[Pw_forum] problem with 4.2.1 version
Dear all
Beforehand, i did calculation for NO molecule in gas phase by pw.x
version 4.0 , now tried to repeat my calculation by 4.2.1 version
with the same input file but emerged problem and stopped calculation
with this message:
---
Bad data for namelist object starting_magnetization
namelist read: misplaced= sign
bad data for namelist object starting_magnetization
stop 2
--
&CONTROL
calculation = "scf",
title= " ",
prefix = "nag1",
pseudo_dir = "/home/f/espresso-4.0/pseudo",
outdir = "/home/f/tmp",
/
&SYSTEM
ibrav = 1,
celldm(1) = 25,
nat = 2,
ntyp = 2,
ecutwfc = 60,
ecutrho = 400,
nosym = .true.,
nspin = 2 ,
starting_magnetization(1)= 0.5,
multiplicity= 2 ,
/
&ELECTRONS
conv_thr= 1.D-7,
mixing_beta = 0.7D0,
/
&IONS
/
ATOMIC_SPECIES
N 1.00 N.pbe-rrkjus.UPF
O 1.00 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS
N 0.00.00.00 0 0
O 0.00.00.088483035
K_POINTS {automatic}
1 1 1 0 0 0
thank you in advance
yaldaa k
chemistry teacher
dehkhoda highschool
hendijan
[Pw_forum] Pw_forum Digest, Vol 52, Issue 17
gt; > Cyrille > > = > Cyrille Barreteau phone : +33 (0)1 69 08 29 51 > CEA Saclay fax : +33 (0)1 69 08 84 46 > IRAMIS, SPCSI, Bat. 462 email cyrille.barreteau at cea.fr > 91191 Gif sur Yvette Cedex > FRANCE > > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > == > > > > Message d'origine > De: pw_forum-bounces at pwscf.org de la part de mariam malmir > Date: sam. 08/10/2011 11:45 > ?: pw_forum at pwscf.org > Objet : [Pw_forum] problem > > i doped one atom on carbon nanotube in few positions. > how understand which position is good? > thanks > > -- next part -- > A non-text attachment was scrubbed... > Name: not available > Type: application/ms-tnef > Size: 2684 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20111008/0b60d733/attachment-0001.bin > > -- > > Message: 4 > Date: Sat, 8 Oct 2011 10:29:23 -0300 > From: "Arles V. Gil Rebaza" > Subject: Re: [Pw_forum] problem > To: PWSCF Forum > Message-ID: > > > Content-Type: text/plain; charset="iso-8859-1" > > Hi mariam, a possible criteria to choose a good position is using the > position with minimal total energy. > > please provide you affiliation > > PhD stud Arles V. Gil Rebaza > IFLP - Argentine > > 2011/10/8 mariam malmir > > > i doped one atom on carbon nanotube in few positions. > > how understand which position is good? > > thanks > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > -- > ###-> Arles V. <-### > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111008/381206a8/attachment-0001.htm > > -- > > Message: 5 > Date: Sat, 8 Oct 2011 22:07:46 +0200 > From: Paolo Giannozzi > Subject: Re: [Pw_forum] problems with pp.x for parallel processing > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset=US-ASCII; format=flowed > > There is definitely some problem with k-point parallelization > (-npool option) in pp.x. However, it worked for me if the > "wf_collect" option is used and pp.x is launched without > k-point parallelization > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 52, Issue 17 > > Hi,i study(8,0) carbon nanotube and it's DOS plot show it is a metal?what the problem i did vc-relax whith DEGAUSS 0.01 and 0.003 but dos plot was metal? what is role of pseudopotentials in this problem?i use c.pz-rrkjus.upf -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111009/b12270b1/attachment-0001.htm
[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?
Dear QE developer and users: I am using QE 4.3.2 to calculate phonon and thermaldynamis properties of materials. These days, I need to find the Gibbs (or Helmholtz) Free energy of carbon. Thus, I compared diamond and graphite phases at 0K. As a result, graphite provides lower energy per carbon atom (about 0.3eV/atom lower than of diamond). However, the phonon dispersion result shows that the imaginary frequency occurred at Gamma, H, A and K, so it is impossible by using QHA to find the vibrational free energy at specified temperature. The graphite model I used is: ibrav = 0 , celldm(1) = 1.889725989 , CELL_PARAMETERS 2.130421558318710 -1.22460182690 0.000 0.000 2.459998920365380 0.000 0.000 0.000 6.800 ATOMIC_POSITIONS crystal C 0. 0. 0.2500 C 0. 0. 0.7500 C 0.3330 0.6669 0.2500 C -0.3330 -0.6669 0.7500 Is there any other methods or models can calculate the free energy of graphite at specified temperature? Any suggestion will be welcome. Thanks. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111009/62e49347/attachment.htm
[Pw_forum] Is it possible to calculate free energy of graphite at specified temperature?
no because it is not valid for negative frequncy in phonon spectrum 2011/10/9 GAO Zhe > Dear QE developer and users: > I am using QE 4.3.2 to calculate phonon and thermaldynamis properties of > materials. These days, I need to find the Gibbs (or Helmholtz) Free energy > of carbon. Thus, I compared diamond and graphite phases at 0K. As a result, > graphite provides lower energy per carbon atom (about 0.3eV/atom lower than > of diamond). > However, the phonon dispersion result shows that the imaginary frequency > occurred at Gamma, H, A and K, so it is impossible by using QHA to find the > vibrational free energy at specified temperature. > The graphite model I used is: > *ibrav = 0 , > celldm(1) = 1.889725989 , > CELL_PARAMETERS > 2.130421558318710 -1.22460182690 0.000 > 0.000 2.459998920365380 0.000 > 0.000 0.000 6.800 > ATOMIC_POSITIONS crystal > C 0. 0. 0.2500 > C 0. 0. 0.7500 > C 0.3330 0.6669 0.2500 > C -0.3330 -0.6669 0.7500* > Is there any other methods or models can calculate the free energy of > graphite at specified temperature? > Any suggestion will be welcome. > Thanks. > > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > > > ___ > 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/20111009/40c5d362/attachment.htm
[Pw_forum] problem in calculation by 4.2.1 version
Dear all
Beforehand, i did calculation about NO molecule in gas phase by pw.x
version 4.0 , when tried to repeat my calculation by 4.2.1 version
with the same input file, it emerged problem and stopped calculation
with this message:
---
Bad data for namelist object starting_magnetization
namelist read: misplaced= sign
bad data for namelist object starting_magnetization
stop 2
--
the input file is :
&CONTROL
calculation = "scf",
title= " ",
prefix = "nag1",
pseudo_dir = "/home/f/espresso-4.0/pseudo",
outdir = "/home/f/tmp",
/
&SYSTEM
ibrav = 1,
celldm(1) = 25,
nat = 2,
ntyp = 2,
ecutwfc = 60,
ecutrho = 400,
nosym = .true.,
nspin = 2 ,
starting_magnetization(1)= 0.5,
multiplicity= 2 ,
/
&ELECTRONS
conv_thr= 1.D-7,
mixing_beta = 0.7D0,
/
&IONS
/
ATOMIC_SPECIES
N 1.00 N.pbe-rrkjus.UPF
O 1.00 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS
N 0.00.00.00 0 0
O 0.00.00.088483035
K_POINTS {automatic}
1 1 1 0 0 0
why this problem is happend ?
thank you in advance
yaldaa k
chemistry teacher
dehkhoda highschool
hendijan
[Pw_forum] species list in "set_hubbard_l.f90" and "tabd.f90"
Dear AlL, I checked the list of species in 2 files "set_hubbard_l.f90" and "tabd.f90." The list does not contain transition atoms and La with configuration of d^1. Is there any reason why those species are not included? Thank you, Trinh Vo Computing group JPL/CalTech -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111009/cad1b9c8/attachment.htm
