[Pw_forum] vdW force in mm_dispersion.f90 and Van der Waals functional
Dear PWSCF developers. I want to evaluate the force from vdW interaction and compare the DFT-D and vdW functional implemented in PWSCF. Then, I saw the source code of mm_dispersion.f90, the implementation of DFT-D. I found in force_london in mm_dispersion Modules, a condition IF (ata /= atb) THEN ENDIF But, if ata ==atb ( same atom in the system), there must be a contribution of vdW force from the periodic images of the same atom (index =ata=atb) within the cutoff radius of vdW, I think the condition (if ata/=atb) drops such a contribution. And in CVS version of PWSCF implementation of vdW functional in vDW_DF Modules, it seems there is a stress calculation function, but still no force calculation function within non-local vdW functional. Are there plan to implement the force from vdW interaction within SCF scheme. Sincerely. Yukihiro Okuno.
[Pw_forum] vdW force in mm_dispersion.f90 and Van der Waals functional
Dear Yukihiro Okuno, I don't know about the mm_dispersion part, however, as far as I know, reliable force&stress calculations with the vdW-DF are implemented in the CVS version. emine kucukbenli, phd student, sissa, italy Quoting yukihiro_okuno at fujifilm.co.jp: > > > And in CVS version of PWSCF implementation of vdW functional in vDW_DF > Modules, > > it seems there is a stress calculation function, but still no force > calculation function > > within non-local vdW functional. Are there plan to implement the force > from vdW > > interaction within SCF scheme. > > > Sincerely. > > Yukihiro Okuno. > SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
[Pw_forum] gibbs free energy
Dear Professor Marzari, Thank you so much for your reply. The references you suggested to me are very helpful. Best, Eric. On 02/05/2011 08:31 AM, Nicola Marzari wrote: > On 2/5/11 3:04 PM, Eric Germaneau wrote: >> Dear all, >> >> I'm new in using DFT codes and especially pwscf. >> I'd like to calculate the Gibbs free energy of a crystal as function of >> temperature in order to study it's stability. >> How would you proceed? >> I thank you in advance, >> >> Eric. >> > > > Hi Eric, > > Gibbs is E+PV-TS - the enthalpy term is easy (pwscf deals e.g. > with constant pressure calculations, or you could just calculate the > equation of state and from that the enthalpy), and for the entropy > the most relevant part is the vibrational entropy, that you could > e.g. calculate in the harmonic or quasiharmonic approximations. > > Have a look at e.g. the papers of Dario Alfe and Mike Gillan > (~1998-2005) - some of them deal with the more complex problem of > calculating the free energies of liquid and solid iron, but I > believe there was one dealing just with solid-solid transformations. > > A brief tutorial on quasiharmonic is also in our PRB 71, 205214 (2005) > > Best, > > nicola > -- /Be the change you wish to see in the world / ? Mahatma Gandhi ? Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn> College of Physical Sciences Graduate University of ChineseAcademy of Sciences Yuquan Road 19A Beijing 100049 China /Please consider the environment before printing this email. Consid?rez svp l'environnement avant d'imprimer cet email. / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110209/c1be5ef1/attachment.htm
[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials
Moin,
I discovered a problem in the calculation of the ILDOS (plot_num=10) in pp.x,
version 4.2.1, when ultrasoft pseudopotentials are used.
In principle, setting emin to -\infty and emax to E_{Fermi}, the ILDOS should
be identical to the total charge density (except for small differences due to
the smeared occupations around E_Fermi in the density).
This is true if one uses norm-conserving pseudopotentials.
In the case of ultrasoft pseudopotentials, the resulting ILDOS values are of
an unreasonable range (-41 to +240), while the density is in good agreement
with the ncpp-case (only differences coming from the differnces in
valence/core partition).
Is this a known problem?
--
Mit freundlichen Gr??en
Henning Glawe
Max-Planck-Institut f?r Mikrostrukturphysik
Weinberg 2, 06120 Halle (Saale), Germany http://www.mpi-halle.de/~theory
Phone: +49-345-5582-613 Fax: +49-345-5511223 Email: glawe at mpi-halle.de
[Pw_forum] vdW force in mm_dispersion.f90 and Van der Waals functional
Dear Yukihiro Okuno, by symmetry the DFT-D contribution to the forces on atom na due to its periodic images is zero. As said previously forces and stress are implemented within vdW-DF. Actually forces need no specific implementation as via Hellmann-Feynman theorem only derivatives of the external potential is needed. Stress has been implemented (by Riccardo Sabatini in SISSA) and is currently in the cvs version. stefano On 02/09/2011 02:31 AM, Emine Kucukbenli wrote: > Dear Yukihiro Okuno, > I don't know about the mm_dispersion part, however, as far as I know, > reliable force&stress calculations with the vdW-DF are implemented in > the CVS version. > > emine kucukbenli, phd student, sissa, italy > > Quoting yukihiro_okuno at fujifilm.co.jp: > >> >> And in CVS version of PWSCF implementation of vdW functional in vDW_DF >> Modules, >> >> it seems there is a stress calculation function, but still no force >> calculation function >> >> within non-local vdW functional. Are there plan to implement the force >> from vdW >> >> interaction within SCF scheme. >> >> >> Sincerely. >> >> Yukihiro Okuno. >> > > > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] Wrong ELF values
* Hi, 0http://en.wikipedia.org/wiki/Electron_localization_function and the real Refs. cited there. Regarding the problem of not having the augmentation charge, nor the core charge., Claudia, just take care not to get any conclusion fom the ELF values at points that are within the cutoff radii of the pseudopotentials. Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenende<http://fisica.ciencias.uchile.cl/~emenendez> z what happens is that 1 and 0.5 are values with interpretation, and values close to 0 not, as far (rather near) as I know. Paolo Giannozzi* giannozz at democritos.it *Tue Feb 8 20:43:44 CET 2011* - Previous message: [Pw_forum] Wrong ELF values<http://www.democritos.it/pipermail/pw_forum/2011-February/019300.html> - Next message: [Pw_forum] Why does dos.x look for evc.dat files?<http://www.democritos.it/pipermail/pw_forum/2011-February/019301.html> - *Messages sorted by:* [ date ]<http://www.democritos.it/pipermail/pw_forum/2011-February/date.html#19303> [ thread ]<http://www.democritos.it/pipermail/pw_forum/2011-February/thread.html#19303> [ subject ]<http://www.democritos.it/pipermail/pw_forum/2011-February/subject.html#19303> [ author ]<http://www.democritos.it/pipermail/pw_forum/2011-February/author.html#19303> -- On Feb 8, 2011, at 18:42 , Claudia Loyola wrote: >* the problem is that the ELF values are between -0.2092 and 1.2504*>* for one >case and for the others is like the same, and not between 0*>* and 1 as the >theory goes. I do not understand what I am doing wrong...* maybe nothing: there have been other reports of funny results with elf. In particular:http://www.democritos.it/pipermail/pw_forum/2010-October/018460.html So, who is right: 0http://www.democritos.it/pipermail/pw_forum/attachments/20110209/50c1e880/attachment.htm
[Pw_forum] Wrong ELF values
this is very strange because the elf code define it as d = fac / rho%of_r(i,1)**(5d0/3d0) * (kkin(i)-0.25d0*tbos(i)/rho%of_r(i,1)) elf (i) = 1.0d0 / (1.0d0 + d**2) which is by definition 0 Dear Q-Espresso team, > > I have a problem with ELF calculation. Let me explain it, I calculated the > ELF (electron localization function), for four different structures, in > different planes of the structure, and with Xcrysden I visualized them, the > problem is that the ELF values are between -0.2092 and 1.2504 for one case > and for the others is like the same, and not between 0 and 1 as the theory > goes. I do not understand what I am doing wrong... > The charge density and the ELF calculation looks really good in each plane, > but the values of the ELF are incorrect. > What do you think is the problem? > If you can help me, I will be very grateful! :D > > Thanks in advance! > Claudia Loyola > > > ___ > 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/20110209/b572fc8d/attachment.htm
[Pw_forum] help electronic band structure of GaAsN
Hello all, I have tried to calculate band structure of GaAsN, but my
calculation is always giving the same energy values at Gamma and X point, my
program is as follow, I change lots of expression in program, but the results
are always same, energy values of Gamma and X same.
#!/bin/tcsh
set DIR =
"$HOME/espresso-4.2.1/WORK/Paper_2010/ZB_GaAsN/GaAs_25_N_75/ELECTRONIC/"
cd $DIR
cat > scf.in << EOF
GaAsN
GaAsN
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='GaAsN',
pseudo_dir ='$HOME/espresso-4.2.1/pseudo/',
outdir='$HOME/bgyx/GaAsN_el25/'
/
&system
ibrav= 1, celldm(1)= 9.030,
nat=8, ntyp=3,
ecutwfc =40.00,
/
&electrons
conv_thr = 1.0d-12,
mixing_beta = 0.700,
/
ATOMIC_SPECIES
Ga 69.723Ga.pz-bhs.UPF
As 74.922As.pz-bhs.UPF
N14.007 N.pz-van_ak.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
Ga 0.50 0.50 0.00
N 0.75 0.75 0.25
Ga 0.50 0.00 0.50
N 0.75 0.25 0.75
Ga 0.00 0.50 0.50
N 0.25 0.75 0.75
K_POINTS {automatic}
12 12 12 0 0 0
EOF
$HOME/espresso-4.2.1/bin/./pw.x
$HOME/espresso-4.2.1/WORK/Paper_2010/ZB_GaAsN/GaAs_25_N_75/ELECTRONIC/P.out
cat > nscf.in << EOF
GaAsN
GaAsN
&control
calculation='nscf'
restart_mode='from_scratch',
prefix='GaAsN',
pseudo_dir ='$HOME/espresso-4.2.1/pseudo/',
outdir='$HOME/bgyx/GaAsN_el25/'
/
&system
ibrav= 1, celldm(1)= 9.030,
nat=8, ntyp=3,
ecutwfc =40.0, nbnd=20,
/
&electrons
conv_thr = 1.0d-12,
mixing_beta = 0.700,
/
ATOMIC_SPECIES
Ga 69.723Ga.pz-bhs.UPF
As 74.922As.pz-bhs.UPF
N14.007 N.pz-van_ak.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
Ga 0.50 0.50 0.00
N 0.75 0.75 0.25
Ga 0.50 0.00 0.50
N 0.75 0.25 0.75
Ga 0.00 0.50 0.50
N 0.25 0.75 0.75
K_POINTS
101
0.000.000.008.00
0.0250000.0250000.008.00
0.050.050.008.00
..
..
..
..
0.4750000.4750000.4750008.00
0.500.500.508.00
EOF
$HOME/espresso-4.2.1/bin/./pw.x
$HOME/espresso-4.2.1/WORK/Paper_2010/ZB_GaAsN/GaAs_25_N_75/ELECTRONIC/ELEC.out
I will wait your help.
Thanks
Best regards,
Res. As. Battal Gazi Yal??n
Sakarya Uni.
Phys. Dep.
Turkiye
___
Bu e-posta, SA? CAWIS WebMail kullan?larak g?nderilmi?tir :
http://www.mail.sakarya.edu.tr/
Sakarya ?niversitesi ile ilgili bilgi, haber ve duyurular i?in :
http://www.sakarya.edu.tr/
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[Pw_forum] Fortran Runtime error: bad real number in item 1 of list input
Guys, I am sorry to bother you with my electron phonon calculations again. I am trying to do my calculations for a different system of bilayer graphene but I get errors like: At line 356 of file q2r.f90 (Unit 51 "a2Fq2r.51") Traceback: not available, compile with -ftrace=frame or -ftrace=full Fortran Runtime error: bad real number in item 1 of list input when running q2r.x and At line 1659 of file matdyn.f90 (Unit 51 "a2Fmatdyn.61") Traceback: not available, compile with -ftrace=frame or -ftrace=full Fortran Runtime error: End of File when running matdyn.x I do not know what is going on. I tried the same calculations with a smaller grid before and everything went fine Regards Elie Moujaes University of Nottingham NG7 2RD UK -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110209/81944919/attachment.htm
[Pw_forum] pp.x and dos.x crashes with "memory allocation"
Try seeing if your memory is actually being used using something like vmstat -a -S M 5 5 ignore the first line and check for active memory, which is more meaningful in this case for virtual memory kernels. If it is too big, you'll start swapping, if you run out of swap you'll see that kind of errors. And this forum is definitely not the place to ask this question. Best, Baris 2011/2/8 Eyvaz Isaev > Dear Pari, > > > > I have been sending emails for months to all the QE email address, but > nobody sent a reply yet, > > although I subscribed for the forum. > > Please just let me tell you that nobody from the forum is obliged to > answer any question, there are only volunteers. If one has time and have an > experience with the similar problem then he can share with this info. > > Regarding the problem: have you tried using a smaller k-points set? How big > is your structure? Have you tried different compilers? > > Bests, > Eyvaz > --- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > -- > *From:* pari shok > *To:* q-e-developers at qe-forge.org > *Cc:* eyvaz_isaev at yahoo.com > *Sent:* Tue, February 8, 2011 5:11:54 PM > *Subject:* pp.x and dos.x crashes with "memory allocation" > > Dear All, > I have a problem and I really really appreciate if anybody could help me. > I downloaded QE in two machines: > intel (R) pentium (R) 4 cpu 3 GHz with total memory 2GB, and > intel (R) core (TM) i7 cpu 870 @2.93 GHz, with 4GB total memory. > everything is working perfectly well with the first machine (with > espresso-4.1.2), but dos.x and pp.x both crash with "out of memory/ memory > allocation" error in the second machine for big structures (espresso-4.2.1 > and espresso-4.2). It should be noted that pw.x works properly and the > "memory allocation" error happens just for dos and post processing. > I downloaded ATLAS and modified "make.sys" accordingly but it didn't help. > I used "ulimit -s unlimited" command, it didn't help either. > I have been sending emails for months to all the QE email address, but > nobody sent a reply yet, although I subscribed for the forum. > I would be thankful if anyone of you could help me in this regard. > Thanks a lot. > Pari Shok, > PhD candidate > UMD > > > ___ > 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/20110209/65db605d/attachment.htm
[Pw_forum] Specific Heat
Dear all pwscf users I'm new in QE package. I want to ask if it is possible calculate a specific heat whit QE? I looking in the Manual and in the examples and I can't found anything about this property. ___ Pw_forum mailing list Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> http://www.democritos.it/mailman/listinfo/pw_forum -- Ibarra Hern?ndez Wilfredo Master student in Materials Science Cinvestav Unidad Qu?retaro Qu?retaro, M?xico -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110209/0d764089/attachment.htm
[Pw_forum] Specific Heat
On 2/9/11 4:15 PM, Wilfredo Ibarra Hernandez wrote: > Dear all pwscf users > > I'm new in QE package. I want to ask if it is possible calculate a > specific heat whit QE? > > I looking in the Manual and in the examples and I can't found anything > about this property. > Dear Wilfredo, if you google specific heat quantum espresso , you get everything you could possibly want, including QHA in the QE-Forge, and http://www.fisica.uniud.it/~giannozz/Papers/QHA.pdf nicola -- Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford Chair of Materials Modelling Director, Materials Modelling Laboratory nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM
[Pw_forum] Specific Heat
Thanks you for your quick answer and sorry for than obvious questions. I'll looking better the next time before write. Thanks again. On 09/02/11 10:20, Nicola Marzari wrote: > On 2/9/11 4:15 PM, Wilfredo Ibarra Hernandez wrote: >> Dear all pwscf users >> >> I'm new in QE package. I want to ask if it is possible calculate a >> specific heat whit QE? >> >> I looking in the Manual and in the examples and I can't found anything >> about this property. >> > > > Dear Wilfredo, > > > if you google specific heat quantum espresso , you get everything > you could possibly want, including QHA in the QE-Forge, and > http://www.fisica.uniud.it/~giannozz/Papers/QHA.pdf > > > nicola > > > -- > Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford > Chair of Materials Modelling Director, Materials Modelling Laboratory > nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM -- Ibarra Hern?ndez Wilfredo Master student in Materials Science Cinvestav Unidad Qu?retaro Qu?retaro, M?xico
[Pw_forum] Fortran Runtime error: bad real number in item 1 of list input
On Feb 9, 2011, at 15:12 , Elie Moujaes wrote: > At line 356 of file q2r.f90 (Unit 51 "a2Fq2r.51") > [...] Fortran Runtime error: bad real number in item 1 of list input this tells you which line of which code has trouble reading which line of which file. What about having a look ? --- 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] help electronic band structure of GaAsN
On Feb 9, 2011, at 12:48 , Battal Gazi YAL?IN wrote: > my calculation is always giving the same energy values > at Gamma and X point than I would first of all check if what you call the "X point" is really the X point or if it is equivalent to Gamma... 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] Specific Heat
Hi, In addition to Nicola's reply, just have a look at QHA suite in QE 4.2. Any questions/comments, please contact me. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com - Original Message From: Wilfredo Ibarra Hernandez To: Nicola Marzari Cc: PWSCF Forum Sent: Wed, February 9, 2011 5:24:49 PM Subject: Re: [Pw_forum] Specific Heat Thanks you for your quick answer and sorry for than obvious questions. I'll looking better the next time before write. Thanks again. On 09/02/11 10:20, Nicola Marzari wrote: > On 2/9/11 4:15 PM, Wilfredo Ibarra Hernandez wrote: >> Dear all pwscf users >> >> I'm new in QE package. I want to ask if it is possible calculate a >> specific heat whit QE? >> >> I looking in the Manual and in the examples and I can't found anything >> about this property. >> > > > Dear Wilfredo, > > > if you google specific heat quantum espresso , you get everything > you could possibly want, including QHA in the QE-Forge, and > http://www.fisica.uniud.it/~giannozz/Papers/QHA.pdf > > > nicola > > > -- > Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford > Chair of Materials Modelling Director, Materials Modelling Laboratory > nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM -- Ibarra Hern?ndez Wilfredo Master student in Materials Science Cinvestav Unidad Qu?retaro Qu?retaro, M?xico ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum Expecting? Get great news right away with email Auto-Check. Try the Yahoo! Mail Beta. http://advision.webevents.yahoo.com/mailbeta/newmail_tools.html
[Pw_forum] Specific Heat
Thanks I'm watching this now, looks very well Then I'll run it, I will let you know if I have any question or comments. And thanks for your disposition. On 09/02/11 12:31, Eyvaz Isaev wrote: > Hi, > > In addition to Nicola's reply, just have a look at QHA suite in QE 4.2. > > Any questions/comments, please contact me. > > Bests, > Eyvaz. > > --- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > > Theoretical Physics Department, Moscow State Institute of Steel& Alloys, > Russia, > > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > - Original Message > From: Wilfredo Ibarra Hernandez > To: Nicola Marzari > Cc: PWSCF Forum > Sent: Wed, February 9, 2011 5:24:49 PM > Subject: Re: [Pw_forum] Specific Heat > > Thanks you for your quick answer and sorry for than obvious questions. > > I'll looking better the next time before write. > > Thanks again. > > > > > On 09/02/11 10:20, Nicola Marzari wrote: > >> On 2/9/11 4:15 PM, Wilfredo Ibarra Hernandez wrote: >> >>> Dear all pwscf users >>> >>> I'm new in QE package. I want to ask if it is possible calculate a >>> specific heat whit QE? >>> >>> I looking in the Manual and in the examples and I can't found anything >>> about this property. >>> >>> >> >> Dear Wilfredo, >> >> >> if you google specific heat quantum espresso , you get everything >> you could possibly want, including QHA in the QE-Forge, and >> http://www.fisica.uniud.it/~giannozz/Papers/QHA.pdf >> >> >> nicola >> >> >> -- >> Prof Nicola MarzariDepartment of MaterialsUniversity of Oxford >> Chair of Materials Modelling Director, Materials Modelling Laboratory >> nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM >> > > -- Ibarra Hern?ndez Wilfredo Master student in Materials Science Cinvestav Unidad Qu?retaro Qu?retaro, M?xico
[Pw_forum] Energy calculation for single carbon atom
Hi Everyone,
I'm trying to run the total energy calculation for a simple cubic of
carbon, in which i'm using the lattice constant of 40 Bohrs (a.u) and the E
cut off of 30 Ryd. this should be a very simple calculation. when I used
K-points of 10x10x10, the calculation worked fine. However, I then wanna try
with the K point of {gamma} and it kept giving me the error of " 1
eigensvalue is not converged". So my question is would you look at the input
file and the (not-finished) out put file and let me know what might have
been my mistakes?
Thank you and have a great week,
--
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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[Pw_forum] Energy calculation for single carbon atom
Hi Tram,
Please have a look at the User's Guide first:
http://www.quantum-espresso.org/user_guide/node50.html#SECTION0001110240
Best wishes,
Changru
> Hi Everyone,
> I'm trying to run the total energy calculation for a simple cubic of
> carbon, in which i'm using the lattice constant of 40 Bohrs (a.u) and the
> E
> cut off of 30 Ryd. this should be a very simple calculation. when I used
> K-points of 10x10x10, the calculation worked fine. However, I then wanna
> try
> with the K point of {gamma} and it kept giving me the error of " 1
> eigensvalue is not converged". So my question is would you look at the
> input
> file and the (not-finished) out put file and let me know what might have
> been my mistakes?
>
> Thank you and have a great week,
>
>
>
> --
> 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
>
--
Changru Ma, PhD Student
SISSA and Theory at Elettra Group
email: crma at sissa.it
SISSA Webmail https://webmail.sissa.it/
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[Pw_forum] Energy calculation for single carbon atom
for isolated atom, you need to perform spin-polarized DFT, and also
you need to fix occupation number by using Hund's rule(use occupations
card).
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Wed, Feb 9, 2011 at 2:56 PM, Changru Ma wrote:
> Hi Tram,
>
> Please have a look at the User's Guide first:
>
> http://www.quantum-espresso.org/user_guide/node50.html#SECTION0001110240
>
> Best wishes,
> Changru
>
>> Hi Everyone,
>> ? ? ?I'm trying to run the total energy calculation for a simple cubic of
>> carbon, in which i'm using the lattice constant of 40 Bohrs (a.u) and the
>> E
>> cut off of 30 Ryd. ?this should be a very simple calculation. when I used
>> K-points of 10x10x10, the calculation worked fine. However, I then wanna
>> try
>> with the K point of {gamma} and it kept giving me the error of " 1
>> eigensvalue is not converged". So my question is would you look at the
>> input
>> file and the (not-finished) out put file and let me know what might have
>> been my mistakes?
>>
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>> Tram Bui
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>> M.S. Materials Science & Engineering
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> Changru Ma, PhD Student
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> email: crma at sissa.it
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[Pw_forum] Wrong ELF values
Hello, First, thanks for your answers. I tried in another machine (with the same version 4.2.1) and the result are different, but are still out of range, first I obtained: [-0.2092:1.2504] and now [-0.1951:0.981], I ran the same scf and elf input file, but in different machines. The range is the "thermometer" that shows xcrysden?, right? maybe I am missing something... :( Thanks a lot! Claudia Loyola On Wed, Feb 9, 2011 at 3:53 AM, Stefano de Gironcoli wrote: > this is very strange because the elf code define it as > > d = fac / rho%of_r(i,1)**(5d0/3d0) * > (kkin(i)-0.25d0*tbos(i)/rho%of_r(i,1)) > elf (i) = 1.0d0 / (1.0d0 + d**2) > > which is by definition 0 are your results reproducible ? have you tried on another machine. > please provide a simple test case. > > stefano > > > > On 02/08/2011 06:42 PM, Claudia Loyola wrote: > > Dear Q-Espresso team, > > I have a problem with ELF calculation. Let me explain it, I calculated the > ELF (electron localization function), for four different structures, in > different planes of the structure, and with Xcrysden I visualized them, the > problem is that the ELF values are between -0.2092 and 1.2504 for one case > and for the others is like the same, and not between 0 and 1 as the theory > goes. I do not understand what I am doing wrong... > The charge density and the ELF calculation looks really good in each plane, > but the values of the ELF are incorrect. > What do you think is the problem? > If you can help me, I will be very grateful! :D > > Thanks in advance! > Claudia Loyola > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Claudia Loyola Canales Postdoc in Computational Physics Iowa State University Iowa, USA http://www.lpmd.cl/claudial <http://www.lpmd.cl/claudial>http://www.lpmd.cl http://cosmic.mse.iastate.edu/ http://www.gnm.cl -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110209/99e6cc0f/attachment-0001.htm
