[Pw_forum] Pseudopotentials with negative "Max angular momentum component"?
On Jul 29, 2009, at 20:32 , J. J. Ramsey wrote: > I noticed that some of the pseudopotentials on the QE website > [...] have "-1" as the value of the max. angular momentum > component in the PP_HEADER section. It's unclear [...] > what this is supposed to mean. local pseudopotentials, i.e. no nonlocal part. Lmax = 0 means s local part P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Does anybody have the same problem for the relax calculation about the atom force
On Jul 29, 2009, at 21:02 , ?? wrote: > Can you tell me which type of Pseudopotential you were using? can you read? > > Can you tell me which pseudopotential are you using? > > those on the quantum espresso web site --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Does anybody have the same problem for the relax calculation about the atom force
On Jul 29, 2009, at 20:03 , ?? wrote: > Can you tell me which pseudopotential are you using? those on the quantum espresso web site P. -- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] IMPORTANT ANNOUNCEMENT
Dear All, it is my pleasure to announce the forthcoming appearance on Journal of Physics Condensed Matter of a paper reporting on the current status of the Quantum ESPRESSO project. The final draft of the paper is available on aXiv: http://arxiv.org/abs/0906.2569v2 The provisional reference of the paper is: P. Giannozzi et al., J. Phys.: Condens. Matt. (2009), in press; arXiv: 0906.2569v2 [cond-mat.mtrl-sci]. Please, quote it whenever you publish results obtained using the Quantum ESPRESSO distribution. We will keep you updated as to when a final bibliographic reference will be available. Thank you for being part of our community. Stefano Baroni --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
[Pw_forum] Wavefunction file
Caloma Trumica wrote: > I do not want to save down the wavefunction file after running PWSCF. disk_io='none' in namelist &control P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] Wavefunction file
In data 29 luglio 2009 alle ore 17:28:16, Caloma Trumica ha scritto: > I do not want to save down the wavefunction file after running PWSCF. Dear Caloma, I'm pasting an extract from Doc/INPUT_PW.txt: Variable: disk_io Type: CHARACTER Default:'default' Description:Specifies the amount of disk I/O activity 'high':save all data at each SCF step 'default': save wavefunctions at each SCF step unless there is a single k-point per process 'low' :store wfc in memory, save only at the end 'none':do not save wfc, not even at the end If restarting from an interrupted calculation, the code will try to figure out what is available on disk. The more you write, the more complete the restart will be. "wfc" stands for wavefunctions best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] Not getting right Band structure
wing quantities? in the??? > increments > kinetic-energy cutoff? ???=? ? ? 40.? Ry to 60 >? ? ? charge density cutoff? ???=? ???250.? Ry to 400 > But still the warnings are there. It is not a big increment of the cutoff that will solve this problem, but? a small increment or nr1, nr2 nr3 cheers, and good work -- Lorenzo Paulatto SISSA? &? DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www:???http://people.sissa.it/~paulatto/ ? ???*** save italian brains *** ? http://saveitalianbrains.wordpress.com/ ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum See the Web's breaking stories, chosen by people like you. Check out Yahoo! Buzz. http://in.buzz.yahoo.com/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090729/40d20325/attachment-0001.htm
[Pw_forum] Does anybody have the same problem for the relax calculation about the atom force
A faster version of your input (with just 1 k-point) works on my PC P. -- Paolo Giannozzi, Democritos and University of Udine, Italy -- next part -- A non-text attachment was scrubbed... Name: scf.out.gz Type: application/x-gzip Size: 12462 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090729/ea59a384/attachment-0001.bin
[Pw_forum] Not getting right Band structure
Dear Neel Singh,
your input specifies ibrav=1 (that is Simple Cubic): only the value of a is
taken in consideration while b and c are discarded. If you want an orthorombic
structure the proper ibrav is another one. (ibrav=6 if I remember
correctly, but please check).
have you tried to visualize your structure by xcrysdens to check it is ok?
is the system magnetic ? if so you need to specify some starting
magnetization.
best regrads,
stefano de Gironcoli - SISSA and DEMOCRITOS
Quoting Neel Singh :
> Hi sir,
>
> ?Sir i have calculated the band structure of YVO4? and it is coming
> as near about 0.5 ev .. sir as suggested by you in earlier reply that
>
>> means band gap at gamma = 0.3058-(-8.9833)=? 8.2891
>> ? which is very large ??
>
> Not necessarily, the offset of band in a periodic system is arbitrary. You?
> need to know where you Fermi energy is, or which are the HOMO and LUMO of?
> your system to find the gap.
>
> I have calculated Fermi energy and it is coming as 6.108. The band
> gap of YVO4 is 3.9 eV experimental and DFT calculates the band gap
> as nearly half i..e. it should come as 1.8 eV approx. Please help..
> Thanks In advance.My Input files are listed below...
>
> SCF INPUT
> ===
>
> ?&control
> ??? calculation='scf',
> ??? restart_mode='from_scratch',
> ??? prefix='yvo'
> ??? pseudo_dir = '/home/physics/pseudo/',
> ??? outdir='/home/physics/work/yvo/temp'
> ?/
> ?&system
> ??? ibrav =1, a=7.118300514, b= 7.118300514, c=6.289300454
> , nat =24, ntyp= 3,? ecutwfc = 40.0,ecutrho=300,
> ?occupations='smearing', smearing='mp', degauss=0.01,
>
>
> ?/
> ?&electrons
> ??? mixing_beta = 0.7
> ??? diagonalization = 'david'
> ??? conv_thr =? 1.0e-6
> /
> ?&ions
> ?/
>
> ATOMIC_SPECIES
> ? Y 88.90585 Y.pbe-nsp-van.UPF
> ? V 50.9415? V.pbe-sp-van.UPF
> ? O 15.9994? O.pbe-van_ak.UPF
> ATOMIC_POSITIONS {angstrom}
> Y 0.0?? 5.338725356??? 0.786162553
> /
> /
>
> K_POINTS {automatic}
> ? 4 4 4 0 0 0
> ===
> ?? Bands Input
> ==
>
>
> ?&control
> ??? calculation='bands'
> ??? pseudo_dir = '/home/physics/pseudo/',
> ??? outdir='/home/physics/work/yvo/temp',
> ??? prefix='yvo',
> ?
> ?/
> ?&system
> ??? ibrav =1, a=7.118300514, b= 7.118300514, c=6.289300454, nat=24, ntyp=3,
> ecutwfc = 40.0,ecutrho=300, occupations='smearing', smearing='mp',
> degauss=0.01, nbnd= 115,
> ???
> ?/
> ?&electrons
> ?? mixing_beta=0.7
> ?? conv_thr=1.0e-6
> ?diagonalization = 'david'
> /
> &ions
> ?/
>
> ATOMIC_SPECIES
> ?Y?? 88.90585 Y.pbe-nsp-van.UPF
> ? V? 50.9415? V.pbe-sp-van.UPF
> ? O 15.9994? O.pbe-van_ak.UPF
> ATOMIC_POSITIONS {angstrom}
> Y 0.0?? 5.338725356??? 0.786162553
> \
> \
> K_POINTS
> ?26
> 0.000 0.000 0.000? 1
> 0.000 0.000 0.125? 1
> 0.000 0.000 0.250? 1
> 0.000 0.000 0.375? 1
> 0.000 0.000 0.500? 1
> 0.125 0.125 0.500? 1
> 0.250 0.250 0.500? 1
> 0.375 0.375 0.500? 1???
> 0.500 0.500 0.500? 1
> 0.500 0.500 0.333? 1
> 0.500 0.500 0.166? 1
> 0.500 0.500 0.000? 1
> 0.375 0.375 0.000? 1
> 0.250 0.250 0.000? 1
> 0.125 0.125 0.000? 1
> 0.000 0.000 0.000? 1
> 0.000 0.000 0.166? 1???
> 0.000 0.000 0.333? 1
> 0.000 0.166 0.500? 1??
> 0.000 0.333 0.500? 1???
> 0.000 0.500 0.500? 1
> 0.000 0.500 0.333? 1
> 0.000 0.500 0.166? 1
> 0.000 0.500 0.000? 1
> 0.000 0.333 0.000? 1
> 0.000 0.166 0.000? 1
>
> ===
> ?&inputpp
> ??? prefix? = 'yvo'
> ??? outdir = '/home/physics/work/yvo/temp'
> ??? filband = 'yvobands.dat'
> /
>
> Plotband INPUTS
> ===
> yvobands.dat
> -10? 12
> yvobands.xmgr
> yvobands.ps
> 6.1088
> 1.0? 0.00
>
>
>
> With regards,
> Neel Singh
> Univeristy of Delhi
> --- On Tue, 28/7/09, Lorenzo Paulatto wrote:
>
> From: Lorenzo Paulatto
> Subject: Re: [Pw_forum] Not getting right Band structure
> To: "PWSCF Forum"
> Date: Tuesday, 28 July, 2009, 10:07 AM
>
> In data 28 luglio 2009 alle ore 11:54:14, Neel Singh?
> ha scritto:
>> means band gap at gamma = 0.3058-(-8.9833)=? 8.2
[Pw_forum] Does anybody have the same problem for the relax calculation about the atom force
I also runned the 1 1 1 kpoints here, still the same problem. Can you tell me which type of Pseudopotential you were using? I use all PBE pseudo Thanks! Wen On Wed, Jul 29, 2009 at 11:20 AM, Paolo Giannozzi wrote: > > On Jul 29, 2009, at 20:03 , ?? wrote: > > > Can you tell me which pseudopotential are you using? > > those on the quantum espresso web site > > P. > -- > Paolo Giannozzi, Dept of Physics, University of 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 > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090729/be19f944/attachment.htm
[Pw_forum] Pseudopotentials with negative "Max angular momentum component"?
I noticed that some of the pseudopotentials on the QE website (e.g. http://www.quantum-espresso.org/pseudo/1.3/UPF/H.pz-vbc.UPF, http://www.quantum-espresso.org/pseudo/1.3/UPF/H.tpss-mt.UPF) have "-1" as the value of the max. angular momentum component in the PP_HEADER section. It's unclear from the page on the UPF format (http://www.quantum-espresso.org/wiki/index.php/Unified_pseudopotential_format) what this is supposed to mean. What is that negative value supposed to indicate? University of Akron Civil Engineering Department
[Pw_forum] Wavefunction file
Dear All, I do not want to save down the wavefunction file after running PWSCF. How can I set the input file to realize this, thanks. Caloma Trumica University of Washington -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090729/ae0f4a10/attachment.htm
[Pw_forum] Does anybody have the same problem for the relax calculation about the atom force
Thanks Paolo, Can you tell me which pseudopotential are you using? please send it to me. Thanks Wen On Wed, Jul 29, 2009 at 4:11 AM, Paolo Giannozzi wrote: > A faster version of your input (with just 1 k-point) > works on my PC > > P. > > > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > > ___ > 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/20090729/d5ea27e6/attachment.htm
[Pw_forum] Not getting right Band structure
In data 29 luglio 2009 alle ore 10:35:54, Neel Singh ha scritto: > I have calculated Fermi energy and it is coming as 6.108. The band gap > of YVO4 is 3.9 eV experimental and DFT calculates the band gap as nearly > half i..e. it should come as 1.8 eV approx. This is not necessarily, some specific choice of functional tend to underestimate the gap, but it is not a theorem. I cannot understand what your problem is exactly; I could be more helpful if you provided a complete output file, as I don't have the time nor the resources to reproduce your calculations. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] Does anybody have the same problem for the relax calculation about the atom force
?? wrote: > Dear all can anybody tell me why my relax calculation doesn't provide > the force output correctly? it is not that simple to provide the answer you keep requiring. Your job is not small and running it requires a nonnegligible amount of computer and human time. You didn't specify the conditions under which you observe this problem: which version of the code, hoe compiled, how executed, and most inmportant: if it is reproducible on other machines or with another compiler; if it is triggered by some specific option(s) or execution mode. With the right piece of information, problems can be localized and fixed in less then no time. Without, it is not fun to invest hours just to discover that the problem is irreproducibile (i.e. nonexistent for scientists) Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] Does anybody have the same problem for the relax calculation about the atom force
In data 28 luglio 2009 alle ore 23:37:55, ?? ha scritto: > As follows, in the output file, it gives the force and 0.0 or > ***. I don't know why it doesn't give any correct force value.my > input The are just a problem with the fortran format, it means that the forces are too large and won't fit in their respective fields. > Total force = NAN Total SCF correction = 0.000703 I'm more concerned about the NAN as total force, there may be several explanations for this (bug in QE, bugs in libraries) The only advice I can give you at the moment is to increase the number of bands: you are using 280 bands for 508 electrons, which means you only have ~10% more bands than the bare minimum to fit all the electrons. This may not be enough to insure band occupations become negligible before the code runs out of bands (your smearing is 10mRy). Also, you've not defined Hubbard_U for types 1 and 2, although I'm quite sure the code sets them automatically to zero. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] GGA+U
Dear all
[Pw_forum] wrong record length
On Jul 28, 2009, at 22:57 , Ary Junior wrote: > the extension value is dvkb3 > the DIRECT_IO_FACTOR value is8 > the recl value is355119210 > the unf_recl value is -1454013616 Since only unf_recl=DIRECT_IO_FACTOR*recl is overflowing (8*355119210 = 2840953680 > 2147483648 =2**31) you may try first one of the two following workarounds: in PW/diropn.f90 - define only unf_recl as integer(8), or - define DIRECT_IO_FACTOR=2, remove "-assume byterecl" from compiler flags Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] surface band structure and dos
Thanks Hui Wang for your swift response, i ll try it then keep you posted Motochi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090729/daf484b4/attachment.htm
