[Pw_forum] pbe with norm conserving pp convergence problem
O norm-conserving usually need 70Ry, since you have d electrons in your system, they may require higher cutoff. Some people calculate lattice constants to justify their choice of cutoff, but It finally depends on what do you study. Not much more I can say about it... On Mon, Sep 10, 2012 at 9:48 PM, Peng Chen wrote: > Dear Jia, > > I checked those pp and there are not recommended cutoffs. When I use > occupation=fixed, the results are similar as those from occupation=smearing > (reach minimum at 80 Ry) . And the scf doesn't converge when ecutwfc=60 Ry. > > Ecutwfc energy total force > 50 -1129.7209 0.7937 > 60 no convergence > 70 -1136.6081 0.7066 > 80 -1137.3776 0.7059 > 90 -1137.3342 0.6997 > 100 -1136.9523 0.7056 > > On Mon, Sep 10, 2012 at 5:17 PM, Jia Chen wrote: >> >> Dear Peng, >> >> For AFM case, you can set tot_magentization = 0, for FM case, you need >> to know tot_magnetization from experiments or previous calculations. >> Or you can use the int(absolute magnetization) from you AFM >> calculations. >> >> Trying to converge total energy with respect to wave function cutoff >> is usually not a good idea. If you just want to choose a good cutoff >> energy for calculations, first thing you can do is to look into those >> pseudopotentials you are using. If you can find recommended cutoffs, >> you probably can just use the highest cutoffs in your system. >> >> Bests >> Jia >> >> On Mon, Sep 10, 2012 at 5:02 PM, Peng Chen wrote: >> > Dear Dr. Giannozzi, >> > >> > Thanks for your reply. I use smearing for computing the band structure >> > in >> > afm and fm states. It looks there is still a lot to learn. If I use >> > occupation=fixed to calculate afm/fm states, shall I just set >> > tot_magnetization=0 or 1? >> > >> > If I didn't set ecutrho, the default value of ecutrho is 4*ecutwfc. So >> > the >> > results are the same as the following, and the energy doesn't decrease >> > monotonically. I tried to decrease degauss to 0.005 Ry, I got the >> > similar >> > results. What I can do to make the energy converge? >> > >> > ecutrho=4*ecutwfc >> > ecutwfc energytotal force >> > 30 -1086.672528 1.335253 >> > 40 -1119.972723 0.690327 >> > 50 -1129.97 0.690484 >> > 60 -1134.622157 0.640747 >> > 70 -1136.892534 0.617201 >> > 80 -1137.666471 0.616635 >> > 90 -1137.620919 0.610216 >> > 100 -1137.238099 0.615361 >> > 110 -1136.89911 0.62063 >> > 120 -1136.866006 0.622763 >> > >> > On Mon, Sep 10, 2012 at 3:45 PM, Paolo Giannozzi >> > >> > wrote: >> >> >> >> >> >> On Sep 10, 2012, at 16:35 , Peng Chen wrote: >> >> >> >> > I tried to calculate an insulator Ni3V2O3 using pbe norm conserving >> >> > pp from pslibrary. But the energy related with ecutwfc is not >> >> > converged. It reaches minimum at ecutwfc=80 Ry. But when I fix >> >> > ecutrho=320 Ry and increase ecutwfc, it starts to decrease >> >> > monotonically. I am not sure if the system reaches the convergence >> >> > at ecutwfc=80 Ry. >> >> > (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3) >> >> >> >> if it is an insulator, why are you using smearing? Apart from this: >> >> with norm-conserving PP, ecutwfc is the only parameter defining >> >> the basis set. You should not set ecutrho. >> >> >> >> 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 >> > >> > >> > >> > >> > -- >> > Best Regards. >> > Peng >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> >> >> >> -- >> Jia Chen >> webpage: www.princeton.edu/~jiachen >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Best Regards. > Peng > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen webpage: www.princeton.edu/~jiachen
[Pw_forum] electron phonon coupling in semiconductors
On Sep 7, 2012, at 22:45 , Bo Qiu wrote: > why QE cannot do el-ph for semiconductors? because - as explained too many times - QE calculates the "electron-phonon coupling coefficient \lambda", something that exists only in metals. Electon-phonon matrix elements are also calculated, but if you want to do something else than calculating \lambda with them, you have to modify the code 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] make error (module global_version.mod)
On Sep 10, 2012, at 21:57 , Jennifer Wohlwend wrote: > Thank you so much for your suggestion, removing the /dev/null > statements produced another error WHICH ERROR ?!? --- 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] pbe with norm conserving pp convergence problem
Dear Jia, I checked those pp and there are not recommended cutoffs. When I use occupation=fixed, the results are similar as those from occupation=smearing (reach minimum at 80 Ry) . And the scf doesn't converge when ecutwfc=60 Ry. Ecutwfc energy total force 50 -1129.7209 0.7937 60 no convergence 70 -1136.6081 0.7066 80 -1137.3776 0.7059 90 -1137.3342 0.6997 100 -1136.9523 0.7056 On Mon, Sep 10, 2012 at 5:17 PM, Jia Chen wrote: > Dear Peng, > > For AFM case, you can set tot_magentization = 0, for FM case, you need > to know tot_magnetization from experiments or previous calculations. > Or you can use the int(absolute magnetization) from you AFM > calculations. > > Trying to converge total energy with respect to wave function cutoff > is usually not a good idea. If you just want to choose a good cutoff > energy for calculations, first thing you can do is to look into those > pseudopotentials you are using. If you can find recommended cutoffs, > you probably can just use the highest cutoffs in your system. > > Bests > Jia > > On Mon, Sep 10, 2012 at 5:02 PM, Peng Chen wrote: > > Dear Dr. Giannozzi, > > > > Thanks for your reply. I use smearing for computing the band structure in > > afm and fm states. It looks there is still a lot to learn. If I use > > occupation=fixed to calculate afm/fm states, shall I just set > > tot_magnetization=0 or 1? > > > > If I didn't set ecutrho, the default value of ecutrho is 4*ecutwfc. So > the > > results are the same as the following, and the energy doesn't decrease > > monotonically. I tried to decrease degauss to 0.005 Ry, I got the similar > > results. What I can do to make the energy converge? > > > > ecutrho=4*ecutwfc > > ecutwfc energytotal force > > 30 -1086.672528 1.335253 > > 40 -1119.972723 0.690327 > > 50 -1129.97 0.690484 > > 60 -1134.622157 0.640747 > > 70 -1136.892534 0.617201 > > 80 -1137.666471 0.616635 > > 90 -1137.620919 0.610216 > > 100 -1137.238099 0.615361 > > 110 -1136.89911 0.62063 > > 120 -1136.866006 0.622763 > > > > On Mon, Sep 10, 2012 at 3:45 PM, Paolo Giannozzi > > > wrote: > >> > >> > >> On Sep 10, 2012, at 16:35 , Peng Chen wrote: > >> > >> > I tried to calculate an insulator Ni3V2O3 using pbe norm conserving > >> > pp from pslibrary. But the energy related with ecutwfc is not > >> > converged. It reaches minimum at ecutwfc=80 Ry. But when I fix > >> > ecutrho=320 Ry and increase ecutwfc, it starts to decrease > >> > monotonically. I am not sure if the system reaches the convergence > >> > at ecutwfc=80 Ry. > >> > (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3) > >> > >> if it is an insulator, why are you using smearing? Apart from this: > >> with norm-conserving PP, ecutwfc is the only parameter defining > >> the basis set. You should not set ecutrho. > >> > >> 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 > > > > > > > > > > -- > > Best Regards. > > Peng > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Jia Chen > webpage: www.princeton.edu/~jiachen > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120910/a00e8a29/attachment.htm
[Pw_forum] pbe with norm conserving pp convergence problem
On Sep 10, 2012, at 16:35 , Peng Chen wrote: > I tried to calculate an insulator Ni3V2O3 using pbe norm conserving > pp from pslibrary. But the energy related with ecutwfc is not > converged. It reaches minimum at ecutwfc=80 Ry. But when I fix > ecutrho=320 Ry and increase ecutwfc, it starts to decrease > monotonically. I am not sure if the system reaches the convergence > at ecutwfc=80 Ry. > (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3) if it is an insulator, why are you using smearing? Apart from this: with norm-conserving PP, ecutwfc is the only parameter defining the basis set. You should not set ecutrho. 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] question about pp for Raman calculation
On Sep 10, 2012, at 20:49 , James Mao wrote: > It seems there are more LDA PP in abinit website. But they are > in different format. Maybe I should try my luck to convert them > to PP format in QE. there is a converter from FHI format 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] comparison of ph.x and dynmat.x results
Professor de Gironcoli, First of all. thanks for your suggestion. Concerning moving the atoms along the modes, how can this be done? How do we know their directions? Vizualizing them in XCrysDen, for example, would not help I guess because they will be set to zero Thanks in advance. Elie > Date: Sat, 8 Sep 2012 09:17:05 +0200 > From: degironc at sissa.it > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] comparison of ph.x and dynmat.x results > > negative (imaginary) frequencies signal instabilities. > acoustic modes (i.e. rigid global translations on the crystal) at > gamma should always have zero frequencies but for numerical reasons > they can result in small positive or negative values that can be fixed > by the acoustic sum rule. > > in your case the modee at -49, 50 and 73 are the acoustic modes that > vanish after ASR inclusion. > the modes around -370 are other modes and they are unstable.. > > move the atoms of your structure along one of this modes and relax it again. > this will probably break a symmetry that prevented your system to > reach complete relaxation > > stefano > > > Quoting Elie M : > > > Dear all, I have done phonon calculations at the Gamma point to find > > the vibrational frequencies of a system I am working on and I got > > three negative frequencies; the results are: > > q = (0.0 0.0 0.0 ) > > > > ** > > > > omega( 1) = -11.303890 [THz] =-377.057178 [cm-1] > > omega( 2) = -11.228798 [THz] =-374.552397 [cm-1] omega( > > 3) = -1.493780 [THz] = -49.827127 [cm-1] omega( 4) = > >1.499866 [THz] = 50.030148 [cm-1] omega( 5) = > > 2.192955 [THz] = 73.149113 [cm-1] omega( 6) = > > 11.690342 [THz] = 389.947822 [cm-1] omega( 7) = > > 15.929343 [THz] = 531.345701 [cm-1] omega( 8) = > > 17.762801 [THz] = 592.503255 [cm-1] omega( 9) = > > 17.814756 [THz] = 594.236307 [cm-1] omega(10) = > > 22.128875 [THz] = 738.139807 [cm-1] omega(11) = > > 24.754227 [THz] = 825.712121 [cm-1] omega(12) = > > 25.174421 [THz] = 839.728307 [cm-1] omega(13) = > > 25.229402 [THz] = 841.562251 [cm-1] omega(14) = > > 31.677488 [THz] =1056.647257 [cm-1] omega(15) = > > 32.931458 [THz] =1098.475192 [cm-1] omega(16) = > > 32.974208 [THz] =1099.901170 [cm-1] omega(17) = > > 37.529033 [THz] =1251.833794 [cm-1] omega(18) = > > 37.585396 [THz] =1253.713860 [cm-1] omega(19) = > > 38.689108 [THz] =1290.529726 [cm-1] omega(20) = > > 44.468725 [THz] =1483.317012 [cm-1] omega(21) = > > 44.490793 [THz] =1484.053106 [cm-1] omega(22) = > > 100.618488 [THz] =3356.271501 [cm-1] omega(23) = > > 100.705119 [THz] =3359.161186 [cm-1] omega(24) = > > 103.337467 [THz] =3446.966862 [cm-1] > > To check whether the first three freqnecies are the accoustic ones > > and not instabilities i applied dynmat.x with asr='crystal' and got: > > mode [cm-1] [THz] IR1 -377.06 -11.3039 > > 0.2 -374.55 -11.22870.3 0.000. > > 0.4 0.000.0.5 0.000. > > 0.6406.11 12.17490.7531.35 15.9293 > >0.8592.50 17.76280.9594.24 > > 17.81480. 10738.13 22.12860. 11828.85 > > 24.84820. 12839.68 25.17300. 13841.62 > > 25.23110. 14 1056.65 31.67750. 15 > > 1099.09 32.94980. 16 1099.25 32.95470. 17 > > 1251.32 37.51350. 18 1253.47 37.57810. 19 > > 1290.53 38.68910. 20 1483.05 44.46080. > > 21 1485.30 44.52830. 22 3356.09 100.61310. > > 23 3359.58 100.71780. 24 3446.96 103.33730. > > As it is seen, the freqencies are very close but the thing and the > > system is stable! Howevere,I could not understand is about the first > > 5 frequencies: i still got the first two negative but in addition i > > have 3 more zero frequencies; does it mean we have five accoustic > > modes due to the symmetry of this particular system? > > > > Thanks in advance > > Elie KoujaesUniversity of NottsNG7 2RDUK > > > ___ > 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/20120910/b1b1d691/attachment.htm
[Pw_forum] make error (module global_version.mod)
On Sep 10, 2012, at 18:57 , Jennifer Wohlwend wrote: > When I looked at version.f90, it was empty remove version.f90, retry. If it is still empty: edit ../install/update_version, removing redirections to /dev/null (things like this: "2> /dev/null > /dev/null"). Set the script to verbose (not sure whether #!/bin/sh -x will do the job). Run again ../install/update_version, report what happens, what is in file version.f90.tmp if any If no quick solution is found, just copy version.f90.in to version.f90 P. > > J. Wohlwend > Universal Technology Corp. > > > From: giannozz at democritos.it > > To: pw_forum at pwscf.org > > Date: Mon, 10 Sep 2012 18:46:07 +0200 > > Subject: Re: [Pw_forum] make error (module global_version.mod) > > > > On Mon, 2012-09-10 at 12:26 -0400, Jennifer Wohlwend wrote: > > > > > I get this error concerning 'global_version.mod' > > > > > > go into Modules/, type "make version.f90". It should produce > > a file version.f90 from version.f90.in (see Makefile and > > ../install/update_version if you want to understand what is > > going on). If it doesn't, please report any error message. > > > > P. > > -- > > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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] make error (module global_version.mod)
On Mon, 2012-09-10 at 12:26 -0400, Jennifer Wohlwend wrote: > I get this error concerning 'global_version.mod' go into Modules/, type "make version.f90". It should produce a file version.f90 from version.f90.in (see Makefile and ../install/update_version if you want to understand what is going on). If it doesn't, please report any error message. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] question about pp for Raman calculation
On Mon, Sep 10, 2012 at 6:22 PM, Paolo Giannozzi wrote: > On Mon, 2012-09-10 at 12:17 -0400, James Mao wrote: > >> cannot find any available LDA pp for F which is not ultrasoft >> and paw. > > there's a reason: norm-conserving F is very hard. Anyway, if you > follow the links in the pseudopotential page of the quantum espresso > web site, you will find for sure some norm-conserving LDA PP for F. ...and you should probably also start looking for a bigger/faster computer, so you can afford the cutoff. ;) axel. > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
[Pw_forum] question about pp for Raman calculation
On Mon, 2012-09-10 at 12:17 -0400, James Mao wrote: > cannot find any available LDA pp for F which is not ultrasoft > and paw. there's a reason: norm-conserving F is very hard. Anyway, if you follow the links in the pseudopotential page of the quantum espresso web site, you will find for sure some norm-conserving LDA PP for F. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] pbe with norm conserving pp convergence problem
Dear Peng, For AFM case, you can set tot_magentization = 0, for FM case, you need to know tot_magnetization from experiments or previous calculations. Or you can use the int(absolute magnetization) from you AFM calculations. Trying to converge total energy with respect to wave function cutoff is usually not a good idea. If you just want to choose a good cutoff energy for calculations, first thing you can do is to look into those pseudopotentials you are using. If you can find recommended cutoffs, you probably can just use the highest cutoffs in your system. Bests Jia On Mon, Sep 10, 2012 at 5:02 PM, Peng Chen wrote: > Dear Dr. Giannozzi, > > Thanks for your reply. I use smearing for computing the band structure in > afm and fm states. It looks there is still a lot to learn. If I use > occupation=fixed to calculate afm/fm states, shall I just set > tot_magnetization=0 or 1? > > If I didn't set ecutrho, the default value of ecutrho is 4*ecutwfc. So the > results are the same as the following, and the energy doesn't decrease > monotonically. I tried to decrease degauss to 0.005 Ry, I got the similar > results. What I can do to make the energy converge? > > ecutrho=4*ecutwfc > ecutwfc energytotal force > 30 -1086.672528 1.335253 > 40 -1119.972723 0.690327 > 50 -1129.97 0.690484 > 60 -1134.622157 0.640747 > 70 -1136.892534 0.617201 > 80 -1137.666471 0.616635 > 90 -1137.620919 0.610216 > 100 -1137.238099 0.615361 > 110 -1136.89911 0.62063 > 120 -1136.866006 0.622763 > > On Mon, Sep 10, 2012 at 3:45 PM, Paolo Giannozzi > wrote: >> >> >> On Sep 10, 2012, at 16:35 , Peng Chen wrote: >> >> > I tried to calculate an insulator Ni3V2O3 using pbe norm conserving >> > pp from pslibrary. But the energy related with ecutwfc is not >> > converged. It reaches minimum at ecutwfc=80 Ry. But when I fix >> > ecutrho=320 Ry and increase ecutwfc, it starts to decrease >> > monotonically. I am not sure if the system reaches the convergence >> > at ecutwfc=80 Ry. >> > (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3) >> >> if it is an insulator, why are you using smearing? Apart from this: >> with norm-conserving PP, ecutwfc is the only parameter defining >> the basis set. You should not set ecutrho. >> >> 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 > > > > > -- > Best Regards. > Peng > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen webpage: www.princeton.edu/~jiachen
[Pw_forum] pbe with norm conserving pp convergence problem
Dear Dr. Giannozzi, Thanks for your reply. I use smearing for computing the band structure in afm and fm states. It looks there is still a lot to learn. If I use occupation=fixed to calculate afm/fm states, shall I just set tot_magnetization=0 or 1? If I didn't set ecutrho, the default value of ecutrho is 4*ecutwfc. So the results are the same as the following, and the energy doesn't decrease monotonically. I tried to decrease degauss to 0.005 Ry, I got the similar results. What I can do to make the energy converge? ecutrho=4*ecutwfc ecutwfc energytotal force 30 -1086.672528 1.335253 40 -1119.972723 0.690327 50 -1129.97 0.690484 60 -1134.622157 0.640747 70 -1136.892534 0.617201 *80 -1137.666471 0.616635* 90 -1137.620919 0.610216 100 -1137.238099 0.615361 110 -1136.89911 0.62063 120 -1136.866006 0.622763 On Mon, Sep 10, 2012 at 3:45 PM, Paolo Giannozzi wrote: > > On Sep 10, 2012, at 16:35 , Peng Chen wrote: > > > I tried to calculate an insulator Ni3V2O3 using pbe norm conserving > > pp from pslibrary. But the energy related with ecutwfc is not > > converged. It reaches minimum at ecutwfc=80 Ry. But when I fix > > ecutrho=320 Ry and increase ecutwfc, it starts to decrease > > monotonically. I am not sure if the system reaches the convergence > > at ecutwfc=80 Ry. > > (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3) > > if it is an insulator, why are you using smearing? Apart from this: > with norm-conserving PP, ecutwfc is the only parameter defining > the basis set. You should not set ecutrho. > > 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 > -- Best Regards. Peng ------ next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120910/e93125e1/attachment-0001.htm
[Pw_forum] make error (module global_version.mod)
Thank you so much for your suggestion, removing the /dev/null statements produced another error so I copied version.f90.in to version.f90 and it was successful. Thank you again! J. Wohlwend > From: giannozz at democritos.it > Date: Mon, 10 Sep 2012 19:18:58 +0200 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] make error (module global_version.mod) > > > On Sep 10, 2012, at 18:57 , Jennifer Wohlwend wrote: > > > When I looked at version.f90, it was empty > > remove version.f90, retry. If it is still empty: > edit ../install/update_version, removing > redirections to /dev/null (things like this: > "2> /dev/null > /dev/null"). > Set the script to verbose (not sure whether > #!/bin/sh -x will do the job). Run again > ../install/update_version, report what > happens, what is in file version.f90.tmp if any > > If no quick solution is found, just copy version.f90.in > to version.f90 > > P. > > > > J. Wohlwend > > Universal Technology Corp. > > > > > From: giannozz at democritos.it > > > To: pw_forum at pwscf.org > > > Date: Mon, 10 Sep 2012 18:46:07 +0200 > > > Subject: Re: [Pw_forum] make error (module global_version.mod) > > > > > > On Mon, 2012-09-10 at 12:26 -0400, Jennifer Wohlwend wrote: > > > > > > > I get this error concerning 'global_version.mod' > > > > > > > > > go into Modules/, type "make version.f90". It should produce > > > a file version.f90 from version.f90.in (see Makefile and > > > ../install/update_version if you want to understand what is > > > going on). If it doesn't, please report any error message. > > > > > > P. > > > -- > > > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > > > > > > > ___ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://www.democritos.it/mailman/listinfo/pw_forum > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > --- > 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120910/5eeb6b09/attachment.htm
[Pw_forum] question about pp for Raman calculation
Dr. Giannozzi, I checked the pslibrary and NNIN vault links. All LDA PP there for F are paw or ultrasoft. It seems there are more LDA PP in abinit website. But they are in different format. Maybe I should try my luck to convert them to PP format in QE. Best, J. Mao Department of Chemistry, University of Pittsburgh -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Paolo Giannozzi Sent: Monday, September 10, 2012 12:23 PM To: PWSCF Forum Subject: Re: [Pw_forum] question about pp for Raman calculation On Mon, 2012-09-10 at 12:17 -0400, James Mao wrote: > cannot find any available LDA pp for F which is not ultrasoft and paw. there's a reason: norm-conserving F is very hard. Anyway, if you follow the links in the pseudopotential page of the quantum espresso web site, you will find for sure some norm-conserving LDA PP for F. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] question about pp for Raman calculation
Hi Adetunji, I did checked the PSLibrary 2.0.5 pp. But all LDA pp there are either us (ultrasoft) or paw, which are not supported by photon Raman code. Best, J. Mao - Department of chemistry, University of pittsburgh From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of bamidele ibrahim Sent: Monday, September 10, 2012 12:40 PM To: PWSCF Forum Subject: Re: [Pw_forum] question about pp for Raman calculation Dear James, You can check the pslibrary pp here .'http://qe-forge.org/gf/project/pslibrary/frs/' --- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- _ From: James Mao To: Pw_forum at pwscf.org Sent: Monday, September 10, 2012 5:17 PM Subject: [Pw_forum] question about pp for Raman calculation Hi dear all, I am new to qe, as well as computations in solid states. I am trying to calculate a Raman spectrum for a crystal, and have a question: for pp used in a photon calculation, does the result still make sense if the different atoms' pp have different source? Namely, different xc func (pz, vwn, ..., but same xc approx such as LDA), or different psp class (mt, hbs, vbc...). The reason for asking this question is that it seems photon code can only calculate Raman for LDA pp, and they cannot be relativistic, ultrasoft or paw. So the choice is really limited. For example, I cannot find an available pp for F atom to perform the calculation, and no suitable pp from same source for C, O, N. I think the correct way probably is to learn how to generate pp by myself, but it might take a while to learn and I would like to set up the calculation first. I have used pz-vbc for C and pz-mt for O, but cannot find any available LDA pp for F which is not ultrasoft and paw. Any help will be greatly appreciated! Best, J. Mao --- postdoc, department of chemistry, university of pittsburgh ___ 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/20120910/cf7362e1/attachment-0001.htm
[Pw_forum] Problem with Pseudopotentials and Input Information
> > > On Sep 8, 2012, at 23:03 , Matthew M Montemore wrote: > >> author='"Lorenzo Paulatto" ', > > remove "<" and ">" in this line > > 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 > Yep, that fixed it. Thanks for your help, and to the others who came up with the same solution. Matt Montemore University of Colorado Boulder
[Pw_forum] make error (module global_version.mod)
It says: make: `version.f90' is up to date. after, I tried make all again and received the same message When I looked at version.f90, it was empty J. Wohlwend Universal Technology Corp. > From: giannozz at democritos.it > To: pw_forum at pwscf.org > Date: Mon, 10 Sep 2012 18:46:07 +0200 > Subject: Re: [Pw_forum] make error (module global_version.mod) > > On Mon, 2012-09-10 at 12:26 -0400, Jennifer Wohlwend wrote: > > > I get this error concerning 'global_version.mod' > > > go into Modules/, type "make version.f90". It should produce > a file version.f90 from version.f90.in (see Makefile and > ../install/update_version if you want to understand what is > going on). If it doesn't, please report any error message. > > P. > -- > Paolo Giannozzi, IOM-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/20120910/7589d97a/attachment.htm
[Pw_forum] make error (module global_version.mod)
I'm trying to instal on a Cray XE6 and when I use 'make all' I get this error concerning 'global_version.mod'. I've tried to find this on the website/forum etc but I haven't seen it mentioned, could anyone tell me what this mod is and where it's located? test -d bin || mkdir bin cd install ; make -f extlibs_makefile libiotk make[1]: Entering directory `/lustre/workspace/rick_dir/QE_dir/QE5.0/espresso-5.0.1/install' if test ! -d ../S3DE; then \ (gzip -dc ../archive/iotk-1.2.beta.tar.gz | (cd ../; tar -xvf -)) ; \ if test -e Makefile_iotk; then \ (cp Makefile_iotk ../S3DE/iotk/src/Makefile); fi; \ if test -e iotk_config.h; then \ (cp iotk_config.h ../S3DE/iotk/include/iotk_config.h); fi; fi cd ../S3DE/iotk/src; make lib+util; make[2]: Entering directory `/lustre/workspace/rick_dir/QE_dir/QE5.0/espresso-5.0.1/S3DE/iotk/src' make[2]: Nothing to be done for `lib+util'. make[2]: Leaving directory `/lustre/workspace/rick_dir/QE_dir/QE5.0/espresso-5.0.1/S3DE/iotk/src' cd ../bin; ln -fs ../S3DE/iotk/tools/iotk .; \ ln -fs ../S3DE/iotk/src/iotk.x .; \ ln -fs ../S3DE/iotk/src/iotk_print_kinds.x .; \ cd ../; ln -fs S3DE/iotk iotk make[1]: Leaving directory `/lustre/workspace/rick_dir/QE_dir/QE5.0/espresso-5.0.1/install' ( cd Modules ; if test "make" = "" ; then make TLDEPS= all ; \ else make TLDEPS= all ; fi ) make[1]: Entering directory `/lustre/workspace/rick_dir/QE_dir/QE5.0/espresso-5.0.1/Modules' ftn -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA -I../include -I../iotk/src -I. -c environment.f90 environment.f90:18.56: USE global_version, ONLY: version_number, svn_revision 1 Fatal Error: Can't open module file 'global_version.mod' for reading at (1): No such file or directory Thank you, J. Wohlwend Universal Technology Corp. -- next part ------ An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120910/929160b4/attachment.htm
[Pw_forum] question about pp for Raman calculation
Hi dear all, I am new to qe, as well as computations in solid states. I am trying to calculate a Raman spectrum for a crystal, and have a question: for pp used in a photon calculation, does the result still make sense if the different atoms' pp have different source? Namely, different xc func (pz, vwn, ..., but same xc approx such as LDA), or different psp class (mt, hbs, vbc...). The reason for asking this question is that it seems photon code can only calculate Raman for LDA pp, and they cannot be relativistic, ultrasoft or paw. So the choice is really limited. For example, I cannot find an available pp for F atom to perform the calculation, and no suitable pp from same source for C, O, N. I think the correct way probably is to learn how to generate pp by myself, but it might take a while to learn and I would like to set up the calculation first. I have used pz-vbc for C and pz-mt for O, but cannot find any available LDA pp for F which is not ultrasoft and paw. Any help will be greatly appreciated! Best, J. Mao --- postdoc, department of chemistry, university of pittsburgh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120910/889594b0/attachment.htm
[Pw_forum] Error/Warning in Ph.x (Paolo Giannozzi)
Dear Prof Paolo Thank you for the answer. Here with i am attaching my input file. Electron-phonon coefficients for pd2ZrGa12.2nm-alpha &inputph tr2_ph=1.0d-10, prefix='pd2ZrGa12.2nm-alpha', fildvscf='Pd2ZrGadv', amass(1)= 91.224 amass(2)= 106.42 amass(3)= 69.723 outdir='/home/ramesh/tmp/', fildyn='Pd2ZrGa.dyn', electron_phonon='interpolated', trans=.true., ldisp=.true. nq1=2, nq2=2, nq3=2 / Apart from the error msg the calculation is running and showing convergence for all the modes. with regards ramesh With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120910/50762b6a/attachment.htm
[Pw_forum] pbe with norm conserving pp convergence problem
Dear All, I tried to calculate an insulator Ni3V2O3 using pbe norm conserving pp from pslibrary. But the energy related with ecutwfc is not converged. It reaches minimum at ecutwfc=80 Ry. But when I fix ecutrho=320 Ry and increase ecutwfc, it starts to decrease monotonically. I am not sure if the system reaches the convergence at ecutwfc=80 Ry. (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3) ecutrho=4*ecutwfc ecutwfc energytotal force 30 -1086.672528 1.335253 40 -1119.972723 0.690327 50 -1129.97 0.690484 60 -1134.622157 0.640747 70 -1136.892534 0.617201 80 -1137.666471 0.616635 90 -1137.620919 0.610216 100 -1137.238099 0.615361 110 -1136.89911 0.62063 120 -1136.866006 0.622763 Fixing ecutrho=360 Ry 80 -1137.582720.62097 84 -1137.735620.61824 88 -1137.842150.61622 92 -1137.915120.61511 96 -1137.964570.61475 100 -1137.997720.61473 -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120910/0114cd73/attachment.htm
[Pw_forum] question about pp for Raman calculation
Dear James, You can check the pslibrary pp here .'http://qe-forge.org/gf/project/pslibrary/frs/' ? --- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- From: James Mao To: Pw_forum at pwscf.org Sent: Monday, September 10, 2012 5:17 PM Subject: [Pw_forum] question about pp for Raman calculation Hi dear all, ? I am new to qe, as well as computations in solid states. I am trying to calculate a Raman spectrum for a crystal, and have a question: for pp used in a photon calculation, does the result still make sense if the different atoms' pp have different source? Namely, different xc func (pz, vwn, ..., but same xc approx such as LDA), or different psp class (mt, hbs, vbc...). ? The reason for asking this question is that it seems photon code can only calculate Raman for LDA pp, and they cannot be relativistic, ultrasoft or paw. So the choice is really limited. For example, I cannot find an available pp for F atom to perform the calculation, and no suitable pp from same source for C, O, N. I think the correct way probably is to learn how to generate pp by myself, but it might take a while to learn and I would like to set up the calculation first. I have used pz-vbc for C and pz-mt for O, but cannot find any available LDA pp for F which is not ultrasoft and paw. ? Any help will be greatly appreciated! ? Best, J. Mao --- postdoc, department of chemistry, university of pittsburgh ___ 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/20120910/09ae46f4/attachment-0001.htm
