[Pw_forum] symmetry operation not allowed
i am trying to relax monoclinic lattice (space group no. 14) with 20 atoms in unit cell. pwscf is not detecting symmetry with warning warning: symmetry operation # 2 not allowed. fractional translation: 0.4988459 0.473 -0.500 in crystal coordinates after some search i come to now i have to specify nr1 nr2 nr3 manually to achive abs (ft1 - nint (ft1) ) / nr1 < 1.0d-5 for all three translations. but i am getting very high values(1) of nr1 and nr3 to achieve this but nr2=100,110 works well but high values of nr1, nr3 are not spotted.how can i get rid of this error. Secondly my system has four symmetry operations E, C2 , i, Sh while system is only detecting E no warnings for i, Sh are given any help will be greatly appreciated Karandeep Research Scholar Physics Department, IIT, Delhi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/40f25fc4/attachment.htm
[Pw_forum] Splitting phonon calculation over q point and irr
On Thu, May 17, 2012 at 5:30 PM, Rui Mao wrote: > The symbolic link works well, and I do not need to copy PREFIX.save around > now. > Thank you for your help! > > in case you still need it in the future, I've attached the modified files for using separate directories, they only apply to QE 5.0 good work -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/a98e86ad/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: ph-separate-dirs.tgz Type: application/x-gzip Size: 11860 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120518/a98e86ad/attachment-0001.bin
[Pw_forum] Surface Band structure calculation
Dear QE users,
i've done bands calculation,when i check my output on every kpoint there's
this message after computation,
that implies a significant number of eigenvalues in the c_bands have not
converged.
Computing kpt #: 9
c_bands: 4 eigenvalues not converged
total cpu time spent up to now is 6412.1 secs
Computing kpt #:10
c_bands: 4 eigenvalues not converged
total cpu time spent up to now is 7113.1 secs
this is almost repetitive almost for every kpoint
when i do the plotband.x ,i can't get the bands since theres an error
message
Reading 72 bands at73 k-points
Error reading k-point #1
then it stops.
part of my input looks like:
&CONTROL
restart_mode='from_scratch',
calculation='bands',
outdir='./',
pseudo_dir='/home/mikeat/Applications/espresso-4.3.2/pseudo/',
prefix = 'SnOru_exc1',
tstress = .t.,
tprnfor = .t.,
etot_conv_thr = 1.d-5,
forc_conv_thr = 1.d-4
verbosity = 'high'
/
&SYSTEM
ibrav=6,
celldm(1)= 53.7129,
celldm(3)=0.2242,
nat= 53, ntyp= 2,
nbnd=72,
ecutwfc =30,ecutrho = 280,
occupations='smearing', smearing='Gaussian', degauss=0.005
/
&ELECTRONS
diagonalization = 'david'
mixing_mode = 'local-TF',
mixing_beta = 0.3,
conv_thr = 1.0e-8,
/
ATOMIC_SPECIES
Sn 50.011
Sn.pw91-n-van.UPF
O 15.9994
O.pw91-van_ak.UPF
ATOMIC_POSITIONS
{bohr}
please i've been unable to i dentify why eigenvalues in the C_bands do not
converge and could this be reason why i get the error in
reading the k-points and how can i correct this?
please assist
--
VICTOR KIRUI MENG'WA,
POST GRADUATE STUDENT,
CHEPKOILEL UNIVERSITY COLLEGE,
DEPARTMENT OF PHYSICS,
COMPUTATIONAL PHYSICS GROUP,
P.O BOX 1125,
ELDORET, KENYA
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20120518/85994ce1/attachment-0001.htm
[Pw_forum] Fwd: Re: A long relaxation
Thanks, Guido. Are atoms moving considerably, meanwhile? Yes, they are. do you really need so large ecutrho and small mixing_beta? There is no necessity about a large ecutrho. Which value do you think is more suitable? For mixing_beta, I tried the default value, but the program always stopped with some error, which I do not remember anymore. Then, I followed the suggestion of FAQs to try a value between 0.1 and 0.3.. Pedro Moreira IFGW-Unicamp-Brazil Mensagem original Assunto:Re: [Pw_forum] A long relaxation Data: Fri, 18 May 2012 09:44:24 +0200 De: Guido Fratesi Para: pw_forum at pwscf.org Dear Pedro, if the energy is decreasing you are not trapped in a local minimum (not yet, at least: maybe you are approaching it). From the extract you sent us, forces are rather increasing than oscillating, and if the energy is instead decreasing that suggests me that your system started close to some saddle point or energy maximum, then after some relaxation steps it found some stronger energy gradient and started following it. Are atoms moving considerably, meanwhile? PS do you really need so large ecutrho and small mixing_beta? Best, Guido On 05/17/2012 08:07 PM, Pedro Augusto F. P. Moreira wrote: > Dear all, > > I am doing a relaxation which is consuming a very long time. My input > is below, but I think it is OK, because there is nothing wrong with my > output and the system energies are decreasing . > However, I have noted that the total forces and the forces acting on > each atoms have oscillated a lot. I summarized below the total forces, > which are showed in the end of each SC calculation. > Is it right? Or could the program find a local minimum and cannot get > out of it (or anything similar)? > > Thanks a lot, > > Pedro > > Total forces# > Total force = 0.162129 Total SCF correction = 0.46 > Total force = 0.131410 Total SCF correction = 0.039799 > Total force = 0.199885 Total SCF correction = 0.004809 > Total force = 0.254130 Total SCF correction = 0.004143 > Total force = 0.285538 Total SCF correction = 0.003092 > Total force = 0.339246 Total SCF correction = 0.001453 > Total force = 0.419218 Total SCF correction = 0.000630 > Total force = 0.509140 Total SCF correction = 0.000243 > Total force = 0.593476 Total SCF correction = 0.000133 > Total force = 0.534968 Total SCF correction = 0.000206 > Total force = 0.431853 Total SCF correction = 0.004582 > Total force = 0.308932 Total SCF correction = 0.000404 > > #Input > &control >calculation='relax', >restart_mode='from_scratch', >pseudo_dir = '/quantum-espresso/espresso/pseudo/', >outdir='/quantum-espresso/espresso/tmp/', >prefix='ap5', >tprnfor = .true., >nstep = 1000, > / > &system >ibrav = 4, celldm(1) = 17.8749, celldm(3) = 0.7241, >nat = 42, ntyp = 4, >ecutwfc = 52.0, ecutrho = 900.0, > / > &electrons >electron_maxstep = 500 >mixing_beta = 0.1, > / > &ions >ion_dynamics='bfgs', > / > ATOMIC_SPECIES > Ca 40.0780 Ca.pz-n-vbc.UPF > P 30.9738 P.pz-van_ak.UPF > O 15.9994 O.pz-van_ak.UPF > F 18.99840 F.pz-van_asa.UPF > ATOMIC_POSITIONS angstrom > . > . > . > ## > -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, 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/20120518/e4f40270/attachment.htm
[Pw_forum] Help: About spin-polarization
Sorry, Elio Pacchioni is a friend of mine whom I confused with professor Gianfranco Pacchioni...:-) G. On Friday 18 May 2012 12:10:22 Paolo Giannozzi wrote: > On Fri, 2012-05-18 at 12:01 +0200, Giuseppe Mattioli wrote: > > Elio Pacchioni > > "Elio" (i.e. Helium in English) would be a very appropriate name > for a quantum chemist, but his name is actually Gianfranco > > P. -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
[Pw_forum] Change in the behavior of "Reply"
Please note that the behavior of this mailing list with respect to the "Reply" command has been reverted to the previous "Reply-to munging" option, that is: if you hit "Reply", the message will go to the mailing list, not to the poster. So please THINK before hitting "Reply" (think EVEN MORE before hitting "Send"), avoid unnecessary or inappropriate traffic in this mailing list. Here is a reminder of the guidelines for posting: Before posting, please: browse or search the archives ? links are available in the Contacts page of the quantum ESPRESSO web site. Most questions are asked over and over again. Also: make an attempt to search the available documentation, notably the FAQ, the User Guide, and the Input Data Description. The answer to most questions is already there. * Sign your post with your name and affiliation. * Choose a meaningful subject. Do not use ?Reply? to start a new thread: it will confuse the ordering of messages into threads that most mailers can do. In particular, NEVER use ?Reply? to a Digest!!! * Be short: no need to send 128 copies of the same error message just because this is what came out of your 128-processor run. No need to send the entire compilation log for a single error appearing at the end. * Avoid excessive or irrelevant quoting of previous messages. Your message must be immediately visible and easily readable, not hidden into a sea of quoted text. * Remember that even experts cannot guess where a problem lies in the absence of sufficient information. One piece of information that must always be provided is the version number you are using. * Remember that the mailing list is a voluntary endeavour: nobody is entitled to an answer, even less to an immediate answer. Please check in the archive if your e-mails have gone through before thinking or even worse complaining that nobody is answering my questions. * Finally, please note that the mailing list is not a replacement for your own work, nor is it a replacement for your thesis director?s work. Reporting BUGS * Problems should be reported to the pw_forum mailing list, NOT to a single developer * Before reporting an unexpected behavior as a problem, * check your input data: most problems originate from there * if you have a problem with examples, look for the error message printed by the code in the output file: few things irritate developers like messages saying "I got error 137 in example 24", or "What does error # 1924 mean?" * carefully read the error message issued by the code, if present: sometimes it explains everything. For the provided examples, you must look inside the output files. * trust the code if it says "this doesn?t exist" or "this is wrong"! * check if a similar or same problem hasn?t already been reported * Before deciding that a problem is due to a bug in the codes, verify if it is reproducible on different machines/architectures/phases of the moon: erratic or irreproducible problems, especially in parallel execution, are often an indication of buggy compilers or libraries * Bug reports should preferably be filed using the bug tracking facility of qe-forge.org: http://qe-forge.org/tracker/?group_id=10 * Bug reports should include enough information to be reproduced, e.g. version number (mandatory!), hardware/software combination(s) for which the problem arises, whether it happens in serial or parallel execution or both, and, most important, an input and output exhibiting such behavior (fast to execute if possible). The error message alone is usually not a sufficient piece of information. Segmentation violation or obscure MPI error messages are NEVER a sufficient piece of information. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] Help: About spin-polarization
On Fri, 2012-05-18 at 12:01 +0200, Giuseppe Mattioli wrote: > Elio Pacchioni "Elio" (i.e. Helium in English) would be a very appropriate name for a quantum chemist, but his name is actually Gianfranco P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] Help: About spin-polarization
Dear Huazhong Liu Flicking through some literature...? Excess electrons in TiO2 (bulk, surface, nanostructures, ...) are one of the most investigated issues in theoretical (and experimental) condensed matter, physical chemistry, surface chemistry, environmental science, ..., papers. I avoid to cite papers of mine (noblesse oblige), but you can find many papers by Annabella Selloni and Elio Pacchioni which should be quite interesting... HTH Giuseppe On Friday 18 May 2012 08:53:24 Jia Chen wrote: > Hi Huazhong, > > Only problem I can spot is that the smearing is a little bit too large. > Room temperature is only 23meV, degauss = 0.002Ry would be more reasonable. > I guess the situation is that the single electron should be a d state of > Ti, but PBE functional makes it a delocalized state and the system becomes > metallic, then big smearing completely eliminates magnetization... Just my > guess... > > On Thu, May 17, 2012 at 9:58 PM, Huazhong Liu wrote: > > Dear all, > > > > I have got a problem of spin-polarization calculation. I put one H > > > > atom onto the stoichiometric TiO2 surface. I think that is must have > > magnetic properties after I optimized the adsorption system. But I didn't > > find the magnetism in the system after the calculation. Here are the > > parameters which set for spin-polarization calculation: > > ... > > > > / > > &system > > > > ibrav=.. > > nat=49 , ntyp=3, > > nspin=2, > > starting_magnetization(1)= 0.5 > > starting_magnetization(2)= 0.5 > > starting_magnetization(3)= 0.5 > > ecutwfc=30.0, > > ecutrho=300.0, > > occupations='smearing', smearing='gauss', degauss=0.02, > > > > / > > > > ATOMIC_SPECIES > > > > Ti 47.867 Ti.pbe-sp-van_ak.UPF > > O15.9994 O.pbe-van_ak.UPF > > H1.00794 H.pbe-van_ak.UPF > > > > ... > > > > I got the result as below: > > The total energy is the sum of the following terms: > > one-electron contribution = -12795.07240972 Ry > > hartree contribution =6472.21004247 Ry > > xc contribution =-456.66736582 Ry > > ewald contribution=3879.97911645 Ry > > smearing contrib. (-TS) = -0.01329486 Ry > > > > total magnetization = 0.00 Bohr mag/cell > > absolute magnetization= 0.00 Bohr mag/cell > > > > convergence has been achieved in 10 iterations > > > > .. > > > > Will you please find any problem in my parameters? Why I can not get the > > magnetism of the system? Thank you! > > > > regards, > > Huazhong Liu > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
[Pw_forum] Determining Bandgap with DOS
Dear Izaak Wurtzite ZnO is a very (VERY) nasty semiconductor... I find a PBE band gap of 0.8 eV, in agreement with previous investigations. Hybrid functionals, as HSE with alpha=0.25, do not heal the whole of it; you find something around 2.2 eV (If you are interested, I can cite several papers). This is due to the very narrow Zn 3d band which is very strongly affected by delocalisation (aka self- interaction) errors. The conduction band minimum (CBM) appears as a tiny feature (the 0.5 eV one, I suppose) in your DOS because the CB is sharply peaked around Gamma, so that even if your calculation is well converged wrt energy, forces, stress, ..., you do not achieve a good sampling around the CBM. How can you cure it? It depends on your final purpose, which I suppose is not the band structure of a 4-atoms cell... You mat write directly to me if you are going to look for further advice. HTH Giuseppe On Thursday 17 May 2012 23:43:45 Izaak Williamson wrote: > Hello all, > > I am trying to calculate the electronic bandgap for wurtzite ZnO using > the attached plot of DoS (E), where the Fermi level is represented by a > vertical > > dashed-line and EV represents the valence band maximum. > > My question is, should I use EC1 or EC2 as my conduction band minimum? > If I use EC1, the bandgap is ~0.5eV but if I consider those states at > that point negligible and use EC2 then the bandgap is ~1.5eV. (NOTE: > > the experimental bandgap is 3.36eV.) > > Thanks for the help. -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
[Pw_forum] Help: About spin-polarization
Dear all, I have got a problem of spin-polarization calculation. I put one H atom onto the stoichiometric TiO2 surface. I think that is must have magnetic properties after I optimized the adsorption system. But I didn't find the magnetism in the system after the calculation. Here are the parameters which set for spin-polarization calculation: ... / &system ibrav=.. nat=49 , ntyp=3, nspin=2, starting_magnetization(1)= 0.5 starting_magnetization(2)= 0.5 starting_magnetization(3)= 0.5 ecutwfc=30.0, ecutrho=300.0, occupations='smearing', smearing='gauss', degauss=0.02, / ATOMIC_SPECIES Ti 47.867 Ti.pbe-sp-van_ak.UPF O15.9994 O.pbe-van_ak.UPF H1.00794 H.pbe-van_ak.UPF ... I got the result as below: The total energy is the sum of the following terms: one-electron contribution = -12795.07240972 Ry hartree contribution =6472.21004247 Ry xc contribution =-456.66736582 Ry ewald contribution=3879.97911645 Ry smearing contrib. (-TS) = -0.01329486 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization= 0.00 Bohr mag/cell convergence has been achieved in 10 iterations .. Will you please find any problem in my parameters? Why I can not get the magnetism of the system? Thank you! regards, Huazhong Liu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/151cfedb/attachment.htm
[Pw_forum] A long relaxation
Dear Pedro, if the energy is decreasing you are not trapped in a local minimum (not yet, at least: maybe you are approaching it). From the extract you sent us, forces are rather increasing than oscillating, and if the energy is instead decreasing that suggests me that your system started close to some saddle point or energy maximum, then after some relaxation steps it found some stronger energy gradient and started following it. Are atoms moving considerably, meanwhile? PS do you really need so large ecutrho and small mixing_beta? Best, Guido On 05/17/2012 08:07 PM, Pedro Augusto F. P. Moreira wrote: >Dear all, > >I am doing a relaxation which is consuming a very long time. My input > is below, but I think it is OK, because there is nothing wrong with my > output and the system energies are decreasing . >However, I have noted that the total forces and the forces acting on > each atoms have oscillated a lot. I summarized below the total forces, > which are showed in the end of each SC calculation. >Is it right? Or could the program find a local minimum and cannot get > out of it (or anything similar)? > >Thanks a lot, > >Pedro > > Total forces# >Total force = 0.162129 Total SCF correction = 0.46 >Total force = 0.131410 Total SCF correction = 0.039799 >Total force = 0.199885 Total SCF correction = 0.004809 >Total force = 0.254130 Total SCF correction = 0.004143 >Total force = 0.285538 Total SCF correction = 0.003092 >Total force = 0.339246 Total SCF correction = 0.001453 >Total force = 0.419218 Total SCF correction = 0.000630 >Total force = 0.509140 Total SCF correction = 0.000243 >Total force = 0.593476 Total SCF correction = 0.000133 >Total force = 0.534968 Total SCF correction = 0.000206 >Total force = 0.431853 Total SCF correction = 0.004582 >Total force = 0.308932 Total SCF correction = 0.000404 > > #Input > &control > calculation='relax', > restart_mode='from_scratch', > pseudo_dir = '/quantum-espresso/espresso/pseudo/', > outdir='/quantum-espresso/espresso/tmp/', > prefix='ap5', > tprnfor = .true., > nstep = 1000, > / > &system > ibrav = 4, celldm(1) = 17.8749, celldm(3) = 0.7241, > nat = 42, ntyp = 4, > ecutwfc = 52.0, ecutrho = 900.0, > / > &electrons > electron_maxstep = 500 > mixing_beta = 0.1, > / > &ions > ion_dynamics='bfgs', > / > ATOMIC_SPECIES >Ca 40.0780 Ca.pz-n-vbc.UPF >P 30.9738 P.pz-van_ak.UPF >O 15.9994 O.pz-van_ak.UPF >F 18.99840 F.pz-van_asa.UPF > ATOMIC_POSITIONS angstrom > . > . > . > ## > -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
[Pw_forum] Determining Bandgap with DOS
Dear Izaak, a few preliminary questions you might find helpful answering before going on: - have you used a sufficient number of k points? - have you used a sufficiently dense energy grid in the plot? - how is it possible that the curve "without smearing" is more smeared than the one "with smearing"? Check what default values are. - why do you indicate by arrows not the state found in the DOS, but the energy point at which your gaussian (of arbitrary width indeed) looks different from zero? - why not looking at eigenvalues printed by pw.x on output to get the real (computed) numbers? (Yet the DOS plot is helpful to get an overview) Hope this helps. Guido On 05/17/2012 11:43 PM, Izaak Williamson wrote: > Hello all, > > I am trying to calculate the electronic bandgap for wurtzite ZnO using > the attached plot of DoS (E), where the Fermi level is represented by a > vertical > dashed-line and EV represents the valence band maximum. > > My question is, should I use EC1 or EC2 as my conduction band minimum? > If I use EC1, the bandgap is ~0.5eV but if I consider those states at > that point negligible and use EC2 then the bandgap is ~1.5eV. (NOTE: > the experimental bandgap is 3.36eV.) > > Thanks for the help. -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
[Pw_forum] [Q-e-developers] [Pw_users] Change in the number of qe-forge users
You may also want to take a look at assembla.com to see if the pricing is cheaper. I use it for another project, but it has much fewer developers. Lastly, googlecode is free. On Fri, May 18, 2012 at 2:27 AM, Layla Martin-Samos wrote: > Dear Giovanni, if I am not wrong github is for git version management. Most > of the projects on qe-forge use svn or cvs. When we decide to move from cvs > to svn we also have considered the possibility of moving to git. However, as > we say in italianish "we know our chickens", and the "unlimited" freedom > that gives git could have introduced many coordination issues in the quantum > ESPRESSO global management. > > thank you for your suggestion > > Layla > > 2012/5/18 Giovanni Cangiani >> >> what about github ? >> >> best, >> >> Giovanni >> >> -- >> Giovanni Cangiani >> >> >> On May 18, 2012, at 8:58, Layla Martin-Samos >> wrote: >> >> > Dear all, we are thinking in moving qe-forge from fusionforge to gforge. >> > Unfortunately it seems that gforge ask for a commercial License which >> > pro-year prince will depends on the number of users. As all of you know, >> > nor >> > Quantum ESPRESSO nor qe-forge have any direct financial support, so we can >> > not afford big expenses. In order to reduce potential costs of the gforge >> > commercial License, our system administrator has eliminated all the >> > qe-forge >> > users that are not bound to any qe-forge project. Depending on the License >> > price then or we move to gforge or we stay with fusionforge. In any case we >> > will let you know in order to rationalize the qe-forge users. >> > >> > Sorry for the inconvenience, best regards >> > >> > Layla >> > ___ >> > Pw_users mailing list >> > Pw_users at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_users >> ___ >> Q-e-developers mailing list >> Q-e-developers at qe-forge.org >> http://qe-forge.org/mailman/listinfo/q-e-developers > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Nichols A. Romero, Ph.D. Argonne Leadership Computing Facility Argonne, IL 60490 (630) 447-9793
[Pw_forum] [Q-e-developers] [Pw_users] Change in the number of qe-forge users
Dear Giovanni, if I am not wrong github is for git version management. Most of the projects on qe-forge use svn or cvs. When we decide to move from cvs to svn we also have considered the possibility of moving to git. However, as we say in italianish "we know our chickens", and the "unlimited" freedom that gives git could have introduced many coordination issues in the quantum ESPRESSO global management. thank you for your suggestion Layla 2012/5/18 Giovanni Cangiani > what about github ? > > best, > > Giovanni > > -- > Giovanni Cangiani > > On May 18, 2012, at 8:58, Layla Martin-Samos > wrote: > > > Dear all, we are thinking in moving qe-forge from fusionforge to gforge. > Unfortunately it seems that gforge ask for a commercial License which > pro-year prince will depends on the number of users. As all of you know, > nor Quantum ESPRESSO nor qe-forge have any direct financial support, so we > can not afford big expenses. In order to reduce potential costs of the > gforge commercial License, our system administrator has eliminated all the > qe-forge users that are not bound to any qe-forge project. Depending on the > License price then or we move to gforge or we stay with fusionforge. In any > case we will let you know in order to rationalize the qe-forge users. > > > > Sorry for the inconvenience, best regards > > > > Layla > > ___ > > Pw_users mailing list > > Pw_users at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_users > ___ > Q-e-developers mailing list > Q-e-developers at qe-forge.org > http://qe-forge.org/mailman/listinfo/q-e-developers > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/e2e5531e/attachment-0001.htm
[Pw_forum] Quantum ESPRESSO Highlights 2011, thank s to all contributors
Dear all, as you have probably noticed in our new HOME page we have introduced 4 immages that correspond to the "call for immages and quantum ESPRESSO highlights 2011" that we sent to pw_forum some months ago. We would like to thank all the participants for their kind contribution. At the end of the year we will renew the call for Quantum ESPRESSO highlights 2012! good work and "May the GIMP be with you" ;-) Layla -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/2a6b476c/attachment.htm
[Pw_forum] Fwd: electron phonon
-- Forwarded message -- From: bhabya sahoo Date: Wed, May 16, 2012 at 11:38 PM Subject: Fwd: [Pw_forum] electron phonon To: PWSCF Forum -- Forwarded message -- From: bhabya sahoo Date: Wed, May 16, 2012 at 6:19 PM Subject: Re: [Pw_forum] electron phonon To: Lorenzo Paulatto my q2r.x input is given is there any problem &input zasr='simple', fildyn='tac.dyn', flfrc='tac0444.fc', la2F=.true. / On Wed, May 16, 2012 at 12:17 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > On Wed, May 16, 2012 at 6:36 AM, bhabya sahoo wrote: > >> >> what is the problem ? is there i have to increse kpoint or decrese qpoint >> grid >> > > > Neither, there is a problem in your q2r.x input. > > best regards > > -- > Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > -- next part ------ An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/7325be3b/attachment.htm
[Pw_forum] Change in the number of qe-forge users
Dear all, we are thinking in moving qe-forge from fusionforge to gforge. Unfortunately it seems that gforge ask for a commercial License which pro-year prince will depends on the number of users. As all of you know, nor Quantum ESPRESSO nor qe-forge have any direct financial support, so we can not afford big expenses. In order to reduce potential costs of the gforge commercial License, our system administrator has eliminated all the qe-forge users that are not bound to any qe-forge project. Depending on the License price then or we move to gforge or we stay with fusionforge. In any case we will let you know in order to rationalize the qe-forge users. Sorry for the inconvenience, best regards Layla -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/1abef484/attachment.htm
[Pw_forum] [Q-e-developers] Change in the number of qe-forge users
Dear Layla, why moving from fusionforge to gforge? What about Trac (http://trac.edgewall.org/)? I mean, the point is? what exactly gforge has that we do need? And what if we will not use some of those advanced and fancy features that gforge will provide? You mention a "pro-year price" that depends by the number of users. Just for curiosity, can you tell us with the current number of users how much is this license? Filippo -- Mr. Filippo SPIGA, HPC and GPU Technologist website: http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert On May 17, 2012, at 11:58 PM, Layla Martin-Samos wrote: > Dear all, we are thinking in moving qe-forge from fusionforge to gforge. > Unfortunately it seems that gforge ask for a commercial License which > pro-year prince will depends on the number of users. As all of you know, nor > Quantum ESPRESSO nor qe-forge have any direct financial support, so we can > not afford big expenses. In order to reduce potential costs of the gforge > commercial License, our system administrator has eliminated all the qe-forge > users that are not bound to any qe-forge project. Depending on the License > price then or we move to gforge or we stay with fusionforge. In any case we > will let you know in order to rationalize the qe-forge users. > > Sorry for the inconvenience, best regards -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/d222411f/attachment.htm
[Pw_forum] Help: About spin-polarization
Hi Huazhong, Only problem I can spot is that the smearing is a little bit too large. Room temperature is only 23meV, degauss = 0.002Ry would be more reasonable. I guess the situation is that the single electron should be a d state of Ti, but PBE functional makes it a delocalized state and the system becomes metallic, then big smearing completely eliminates magnetization... Just my guess... On Thu, May 17, 2012 at 9:58 PM, Huazhong Liu wrote: > Dear all, > I have got a problem of spin-polarization calculation. I put one H > atom onto the stoichiometric TiO2 surface. I think that is must have > magnetic properties after I optimized the adsorption system. But I didn't > find the magnetism in the system after the calculation. Here are the > parameters which set for spin-polarization calculation: > ... > / > &system > ibrav=.. > nat=49 , ntyp=3, > nspin=2, > starting_magnetization(1)= 0.5 > starting_magnetization(2)= 0.5 > starting_magnetization(3)= 0.5 > ecutwfc=30.0, > ecutrho=300.0, > occupations='smearing', smearing='gauss', degauss=0.02, > / > ATOMIC_SPECIES > Ti 47.867 Ti.pbe-sp-van_ak.UPF > O15.9994 O.pbe-van_ak.UPF > H1.00794 H.pbe-van_ak.UPF > ... > > I got the result as below: > The total energy is the sum of the following terms: > > one-electron contribution = -12795.07240972 Ry > hartree contribution =6472.21004247 Ry > xc contribution =-456.66736582 Ry > ewald contribution=3879.97911645 Ry > smearing contrib. (-TS) = -0.01329486 Ry > > total magnetization = 0.00 Bohr mag/cell > absolute magnetization= 0.00 Bohr mag/cell > > convergence has been achieved in 10 iterations > .. > > Will you please find any problem in my parameters? Why I can not get the > magnetism of the system? Thank you! > > regards, > Huazhong Liu > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120518/ff38a13f/attachment.htm
