Re: [Wien] Terminal closes automatically and the job terminates.
Hi, for the latest versions of ubuntu, the system stops the program when RAM is saturated. 500 Points for 300 atoms, I think you must reduce this number beaucause the cell is verly large. De : Wien de la part de Pranjal Nandi Envoyé : mercredi 13 septembre 2023 17:58 À : 曹迎迎 via Wien Objet : [Wien] Terminal closes automatically and the job terminates. Dear Member, Hello. My WIEN2k version is 21.1 I am running a simulation on a supercell containing about 300 atoms which I expect to run for days (2 days maybe). Using 500 K points. However, even if I use the nohup command, the terminal automatically closes after an hour or so and the job also terminates abruptly. May I please know what could be the possible reasons behind it? In case additional information is needed, please let me know. Thank you. With warm regards, Pranjal Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver. Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener. This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] relaxation and optimisation using r2SCAN
Dear Prof. P. Blaha and Prof. Laurence Marks Thank you very much for your response Le ven. 2 juin 2023 à 17:20, Peter Blaha a écrit : > No, relaxation is not possible as forces with mGGA are not implemented. > > You only need init_mgga once (or most likely twice) in a directory. It > does not do anything with the struct files. > > > Am 02.06.2023 um 15:16 schrieb Hamza Bouafia: > > Dear WIEN2k users, > > using r2SCAN (mgga) > > - relaxation can be done with mGGA with WIEN2k*? > > - For optimization, we perform init_mgga at the beginning or we have to > > change the script to launch it at each case.struct > > thank you in advance > > H Bouafia > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] relaxation and optimisation using r2SCAN
Dear WIEN2k users, using r2SCAN (mgga) - relaxation can be done with mGGA with WIEN2k*? - For optimization, we perform init_mgga at the beginning or we have to change the script to launch it at each case.struct thank you in advance H Bouafia ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] phonon_analyse
Dear Prof. P. Blaha, the problem with phonon_analyse (precise positions in case.finM) in the new version still persists, but the modification ( https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21376.html) still works. Best regards H. Bouafia ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error while calculating elastic constant using IRelast
you can simply copy all the files of SRC_IRelast/script-elastic/* to $WIENROOT. Le dim. 5 juin 2022 à 00:57, Lyudmila Dobysheva via Wien < wien@zeus.theochem.tuwien.ac.at> a écrit : > 02.06.2022 20:21, 413119...@nitt.edu wrote: > > When i tried to calculte elastic constant using IRelast i was > > getting error as mentioned below.I dont know why the path of WIEN@k > > library is shown while executing calljob_lapw.so i kindly request you to > > look into this and help me to solve this error. > ... > > next is setrmt > > specify nn-bondlength factor: (usually=2) [and optionally dlimit, > ... > > /home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command > > not found. > > I did not work with this IRelast, so can only write general words that > there should be the settings in the package. > As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking > it to /WIEN2k_19.2/x will help. > > Best wishes > Lyudmila Dobysheva > -- > http://ftiudm.ru/content/view/25/103/lang,english/ > Institute of Physics and Technology, > Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. > 426000 Izhevsk Kirov str. 132 > Russia > --- > Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) > Skype: lyuka18 (office), lyuka17 (home) > E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] modified analyze_phonon file
Dear Prof. P. Blaha, With version 21.1, the precise positions of the atoms are added to case.struct, so the analyze_phonon script (which works with PHONON code) copies, to case.finM, the positions instead of the symmetry operations I modified the script (the modified part is indicated by H. Bouafia) and I tested it, the file is attached. Best regards analyse_phonon_lapw Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Mixing
Dear Prof. Laurence Marks, a very interesting work, Thank you very much Le mar. 17 août 2021 à 22:59, Laurence Marks a écrit : > If any is interested, the current mixer (21.1) is described in > https://doi.org/10.1021/acs.jctc.1c00630 , which is also the appropriate > reference if needed. > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Fwd: bug in qtl
Dear Prof. P. Blaha, because there are several calculation files already carried out on my pc, I have tested both scripts for nm(with & without so), sp( with & without so ) without any problem. Thank you very much H.Bouafia Le lun. 31 mai 2021 à 07:06, Peter Blaha a écrit : > I can confirm the problems with x qtl -p. > > Actually, there are several problems: > > set sowas missing in qtlpara_lapw, as already found. > > As Laurence Marks suspected, the setting of "-1" in qtl.def for some > files with "unknown" presence causes errors (-1 forces a "read-only" > open statement, but this requires that the file is present.) > > The qtl program requires the presence of case.scf2 und case.weight, > which are produced by lapw2. Thus it is mandatory to run x lapw2 > -fermi (-p) when you execute lapw1 with a new k-mesh). > > I changed the x_lapw script and include this lapw2 step before the qtl > program is executed. > > I attach the modified qtlpara_lapw and x_lapw > > Please let me know if it works that way in all cases (I have not tested > -so, spin-polarization or -hf, but in principle the fix includes these > options). > > > > Am 29.05.2021 um 18:15 schrieb Hamza Bouafia: > > Dear Prof. Gavin, > > indeed, the addition of "set so" solves the problem of the error > > "undefined variable" but gives a new error: > > ## > > running QTL in parallel mode > > calculating QTL's from parallel vectors > > QTL - Error > > 0.057u 0.043s 0:00.08 112.5% 0+0k 0+48io 0pf+0w > > ## > > In attached files you find error and def files > > sincerely > > > > Le sam. 29 mai 2021 à 17:02, Abo, Gavin Sky > <mailto:gs...@crimson.ua.edu>> a écrit : > > > > When I implemented Prof. Blaha's fix put into WIEN2k 21.1, I took it > > as given at: > > > > > > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html > > < > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html > > > > > > > > The "so: Undefined variable" suggests I may have been missing > > something which Prof. Blaha may have had his personal file when he > > tested the change to qtlpara_lapw that never made it into WIEN2k > 21.1. > > > > > > It might be that "set so" needs added, similar to lapw2para_lapw, > > near the top of the qtlpara_lapw file like: > > > > > > set sc > > set so# semicore-switch > > set cmplx > > > > You could maybe give that a try to see if it fixes the "so: > > Undefined variable" error. Though, it is also possible another > > error will reveal itself after that. > > > > > > On 5/29/2021 9:02 AM, Laurence Marks wrote: > >> This might be a recent addition if "-1" in the def, I will leave > >> it to Peter.. > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] bug in qtl
Dear Prof. Gavin, indeed, the addition of "set so" solves the problem of the error "undefined variable" but gives a new error: ## running QTL in parallel mode calculating QTL's from parallel vectors QTL - Error 0.057u 0.043s 0:00.08 112.5% 0+0k 0+48io 0pf+0w ## In attached files you find error and def files sincerely Le sam. 29 mai 2021 à 17:02, Abo, Gavin Sky a écrit : > When I implemented Prof. Blaha's fix put into WIEN2k 21.1, I took it as > given at: > > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html > > > The "so: Undefined variable" suggests I may have been missing something > which Prof. Blaha may have had his personal file when he tested the change > to qtlpara_lapw that never made it into WIEN2k 21.1. > > > It might be that "set so" needs added, similar to lapw2para_lapw, near the > top of the qtlpara_lapw file like: > > > set sc > set so# semicore-switch > set cmplx > > You could maybe give that a try to see if it fixes the "so: Undefined > variable" error. Though, it is also possible another error will reveal > itself after that. > > On 5/29/2021 9:02 AM, Laurence Marks wrote: > > This might be a recent addition if "-1" in the def, I will leave it to > Peter.. > > --- > Prof Laurence Marks > "Research is to see what everyone else has seen, and to think what nobody > else has thought", Albert Szent-Györgyi > www.numis.northwestern.edu > > On Sat, May 29, 2021, 09:43 Hamza Bouafia wrote: > >> Dear Prof. L. Marks, >> I carried out several tests and I noticed that the program crach only in >> parallel mode, and here is the error message obtained after: >> x lapw1 -p >> x qtl -p >> # error message >> running QTL in parallel mode >> calculating QTL's from parallel vectors >> so: Undefined variable. >> 0.014u 0.022s 0:00.02 150.0% 0+0k 0+24io 0pf+0w >> error: command /home/job/Wien2k/qtlpara -c qtl.def failed >> >> i think the error is in qtlpara file and not qtl program. >> in attached file you find the error and def files >> for the version, of course, it's 21.1 >> for my previous message, I ask you to ignore it because the error was >> obvious because I launched x qtl after a parallel calculation of lapw1 >> Sincerely >> >> Le sam. 29 mai 2021 à 14:24, Laurence Marks a >> écrit : >> >>> Before Peter asks, is this 21.1 & what is in qtl.def ? >>> >>> --- >>> Prof Laurence Marks >>> "Research is to see what everyone else has seen, and to think what >>> nobody else has thought", Albert Szent-Györgyi >>> www.numis.northwestern.edu >>> >>> On Sat, May 29, 2021, 07:19 Hamza Bouafia wrote: >>> >>>> Dear Prof. P. Blaha, >>>> >>>> I think there is a bug in qtl program (x qtl) for non-magnetic >>>> calculations, it is trying to open case.vectordn file instead of >>>> case.vector. >>>> >>>> The error message in qtl.error file : >>>> >>>> 'QTL' - can't open unit: >>>> 10 >>>> >>>> 'QTL' -filename: >>>> ./CuInS2.vectordn >>>> >>>> 'QTL' - status: unknown form: unformatted >>>> >>>> Sincerely >>>> >>>> H.BOUAFIA >>>> >>> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > qtl.def Description: Binary data qtl.error Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] bug in qtl
Dear Prof. L. Marks, I carried out several tests and I noticed that the program crach only in parallel mode, and here is the error message obtained after: x lapw1 -p x qtl -p # error message running QTL in parallel mode calculating QTL's from parallel vectors so: Undefined variable. 0.014u 0.022s 0:00.02 150.0% 0+0k 0+24io 0pf+0w error: command /home/job/Wien2k/qtlpara -c qtl.def failed i think the error is in qtlpara file and not qtl program. in attached file you find the error and def files for the version, of course, it's 21.1 for my previous message, I ask you to ignore it because the error was obvious because I launched x qtl after a parallel calculation of lapw1 Sincerely Le sam. 29 mai 2021 à 14:24, Laurence Marks a écrit : > Before Peter asks, is this 21.1 & what is in qtl.def ? > > --- > Prof Laurence Marks > "Research is to see what everyone else has seen, and to think what nobody > else has thought", Albert Szent-Györgyi > www.numis.northwestern.edu > > On Sat, May 29, 2021, 07:19 Hamza Bouafia wrote: > >> Dear Prof. P. Blaha, >> >> I think there is a bug in qtl program (x qtl) for non-magnetic >> calculations, it is trying to open case.vectordn file instead of >> case.vector. >> >> The error message in qtl.error file : >> >> 'QTL' - can't open unit: >> 10 >> >> 'QTL' -filename: >> ./CuInS2.vectordn >> >> 'QTL' - status: unknown form: unformatted >> >> Sincerely >> >> H.BOUAFIA >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CaOlkFV55iKhSmfeUfWBY36Six1dlzjPp90th4uVzq7CakFRAFfO9jZN2TgKqI88VfybkQ$ >> SEARCH the MAILING-LIST at: >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CaOlkFV55iKhSmfeUfWBY36Six1dlzjPp90th4uVzq7CakFRAFfO9jZN2TgKqI_sClQsVA$ >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > qtl.error Description: Binary data qtl.def Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] bug in qtl
Dear Prof. P. Blaha, I think there is a bug in qtl program (x qtl) for non-magnetic calculations, it is trying to open case.vectordn file instead of case.vector. The error message in qtl.error file : 'QTL' - can't open unit: 10 'QTL' -filename: ./CuInS2.vectordn 'QTL' - status: unknown form: unformatted Sincerely H.BOUAFIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] PBE+D2/PBE
Dear Pr. F. Tran Thank you very much for your reply We have studied a given compound in several structural phases; with PBE we found that it is stable in p42/mnm so another work that used PBE+D2 found that it is stable in p63/mmc. how can we know which of the two methods is more accurate if there are no experimental results for comparison? Le sam. 18 mai 2019 à 21:03, a écrit : > Hi, > > Yes PBE+D2 is available in WIEN2k. How to use it is explained in > sections 4.5.12 and 7.2.2 of the user's guide. > > F. Tran > > On Saturday 2019-05-18 20:34, Hamza Bouafia wrote: > > >Date: Sat, 18 May 2019 20:34:14 > >From: Hamza Bouafia > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwien.ac.at> > >To: wien@zeus.theochem.tuwien.ac.at > >Subject: [Wien] PBE+D2/PBE > > > >Dear Pr. P Blaha and WIEN2k users; > > > >Is PBE+D2 ( Grimme’s D2 correction ) included in the Wien2k code? > > > >I studied many structural phases of a given compound with GGA-PBE and i > have found results that are inconsistent with those of another paper that > used PBE+D2. > >how to know which method is the right one (PBE or PBE-D2).? > > > >Thank you in advance > > > >___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] PBE+D2/PBE
Dear Pr. P Blaha and WIEN2k users; Is PBE+D2 ( Grimme’s D2 correction ) included in the Wien2k code? I studied many structural phases of a given compound with GGA-PBE and i have found results that are inconsistent with those of another paper that used PBE+D2. how to know which method is the right one (PBE or PBE-D2).? Thank you in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
