin t?rmino, imposibilidad de sacrificio,
reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro
de su miseria, capaz de amar en medio de las plagas, el hombre puede hallar
su grandeza, su m?xima medida en el Reino de este Mundo*".
Alejo Carpentier, El reino de este mundo, (1949).
"...man never knows for who he suffers and waits. He suffers and waits and
works for peoples he will never meet, and who at the same time will suffer
and wait and work for others who will also not be happy, as man always
desires a happiness that is beyond the lot that he is given. But the
greatness of man is precisely in wanting to improve what he is. In
assigning himself Tasks. In the Kingdom of Heaven there is no greatness to
conquer, for everything there is an established hierarchy, the unknown is
unobscured, existence is without end, sacrifice, rest, and delight are
impossibilities. Therefore, overwhelmed with hardships and Tasks, beautiful
within his misery, capable of loving in the middle of calamity, man can
only find his greatness, his full self-realization, in the Kingdom of this
World." - Alejo Carpentier
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[Pw_forum] Error while parsing atomic positions
On Sep 25, 2012, at 12:37 PM, Kajal Jindal wrote:
> Hi,
>
> I am trying to do the scf calculation on unit cell GaAs. But i am continously
> observing an error "Error while parsing atomic positions" while running it. I
> have checked the program several times but still not able to troubleshoot. I
> am attaching my input and output file result along.
>
> input file
>
>
> calculation='scf'
> restart_mode='from_scratch'
> prefix='GaAs'
> wf_collect=.true.,
> pseudo_dir = '/root/pseudo',
> outdir='/root/poonamGaAs/temp',
>
> /
>
> ibrav=2, nat=10, ntyp= 2,celldm(1) = 10.20,
> ecutwfc = 25.0,ecutrho=300, occupations ='fixed',
>
> /
>
> mixing_beta = 0.1
> mixing_mode = 'plain'
> conv_thr = 1.0e-5
> diagonalization = 'david'
> /
>
> ATOMIC_SPECIES
> Ga 69.72 Ga.pbe-n-van.UPF
> As 74.92 As.pbe-n-van.UPF
> ATOMIC_POSITIONS {crystal}
> Ga 0.O 0.0 1.0
this is an "O" (like Omar), not a "0" (zero)
SB
---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
(skype)
La morale est une logique de l'action comme la logique est une morale de la
pens?e - Jean Piaget
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[Pw_forum] Error while parsing atomic positions
O vs 0 is the reason why smart people use a font where the zero has a slash added. No eagle eye needed. Same goes for other similar looking characters. Axel. -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy. -Original Message- From: Eduardo Ariel Menendez Proupin <earie...@gmail.com> Sender: pw_forum-bounces at pwscf.org Date: Tue, 25 Sep 2012 13:44:43 To: Reply-To: PWSCF Forum Subject: Re: [Pw_forum] Error while parsing atomic positions ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
