[Wien] SOC strength
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[Wien] Fw: plz help required
The error message indicates that you should include one more option to your LAPW2 calculation (-so). It seems that you did a spin-orbit calculation before. Thus the correct command should be (at least): x lapw2 -qtl -c -p -so And if you did a spin polarized calculation, you should also include (-up) and then (-dn): x lapw2 -qtl -c -p -so -up x lapw2 -qtl -c -p -so -dn A way to solve the problem yourself is to look at the origin of the missing file GBG-2.energyso_1. In the userguide, at page 36, a table provides all the input and output files of the routines used in WIEN2k. It appears in this table that case.energyso is created by LAPWSO and case.energy is used by LAPW2. Best Regards Xavier On 04/09/2012 10:09 AM, arqum hashmi wrote: Dear wien 2k users , i am doing non spin polarized calculation and i want to calculate partial charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option calculate partial charges it gives this error. running LAPW2 in parallel mode calculating QTL's from parallel vectors FERMI - Error 0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error when i saw error files in lapw2.error file, this error message is printed there Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: GBG-2.energyso_1 i don't know how to solve this and why this error occurred. Please guide me how to solve this. i will be very grateful to you. Best Regards Arqum Hashmi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/67f23d80/attachment.htm
[Wien] Fw: plz help required
Could you copy and paste the :log file? Regards Xavier On 04/10/2012 07:58 AM, arqum hashmi wrote: Thanks a lot Sir Xavier, but i mentioned before that i am doing non spin polarized calculation so why i include spin orbit interaction. why it gives this option although i did non-spin polarized calculation. Please guide me in this regard because this error not has any sense. Best Regards Arqum hashmi *From:* Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Monday, April 9, 2012 10:45 PM *Subject:* Re: [Wien] Fw: plz help required The error message indicates that you should include one more option to your LAPW2 calculation (-so). It seems that you did a spin-orbit calculation before. Thus the correct command should be (at least): x lapw2 -qtl -c -p -so And if you did a spin polarized calculation, you should also include (-up) and then (-dn): x lapw2 -qtl -c -p -so -up x lapw2 -qtl -c -p -so -dn A way to solve the problem yourself is to look at the origin of the missing file GBG-2.energyso_1. In the userguide, at page 36, a table provides all the input and output files of the routines used in WIEN2k. It appears in this table that case.energyso is created by LAPWSO and case.energy is used by LAPW2. Best Regards Xavier On 04/09/2012 10:09 AM, arqum hashmi wrote: Dear wien 2k users , i am doing non spin polarized calculation and i want to calculate partial charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option calculate partial charges it gives this error. running LAPW2 in parallel mode calculating QTL's from parallel vectors FERMI - Error 0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error when i saw error files in lapw2.error file, this error message is printed there Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: GBG-2.energyso_1 i don't know how to solve this and why this error occurred. Please guide me how to solve this. i will be very grateful to you. Best Regards Arqum Hashmi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/b132cf3b/attachment.htm
[Wien] Fw: plz help required
Very Very thanks Sir Xavier, i am copying my log file here. Please see it and guide me. Thu Apr? 5 10:23:48 KST 2012; (x) nn -p Thu Apr? 5 10:23:54 KST 2012; (x) sgroup -p Thu Apr? 5 10:24:01 KST 2012; (x) symmetry -p Thu Apr? 5 10:24:06 KST 2012; (x) lstart -p Thu Apr? 5 10:24:17 KST 2012; (x) kgen Thu Apr? 5 10:24:20 KST 2012; (x) kgen -p -c Thu Apr? 5 10:24:25 KST 2012; (x) dstart -c -p -c ;?? (run_lapw) options: -p -i 100 -ec 0.001 -cc 0.001 -NI Thu Apr? 5 10:24:58 KST 2012; (x) lapw0 -p Thu Apr? 5 10:25:16 KST 2012; (x) lapw1 -c -p Thu Apr? 5 10:32:21 KST 2012; (x) lapw2 -c -p Thu Apr? 5 10:32:32 KST 2012; (x) sumpara -d Thu Apr? 5 10:32:33 KST 2012; (x) lcore Thu Apr? 5 10:32:34 KST 2012; (x) mixer Thu Apr? 5 10:32:35 KST 2012; (x) lapw0 -p Thu Apr? 5 10:32:53 KST 2012; (x) lapw1 -c -p Thu Apr? 5 10:39:59 KST 2012; (x) lapw2 -c -p Thu Apr? 5 10:40:10 KST 2012; (x) sumpara -d Thu Apr? 5 10:40:11 KST 2012; (x) lcore Thu Apr? 5 10:40:12 KST 2012; (x) mixer Thu Apr? 5 10:40:13 KST 2012; (x) lapw0 -p Thu Apr? 5 10:40:31 KST 2012; (x) lapw1 -c -p Thu Apr? 5 10:47:36 KST 2012; (x) lapw2 -c -p Thu Apr? 5 10:47:47 KST 2012; (x) sumpara -d Thu Apr? 5 10:47:48 KST 2012; (x) lcore Thu Apr? 5 10:47:49 KST 2012; (x) mixer Thu Apr? 5 10:47:50 KST 2012; (x) lapw0 -p Thu Apr? 5 10:48:08 KST 2012; (x) lapw1 -c -p Thu Apr? 5 10:55:13 KST 2012; (x) lapw2 -c -p Thu Apr? 5 10:55:24 KST 2012; (x) sumpara -d Thu Apr? 5 10:55:25 KST 2012; (x) lcore Thu Apr? 5 10:55:26 KST 2012; (x) mixer Thu Apr? 5 10:55:27 KST 2012; (x) lapw0 -p Thu Apr? 5 10:55:45 KST 2012; (x) lapw1 -c -p Thu Apr? 5 11:02:51 KST 2012; (x) lapw2 -c -p Thu Apr? 5 11:03:02 KST 2012; (x) sumpara -d Thu Apr? 5 11:03:03 KST 2012; (x) lcore Thu Apr? 5 11:03:04 KST 2012; (x) mixer Thu Apr? 5 11:03:05 KST 2012; (x) lapw0 -p Thu Apr? 5 11:03:23 KST 2012; (x) lapw1 -c -p Thu Apr? 5 11:10:28 KST 2012; (x) lapw2 -c -p Thu Apr? 5 11:10:39 KST 2012; (x) sumpara -d Thu Apr? 5 11:10:40 KST 2012; (x) lcore Thu Apr? 5 11:10:40 KST 2012; (x) mixer Thu Apr? 5 11:10:42 KST 2012; (x) lapw0 -p Thu Apr? 5 11:11:00 KST 2012; (x) lapw1 -c -p Thu Apr? 5 11:18:04 KST 2012; (x) lapw2 -c -p Thu Apr? 5 11:18:15 KST 2012; (x) sumpara -d Thu Apr? 5 11:18:16 KST 2012; (x) lcore Thu Apr? 5 11:18:17 KST 2012; (x) mixer Thu Apr? 5 11:18:18 KST 2012; (x) lapw0 -p Thu Apr? 5 11:18:36 KST 2012; (x) lapw1 -c -p Thu Apr? 5 11:25:42 KST 2012; (x) lapw2 -c -p Thu Apr? 5 11:25:53 KST 2012; (x) sumpara -d Thu Apr? 5 11:25:54 KST 2012; (x) lcore Thu Apr? 5 11:25:55 KST 2012; (x) mixer Thu Apr? 5 11:25:56 KST 2012; (x) lapw0 -p Thu Apr? 5 11:26:14 KST 2012; (x) lapw1 -c -p Thu Apr? 5 11:33:19 KST 2012; (x) lapw2 -c -p Thu Apr? 5 11:33:30 KST 2012; (x) sumpara -d Thu Apr? 5 11:33:31 KST 2012; (x) lcore Thu Apr? 5 11:33:32 KST 2012; (x) mixer Thu Apr? 5 11:33:33 KST 2012; (x) lapw0 -p Thu Apr? 5 11:33:51 KST 2012; (x) lapw1 -c -p Thu Apr? 5 11:40:56 KST 2012; (x) lapw2 -c -p Thu Apr? 5 11:41:07 KST 2012; (x) sumpara -d Thu Apr? 5 11:41:08 KST 2012; (x) lcore Thu Apr? 5 11:41:08 KST 2012; (x) mixer Fri Apr? 6 15:55:09 KST 2012; (x) lapw2 -p -qtl -c Fri Apr? 6 15:55:35 KST 2012; (x) qtl -p -c Fri Apr? 6 15:56:01 KST 2012; (x) tetra -p -c Fri Apr? 6 15:56:12 KST 2012; (x) qtl -p -c Fri Apr? 6 15:56:41 KST 2012; (x) tetra -p -c Fri Apr? 6 16:22:28 KST 2012; (x) lapw1 -band -p -c Fri Apr? 6 16:49:16 KST 2012; (x) spaghetti -p -c Fri Apr? 6 16:55:03 KST 2012; (x) lapw1 -band -p -c Fri Apr? 6 17:00:19 KST 2012; (x) lapw1 -band -p -c Fri Apr? 6 17:03:45 KST 2012; (x) lapw1 -band -p -c Fri Apr? 6 21:17:02 KST 2012; (x) lapw1 -band -p -c Fri Apr? 6 21:19:52 KST 2012; (x) lapw1 -band -p -c Fri Apr? 6 21:20:28 KST 2012; (x) lapw1 -band -p -c Fri Apr? 6 21:21:12 KST 2012; (x) lapw1 -band -p -c Fri Apr? 6 21:22:04 KST 2012; (x) spaghetti -p -c Fri Apr? 6 21:22:30 KST 2012; (x) lapw1 -band -p -c Fri Apr? 6 21:56:12 KST 2012; (x) spaghetti -p -c Fri Apr? 6 22:02:36 KST 2012; (x) lapw2 -band -qtl -c -p -c Fri Apr? 6 22:04:13 KST 2012; (x) spaghetti -p -c Fri Apr? 6 22:04:37 KST 2012; (x) lapw2 -band -qtl -c -p -c Fri Apr? 6 22:05:32 KST 2012; (x) spaghetti -p -c Fri Apr? 6 22:06:25 KST 2012; (x) lapw2 -band -qtl -c -p -c Fri Apr? 6 22:07:30 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:01:56 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:02:11 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:02:37 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:03:09 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:03:31 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:03:58 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:04:48 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:16:50 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:17:13 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:17:49 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:18:06 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:18:14 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:20:04 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:20:47 KST 2012; (x) spaghetti -p -c Mon Apr? 9 11:21:15 KST 2012; (x) spaghetti -p -c Mon Apr? 9
[Wien] Fw: plz help required
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/f3ba9b0b/attachment.htm
[Wien] Fw: plz help required
/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/3700e083/attachment-0001.htm
[Wien] Fw: plz help required
Dear Sir Xavier, i? am very grateful for you guidance to sort out? the problem. may be it happened but i don't think so because i have 5 more different structure like this and all giving the same problem. Anyway,? when i typed the x lapw2 -p -qtl -c. i t gives this error. hashumi at spin-hong:~/WIEN2k/GBG-2 x lapw2 -p -qtl -c running LAPW2 in parallel mode calculating QTL's from parallel vectors forrtl: severe (24): end-of-file during read, unit 30, file /home/hashumi/WIEN2k/GBG-2/GBG-2.energy_1 Image? PC??? Routine??? Line??? Source lapw2c 081183AF? Unknown?? Unknown? Unknown lapw2c 081179CF? Unknown?? Unknown? Unknown lapw2c 080DA90E? Unknown?? Unknown? Unknown lapw2c 080AA014? Unknown?? Unknown? Unknown lapw2c 080A9C9E? Unknown?? Unknown? Unknown lapw2c 080C06FD? Unknown?? Unknown? Unknown lapw2c 08069CAB? fermi_ 43? fermi_tmp_.F lapw2c 080900A9? MAIN__??? 278? lapw2_tmp_.F lapw2c 0804A491? Unknown?? Unknown? Unknown libc.so.6? 5620D8AC? Unknown?? Unknown? Unknown lapw2c 0804A3D1? Unknown?? Unknown? Unknown 0.124u 0.132s 0:00.40 62.5% 0+0k 0+0io 2pf+0w (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error (standard_in) 1: parse error and the file GBG-2.energy_1is empty. now what can i do. ?i am very very thankful? to you. Thanks and RegardsArqum Hashmi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/509dadab/attachment.htm
[Wien] Fw: plz help required
Thanks a lot sir xavier , yeah you are right i should clean my directory and start it again. ?Anyway i? am very grateful for you guidance to sort out? the problem. i will do it. Thanks and Regards Arqum Hashmi From: Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, April 9, 2012 11:29 PM Subject: Re: [Wien] Fw: plz help required My feeling is that you should clean your directory first and restart from the SCF that you have previously saved. Indeed, you have realized many calculations to analyze your data and some of them include the option (SO). For instance: Mon Apr? 9 15:21:40 KST 2012; (x) qtl -p -so -c I believe that the origin of your problem comes from here. Regards Xavier -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/0d2dd6f6/attachment.htm
[Wien] Spin-orbit coupling does not change the DOS nature
Dear wien developer and users, Since few weeks, I am concentrating on the calculations of spin-polarized iridates with inclusion of spin-orbit coupling. The scf cycles converges smoothly but there is variation in DOS case. In band structure, I get the coupled bandstructure for spin-up and spin down (I mean, the up and down bandstructure are same which is due to coupling of spin up and spin down bands). But in the DOS plots, I observed two kinds of DOS (spin-up and spin-down) with different DOS in spin up and spin down. Could anyone tell me how the DOS cases differ from that of band structure. If this case is correct I would like to know the reason. If not correct, how can I correct. Similarly, for 5d atoms, the U value is small due to which spin-orbit interaction parameter is large (~2 eV). But by using wien2k, I found that it generates by itself. In such case, how will we know whether the generated parameters are the required one for our calculations. Is there any way to change the spin-orbit coupling parameter. Thank you in advance -- M. P. Ghimire NIMS, Tsukuba -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/e8351371/attachment.htm
[Wien] supercell erro
Dear Wien2k Users .I still have a problem with the run of the supercell structure I have desgined the structure of the ZnSe1-xSx, then I tried to run the code, but an error massage tel me that there is an arror in LAPW2. LAPW2 -c (-7:48:06) segmentation fault 0406u 0.296s 0:00.70 98.5% 0+0k 0+0io 0pf+0w error: command /root/WIEN2K/lapw2.def failed stop error I Try a reduced RKMAX and check if the problem goes away. but the error still as it was. I work using Dell computer 3.2GHz ram 3 MB 320 HD I'm using WIEN2K_11 (excutable files) . Ididn't use fortran compiler I tried to change the value Please tell me if i missed anything to run the code thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120410/5f737568/attachment.htm
