[Pw_forum] Problems with 'relax' calculations

[Ettore Baldini Neto]

Dear users,

I'm trying to relax a 32C graphene layer with a Ti atom and the calculation simply stops without any error messages.
I'm attaching my input in order to get some insight in what's going on. Is there any parameter badly defined?
Although I know I must include spin polarization, for now I'm not considering it. But what would it be a good value
for starting_magnetization for Ti?? I have no experience in performing such calculations.

Thanks for your help

Bests

Ettore

PS. The last thing it writes in the output is:

.....
iteration # 4 ecut= 40.00 Ry beta=0.70
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.2

negative rho (up, down): 0.369E-02 0.000E+00

total cpu time spent up to now is 8905.97 secs

total energy = -481.99306649 Ry
Harris-Foulkes estimate = -481.99307188 Ry
estimated scf accuracy < 0.00002695 Ry

iteration # 5 ecut= 40.00 Ry beta=0.70
CG style diagonalization
..........


**********************************************************************
Dr. Ettore Baldini-Neto
Researcher
W.von Braun Center for Advanced Research, Campinas, Brazil
**********************************************************************

-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1MLG_Ti.inp.rtf
Type: text/rtf
Size: 1661 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110216/7297aae3/attachment.bin

[Giovani Faccin]

Ettore,

One thing that can make pw.x freeze is bad behaviour from the MPI
implementation<http://www.quantum-espresso.org/user_guide/node58.html#SECTION000125030000000000000>.
I've experienced random freezes myself when using QE with openmpi on a
single node, multicore computer.

If you are running your calculation in parallel, give it a try in serial
just to see if it can pass the point where this error is occuring.

Giovani Faccin

CPPP-UFMS/IFGW-Unicamp - Brazil



2011/2/16 Ettore Baldini Neto <neto.baldini at gmail.com>

Post by Ettore Baldini Neto
Dear users,
I'm trying to relax a 32C graphene layer with a Ti atom and the calculation
simply stops without any error messages.
I'm attaching my input in order to get some insight in what's going on. Is
there any parameter badly defined?
Although I know I must include spin polarization, for now I'm not
considering it. But what would it be a good value
for starting_magnetization for Ti?? I have no experience in performing such calculations.
Thanks for your help
Bests
Ettore
.....
iteration # 4 ecut= 40.00 Ry beta=0.70
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.2
negative rho (up, down): 0.369E-02 0.000E+00
total cpu time spent up to now is 8905.97 secs
total energy = -481.99306649 Ry
Harris-Foulkes estimate = -481.99307188 Ry
estimated scf accuracy < 0.00002695 Ry
iteration # 5 ecut= 40.00 Ry beta=0.70
CG style diagonalization
..........
**********************************************************************
Dr. Ettore Baldini-Neto
Researcher
W.von Braun Center for Advanced Research, Campinas, Brazil
**********************************************************************
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

[Ettore Baldini Neto]

Giovani,

I was running it in parallel, mainly using -npool. ( I did perform this kind of calculation before and all went well).
Now I'm doing a serial calculation, let's see.

Thanks and best regards,

Ettore

Post by Giovani Faccin
Ettore,
One thing that can make pw.x freeze is bad behaviour from the MPI implementation. I've experienced random freezes myself when using QE with openmpi on a single node, multicore computer.
If you are running your calculation in parallel, give it a try in serial just to see if it can pass the point where this error is occuring.
Giovani Faccin
CPPP-UFMS/IFGW-Unicamp - Brazil
2011/2/16 Ettore Baldini Neto <neto.baldini at gmail.com>
Dear users,
I'm trying to relax a 32C graphene layer with a Ti atom and the calculation simply stops without any error messages.
I'm attaching my input in order to get some insight in what's going on. Is there any parameter badly defined?
Although I know I must include spin polarization, for now I'm not considering it. But what would it be a good value
for starting_magnetization for Ti?? I have no experience in performing such calculations.
Thanks for your help
Bests
Ettore
.....
iteration # 4 ecut= 40.00 Ry beta=0.70
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.2
negative rho (up, down): 0.369E-02 0.000E+00
total cpu time spent up to now is 8905.97 secs
total energy = -481.99306649 Ry
Harris-Foulkes estimate = -481.99307188 Ry
estimated scf accuracy < 0.00002695 Ry
iteration # 5 ecut= 40.00 Ry beta=0.70
CG style diagonalization
..........
**********************************************************************
Dr. Ettore Baldini-Neto
Researcher
W.von Braun Center for Advanced Research, Campinas, Brazil
**********************************************************************
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
--
Giovani
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110216/4b415d6d/attachment.htm

[Ettore Baldini Neto]

Giovani,

I was running it in parallel, mainly using -npool. ( I did perform this kind of calculation before and all went well).
Now I'm doing a serial calculation, let's see.

Thanks and best regards,

Ettore

Post by Giovani Faccin
Ettore,
One thing that can make pw.x freeze is bad behaviour from the MPI implementation. I've experienced random freezes myself when using QE with openmpi on a single node, multicore computer.
If you are running your calculation in parallel, give it a try in serial just to see if it can pass the point where this error is occuring.
Giovani Faccin
CPPP-UFMS/IFGW-Unicamp - Brazil
2011/2/16 Ettore Baldini Neto <neto.baldini at gmail.com>
Dear users,
I'm trying to relax a 32C graphene layer with a Ti atom and the calculation simply stops without any error messages.
I'm attaching my input in order to get some insight in what's going on. Is there any parameter badly defined?
Although I know I must include spin polarization, for now I'm not considering it. But what would it be a good value
for starting_magnetization for Ti?? I have no experience in performing such calculations.
Thanks for your help
Bests
Ettore
.....
iteration # 4 ecut= 40.00 Ry beta=0.70
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.2
negative rho (up, down): 0.369E-02 0.000E+00
total cpu time spent up to now is 8905.97 secs
total energy = -481.99306649 Ry
Harris-Foulkes estimate = -481.99307188 Ry
estimated scf accuracy < 0.00002695 Ry
iteration # 5 ecut= 40.00 Ry beta=0.70
CG style diagonalization
..........
**********************************************************************
Dr. Ettore Baldini-Neto
Researcher
W.von Braun Center for Advanced Research, Campinas, Brazil
**********************************************************************
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
--
Giovani
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://pwscf.org/pipermail/pw_forum/attachments/20110216/4b415d6d/attachment-0002.html

[Ettore Baldini Neto]

Dear users,

I'm trying to relax a 32C graphene layer with a Ti atom and the calculation simply stops without any error messages.
I'm attaching my input in order to get some insight in what's going on. Is there any parameter badly defined?
Although I know I must include spin polarization, for now I'm not considering it. But what would it be a good value
for starting_magnetization for Ti?? I have no experience in performing such calculations.

Thanks for your help

Bests

Ettore

PS. The last thing it writes in the output is:

.....
iteration # 4 ecut= 40.00 Ry beta=0.70
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.2

negative rho (up, down): 0.369E-02 0.000E+00

total cpu time spent up to now is 8905.97 secs

total energy = -481.99306649 Ry
Harris-Foulkes estimate = -481.99307188 Ry
estimated scf accuracy < 0.00002695 Ry

iteration # 5 ecut= 40.00 Ry beta=0.70
CG style diagonalization
..........


**********************************************************************
Dr. Ettore Baldini-Neto
Researcher
W.von Braun Center for Advanced Research, Campinas, Brazil
**********************************************************************

-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1MLG_Ti.inp.rtf
Type: text/rtf
Size: 1661 bytes
Desc: not available
Url : http://pwscf.org/pipermail/pw_forum/attachments/20110216/7297aae3/attachment-0002.rtf

[Giovani Faccin]

Ettore,

One thing that can make pw.x freeze is bad behaviour from the MPI
implementation<http://www.quantum-espresso.org/user_guide/node58.html#SECTION000125030000000000000>.
I've experienced random freezes myself when using QE with openmpi on a
single node, multicore computer.

If you are running your calculation in parallel, give it a try in serial
just to see if it can pass the point where this error is occuring.

Giovani Faccin

CPPP-UFMS/IFGW-Unicamp - Brazil



2011/2/16 Ettore Baldini Neto <neto.baldini at gmail.com>

Post by Ettore Baldini Neto
Dear users,
I'm trying to relax a 32C graphene layer with a Ti atom and the calculation
simply stops without any error messages.
I'm attaching my input in order to get some insight in what's going on. Is
there any parameter badly defined?
Although I know I must include spin polarization, for now I'm not
considering it. But what would it be a good value
for starting_magnetization for Ti?? I have no experience in performing such calculations.
Thanks for your help
Bests
Ettore
.....
iteration # 4 ecut= 40.00 Ry beta=0.70
CG style diagonalization
ethr = 1.95E-07, avg # of iterations = 3.2
negative rho (up, down): 0.369E-02 0.000E+00
total cpu time spent up to now is 8905.97 secs
total energy = -481.99306649 Ry
Harris-Foulkes estimate = -481.99307188 Ry
estimated scf accuracy < 0.00002695 Ry
iteration # 5 ecut= 40.00 Ry beta=0.70
CG style diagonalization
..........
**********************************************************************
Dr. Ettore Baldini-Neto
Researcher
W.von Braun Center for Advanced Research, Campinas, Brazil
**********************************************************************
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum