---------- Forwarded message ----------
From: Yong Liu <[EMAIL PROTECTED]>
Date: 2007-10-8 下午1:33
Subject: Re: [SIESTA-L] Running Error
To: "Zhou, Chenggang" <[EMAIL PROTECTED]>
Dear Zhou,
The pseudopotential data have been tested by calculated the
lattice constants and the bulk modulus of cubic and tetragonal
PbTiO3 which contain 5 atoms in each unit cell. The results have a
good agreement with the experimental data. I can not understand
that increasing the number of atoms in the unit cell cause the
error. But I will try change the rc.
2007/10/7, Zhou, Chenggang <[EMAIL PROTECTED]>:
> Fermid: qtot,sumq= 176.000000000000 0.000000000000000E+000
According to my experience, those error messages may caused by
pseudopotential problem. Try change the rc cutoff when generate
the pps and test it again.
On 10/7/07, Yong Liu <[EMAIL PROTECTED] > wrote:
Dear SIESTA users,
I'd like to do some GS calculation of PbTiO3 with SIESTA, but
the program produced an error that I can not figure it out. The
error messages from the output file are listed as following:
...
* Maximum dynamic memory allocated = 93 MB
Fermid: Not enough states
Fermid: qtot,sumq= 176.000000000000 0.000000000000000E+000
Stopping Program from Node: 0
Stopping Program from Node: 1
Stopping Program from Node: 2
Stopping Program from Node: 4
p4_7908: p4_error: : 1
p1_6463: p4_error: : 1
p0_6458: p4_error: : 1
Stopping Program from Node: 3
p3_27400: p4_error: : 1
rm_l_3_27419: (101.421875) net_send: could not write to fd=5,
errno = 32
Stopping Program from Node: 5
p5_7929: p4_error: : 1
p2_27379: p4_error: : 1
rm_l_2_27398: (101.492188) net_send: could not write to fd=5,
errno = 32
rm_l_5_7948: (101.281250) net_send: could not write to fd=5, errno
= 32
p2_27379: (103.496094) net_send: could not write to fd=5, errno = 32
p3_27400: (103.425781) net_send: could not write to fd=5, errno = 32
p1_6463: (109.609375) net_send: could not write to fd=5, errno = 32
p4_7908: (109.347656) net_send: could not write to fd=5, errno = 32
p5_7929: (109.296875) net_send: could not write to fd=5, errno = 32
p0_6458: ( 111.671875) net_send: could not write to fd=4, errno = 32
Is there anyone can give me some advices? Thanks a lot in advance.
The input and output files are attached.
--
Best regards.
--
******************************************************
Zhou, Chenggang
Ph. D. Candidate.
Inst. of Theo. Chem. & Comput. Mat. Sci.
China Uni. of Geosciences, Wuhan, China P.R.C.
Lumo Street 388#,Wuhan,Hubei,China P.R.C. 430074
Cell Phone: 86-27-6104-8010
Office Phone: 86-27-6788-3049
Fax Number: 86-27-6788-3431
Email address: [EMAIL PROTECTED]
******************************************************
--
Best regards.
---------------------------------------------------------------------
----------------
Liu, Yong, Ph D
Institute of Inorganic and nonmetal Materials,
Department of Materials Science and Engineering,
Zhejiang University,PR China
--
Best regards.
---------------------------------------------------------------------
----------------
Liu, Yong, Ph D
Institute of Inorganic and nonmetal Materials,
Department of Materials Science and Engineering,
Zhejiang University,PR China
