[Pw_forum] structure oscillating with vc-md

2011-10-27 Thread Amin Torabi
Dear QE users,

Will you please do me a favor and take a look at my input file, below.
The total energy and force do not converge and keep oscillating...
I have tried different dt (between 20-70) and wmass, and still not able to
relax the structure
Any comment on my the input_cards here (k-point,ecut,pp,conv...?)

Many thanks




calculation = 'vc-md'
pseudo_dir  = './'
outdir  = './'
prefix  = 'dt20'
tstress = .true
tprnfor = .true
nstep   = 100
dt  = 20
/

ibrav   = 12
celldm(1)   = 8.3147
celldm(2)   = 1.3
celldm(3)   = 1.4772
celldm(4)   = -0.260
nat = 16
ntyp= 2
ecutwfc = 85
ecutrho = 1100
input_dft   = 'pbesol'
nosym   = .true
/

conv_thr= 1.0D-9
/

pot_extrapolation='second-order'
wfc_extrapolation='second-order'
ion_temperature = 'rescaling'
tempw   = 300
/

press   = 0
cell_dynamics   = 'w'
wmass   = 4.2
/
ATOMIC_SPECIES
 B  10.811B.pbe-n-van.UPF
 H  1.00794   H.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
B0.005259620   0.145596712   0.040564862
H   -0.199830030   0.176142715   0.150841828
H0.217291388   0.312290957  -0.013967013
H0.124960907  -0.022012847   0.122883862
B   -0.005259620  -0.145596712  -0.040564862
H0.199830030  -0.176142715  -0.150841828
H   -0.217291388  -0.312290957   0.013967013
H   -0.124960907   0.022012847  -0.122883862
B0.494739818   0.354404554   0.540568678
H0.699828966   0.323861788   0.650847745
H0.282707973   0.187708799   0.486039576
H0.375038882   0.522017144   0.622882523
B0.505260182   0.645595446   0.459431322
H0.300171034   0.676138212   0.349152255
H0.717292027   0.812291201   0.513960424
H0.624961118   0.477982856   0.377117477
K_POINTS automatic
 8 8 8  0 0 0


-- 
Amin Torabi
Ph.D. Student
Chemistry Department
The University *of* Western Ontario
London, On Canada, N6A 5B7
Phone: 519-661-2111 Ext: 87871

-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20111027/674c7ac9/attachment.htm
 


[Pw_forum] Fermi energy from scf calculation

2011-10-27 Thread bamidele ibrahim
Dear Tram,
? For you to get fermi energy from your scf calculation, you need to set you 
'occupation=smearing', and they
the type of smearing you want to use follow with 'degauss value'. With all this 
in place you will get the fermi?
energy.

Regards,

?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.



From: Tram Bui <tram...@u.boisestate.edu>
To: PWSCF Forum 
Sent: Thursday, October 27, 2011 11:05 PM
Subject: [Pw_forum] Fermi energy from scf calculation


Dear Everyone,
 I have told that the scf calculation would give out the Fermi energy, 
Ef,?of?a material?system. I have done some nscf, relax and vc-relax 
calculations for the same material?as well. I was able to obtain the Ef on 
other calculation but not on the scf calculation. would you give me some 
information on why it was the case?

Regards,

Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu


___
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/20111027/95044750/attachment-0001.htm
 


[Pw_forum] starting charge 209.99992, renormalised to 240.00000

2011-10-27 Thread Paolo Giannozzi

On Oct 27, 2011, at 14:04 , Eduardo Ariel Menendez Proupin wrote:

> I am calculating for fcc C60 I am puzzled by the message
> starting charge  209.2, renormalised to  240.0

The atomic (pseudo-)charge density that one finds in the
pseudopotential file is typically produced during the PP
generation procedure, for the reference electronic
configuration. Apparently it wasn't the neutral one in
your case: 210/60=3.5. It shouldn't be a problem, though,
since it is used only to start the scf procedure and for no
other purpose. If it is, you can "borrow" the charge density
from another PP file (field ), but notice
that the radial grid must be exactly the same

P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222






[Pw_forum] Fermi energy from scf calculation

2011-10-27 Thread Tram Bui
Dear Everyone,
 I have told that the scf calculation would give out the Fermi energy,
Ef, of a material system. I have done some nscf, relax and vc-relax
calculations for the same material as well. I was able to obtain the Ef on
other calculation but not on the scf calculation. would you give me some
information on why it was the case?

Regards,

Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20111027/987ad81b/attachment.htm
 


[Pw_forum] Raman spectra calculatio using QE

2011-10-27 Thread GAO Zhe
If you are using K_POINTS gamma in scf but still wanna use ph.x for further 
calculaiton, why not try changing K_POINTS gamma to:
K_POINTS
1
0.0  0.0  0.0
Or, you can using phcg.x as the follower of K_POINTS gamma case.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-10-27 04:36:00,wumindt2  wrote:
Dear All,

Is there anyone have done Raman spectra using QE?
I tried to run the SiH4 example which could be downloaded from the QE website.
The process i did is very simple, after scf calculation using the defalt 
sih4.scf.in file, i ran
the sih4.nm.in file using ph.x.
But i got an error as " cannot start from pw.x data file using Gamma-point 
tricks".

So what's wrong with my calculation?
Thanks for any help!

Best regards,

Min WU
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20111027/aaff2516/attachment.htm
 


[Pw_forum] A problem on GIPAW calculations

2011-10-27 Thread scj...@kbsi.re.kr
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20111027/fa02a6b4/attachment.htm
 


[Pw_forum] starting charge 209.99992, renormalised to 240.00000

2011-10-27 Thread Eduardo Ariel Menendez Proupin
Hi,
I am calculating for fcc C60 I am puzzled by the message
starting charge  209.2, renormalised to  240.0, th

this is with the pseudopotential C.pbe-mt_gipaw.UPF. The difference between
209 and 240 looks a bit too great, it does not depend on the cutoff.

in contrast, using
with C.pbe-rrkjus.UPF
starting charge  239.99684, renormalised to  240.0

Is this difference of charges a problem? Can this pseudpotential be used for
ground state calculations ?



-- 


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).

Translate from spanish here
http://translate.google.com/?hl==UTF-8==es=en
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20111027/db57b024/attachment.htm
 


[Pw_forum] A problem on GIPAW calculations

2011-10-27 Thread Emine Kucukbenli
Dear Sung Chul Jung,

> A fact that the Li15Si4 system is metallic seems to be related to the
> problem but I am not sure.

GIPAW for metals is not implemented yet.
Would you like to be the one implementing? Contact us :)

best,

emine kucukbenli, phd student, sissa, italy




[Pw_forum] Raman spectra calculatio using QE

2011-10-27 Thread wumindt2
Dear All,

Is there anyone have done Raman spectra using QE?
I tried to run the SiH4 example which could be downloaded from the QE website.
The process i did is very simple, after scf calculation using the defalt 
sih4.scf.in file, i ran
the sih4.nm.in file using ph.x. 
But i got an error as "  cannot start from pw.x data file using Gamma-point 
tricks".

So what's wrong with my calculation? 
Thanks for any help!

Best regards,

Min WU
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20111027/37850f5b/attachment.htm