[Wien] How to plot partial band structure
Dear users,please tell me how can I plot a partial band structure.Thanks 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
Re: [Wien] about xcrysden
try with this in terminal: sudo apt-get install libXss.so.1 sudo apt-get install apt-file apt-file update apt-file search libXss.so.1 sudo apt-get install libxss1 sudo apt-get install libXss.so.1 sudo apt-get install gnome-desktop-environment sudo apt-get update Le Samedi 21 décembre 2013 21h58, Telem Unsal telemun...@gmail.com a écrit : i am using w2web locally on my computer and have ubuntu 12.04 desktop version. So i don't use ssh or vnc. Thanks 21 Aralık 2013 Cumartesi tarihinde Gavin Abo adlı kullanıcı şöyle yazdı: Probably nobody can help, because you have not provide enough information, especially about your system configuration. Are you running w2web locally on the computer, running w2web on a remote computer with a VNC connection, or running w2web from a remote computer including a ssh connection with X11 forwarding? On 12/21/2013 1:25 PM, Telem Unsal wrote: Dear wien2k community, I have installed xcrysden but while trying to view structure by using w2web a warning appears Requires X-Windows system ... . How can i use xcrysden? best regards, telem -- R. As. Telem Şimşek Phys. Eng. Dept., SNTG Lab., Hacettepe Unv., Beytepe/ANKARA Phone: +903122976147 ___ 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 -- R. As. Telem Şimşek Phys. Eng. Dept., SNTG Lab., Hacettepe Unv., Beytepe/ANKARA Phone: +903122976147 ___ 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] error in lapw2
I repeat the calculation using the original case.in2c x kgen (2) x lapw1 x lapw2 -fermi STOP LAPW2 - FERMI; weighs written 3.6u 0.0s 0:03.70 99.7% 0+0k 0+11520io 0pf+0w Le Jeudi 19 décembre 2013 8h49, Peter Blaha pbl...@theochem.tuwien.ac.at a écrit : Please repeat the calculations, but use the original case.in2c file (maybe you made an error during editing this file). Then do: x kgen (2) x lapw1 (you don't need -c, this is done automatically) x lapw2 -fermi (do NOT edit case.in2c before) On 12/18/2013 05:31 PM, berber mo wrote: Dear all users. I install the latest version of WIEN2k (13.1) I try to calculate the optic properties : 1-x kgen (with 2) 2-x lapw1 -c 3-change fermi in place tot (case.in2c) 4-x lapw2 -c -fermi and I get this error At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy') Fortran runtime error: Bad real number in item 0 of list input 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w error: command /home/berber/wien/lapw2c lapw2.def failed I waiting for your help best regards ___ 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 -- P.Blaha -- 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.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] error in lapw2
Dear all users. I install the latest version of WIEN2k (13.1) I try to calculate the optic properties : 1-x kgen (with 2) 2-x lapw1 -c 3-change fermi in place tot (case.in2c) 4-x lapw2 -c -fermi and I get this error At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy') Fortran runtime error: Bad real number in item 0 of list input 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w error: command /home/berber/wien/lapw2c lapw2.def failed I waiting for your help best regards ___ 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] error in mBJ
hello dear users.. i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64 i have a problem, with mBJ and i follow the instructions in userguide. i try with GaAs structure : berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.inm_vresp and changed to R2V in GaAs.in0 Now do: run_lapw -i 1 -NI # to prepare the r2v and vresp files save_lapw -d pbe # save the pbe run init_mbj_lapw # rerun the init script to finish mbj-initialization berber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1 hup: Command not found. ERROR: option lapw does not exist ! STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 stop berber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NI hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 stop berber@berber:~/WIEN2k/GaAs$ save_lapw -d pbe New version of save_lapw selected Starting save: GaAs.struct - pbe/GaAs.struct GaAs.clmsum - pbe/GaAs.clmsum GaAs.clmup - pbe/GaAs.clmup GaAs.clmdn - pbe/GaAs.clmdn GaAs.dmatup - pbe/GaAs.dmatup GaAs.dmatdn - pbe/GaAs.dmatdn GaAs.dmatud - pbe/GaAs.dmatud GaAs.eeceup - pbe/GaAs.eeceup GaAs.eecedn - pbe/GaAs.eecedn GaAs.vorbup - pbe/GaAs.vorbup GaAs.vorbdn - pbe/GaAs.vorbdn GaAs.vrespsum - pbe/GaAs.vrespsum GaAs.vrespup - pbe/GaAs.vrespup GaAs.vrespdn - pbe/GaAs.vrespdn GaAs.kgen - pbe/GaAs.kgen GaAs.kgen_fbz - pbe/GaAs.kgen_fbz GaAs.kgen_ibz - pbe/GaAs.kgen_ibz GaAs.klist - pbe/GaAs.klist GaAs.ksym - pbe/GaAs.ksym GaAs.klist_fbz - pbe/GaAs.klist_fbz GaAs.klist_ibz - pbe/GaAs.klist_ibz GaAs.klist_rfbz - pbe/GaAs.klist_rfbz GaAs.outputkgenhf - pbe/GaAs.outputkgenhf GaAs.scf - pbe/GaAs.scf GaAs.scf2 - pbe/GaAs.scf2 GaAs.scf2up - pbe/GaAs.scf2up GaAs.scf2dn - pbe/GaAs.scf2dn GaAs.in0 - pbe/GaAs.in0 GaAs.in0abp - pbe/GaAs.in0abp GaAs.in0_st - pbe/GaAs.in0_st GaAs.in0_std - pbe/GaAs.in0berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.inm_vresp and changed to R2V in GaAs.in0 Now do: run_lapw -i 1 -NI # to prepare the r2v and vresp files save_lapw -d pbe # save the pbe run init_mbj_lapw # rerun the init script to finish mbj-initialization berber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1 hup: Command not found. ERROR: option lapw does not exist ! STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 stop berber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NI hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 stop berber@berber:~/WIEN2k/GaAs$ save_lapw -d pbe New version of save_lapw selected Starting save: GaAs.struct - pbe/GaAs.struct GaAs.clmsum - pbe/GaAs.clmsum GaAs.clmup - pbe/GaAs.clmup GaAs.clmdn - pbe/GaAs.clmdn GaAs.dmatup - pbe/GaAs.dmatup GaAs.dmatdn - pbe/GaAs.dmatdn GaAs.dmatud - pbe/GaAs.dmatud GaAs.eeceup - pbe/GaAs.eeceup GaAs.eecedn - pbe/GaAs.eecedn GaAs.vorbup - pbe/GaAs.vorbup GaAs.vorbdn - pbe/GaAs.vorbdn GaAs.vrespsum - pbe/GaAs.vrespsum GaAs.vrespup - pbe/GaAs.vrespup GaAs.vrespdn - pbe/GaAs.vrespdn GaAs.kgen - pbe/GaAs.kgen GaAs.kgen_fbz - pbe/GaAs.kgen_fbz GaAs.kgen_ibz - pbe/GaAs.kgen_ibz GaAs.klist - pbe/GaAs.klist GaAs.ksym - pbe/GaAs.ksym GaAs.klist_fbz - pbe/GaAs.klist_fbz GaAs.klist_ibz - pbe/GaAs.klist_ibz GaAs.klist_rfbz - pbe/GaAs.klist_rfbz GaAs.outputkgenhf - pbe/GaAs.outputkgenhf GaAs.scf - pbe/GaAs.scf GaAs.scf2 - pbe/GaAs.scf2 GaAs.scf2up - pbe/GaAs.scf2up GaAs.scf2dn - pbe/GaAs.scf2dn GaAs.in0 - pbe/GaAs.in0 GaAs.in0abp - pbe/GaAs.in0abp GaAs.in0_st - pbe/GaAs.in0_st GaAs.in0_std - pbe/GaAs.in0_std GaAs.in0_tmp - pbe/GaAs.in0_tmp GaAs.in1c - pbe/GaAs.in1c GaAs.in1_st - pbe/GaAs.in1_st GaAs.in2c - pbe/GaAs.in2c GaAs.in2_ls - pbe/GaAs.in2_ls GaAs.in2_st - pbe/GaAs.in2_st GaAs.in2_sy - pbe/GaAs.in2_sy GaAs.inc - pbe/GaAs.inc GaAs.inc_st - pbe/GaAs.inc_st GaAs.inm - pbe/GaAs.inm GaAs.inm_restart_st - pbe/GaAs.inm_restart_st GaAs.inm_st - pbe/GaAs.inm_st GaAs.inm_vresp - pbe/GaAs.inm_vresp GaAs.inq - pbe/GaAs.inq GaAs.inq_st - pbe/GaAs.inq_st GaAs.inso - pbe/GaAs.inso GaAs.inst - pbe/GaAs.inst GaAs.nmat_only - pbe/GaAs.nmat_only GaAs.vsp - pbe/GaAs.vsp GaAs.vspup - pbe/GaAs.vspup GaAs.vspdn - pbe/GaAs.vspdn GaAs.r2v - pbe/GaAs.r2v GaAs.r2vdn - pbe/GaAs.r2vdn broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf, struct and input files saved under pbe/GaAs berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.in0_grr and changed to 28 in GaAs.in0 Now do the mBJ calculation: run_lapw -i 80 ... berber@berber:~/WIEN2k/GaAs$ run_lapw -i 80 hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F
[Wien] mBJ error
Dear all I install the latest version of WIEN2k (13.1) I followed all the steps (MBJ) mentioned in userguide.. I chose the GaAs structure as an example but in the last step I have the following error: GaAs$ run_lapw -i 80 hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'GaAs.r2v') Fortran runtime error: Constant string in input format (1X, ,I10) ^ stop error ___ 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 in lapw2
thank you very much for your help Best wishes berber mohamed Le Vendredi 22 novembre 2013 11h54, Lyudmila Dobysheva lyuk...@mail.ru a écrit : 22.11.2013 00:06, berber mo пишет: i have this error i need your help: LAPW0 END LAPW1 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Stack trace terminated abnormally. stop error To obtain a reasonable reply you should describe your problem in a much more informative way. Search in the archives on the WIEN2k site these words (severe (174): SIGSEGV, segmentation fault occurred) and you'll see how to ask in order to obtain an answer. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ 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] problem with testpara
I use WIEN2k12 please tel me how to ceate a patch ? Le Samedi 16 novembre 2013 22h33, Gavin Abo gs...@crimson.ua.edu a écrit : What Wien2k version are you using? There is a patch for a version 12 bug at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07630.html On 11/16/2013 1:52 PM, berber mo wrote: dear all I have this problem with testpara: K-Vectors must be read from unit 4 for parallel execution! Change setting in case.in1! please help me best regards ___ 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] problem with testpara
I use WIEN2k12 please tel me how to create a patch ? Le Mardi 19 novembre 2013 23h35, berber mo berbermoha...@yahoo.fr a écrit : I use WIEN2k12 please tel me how to ceate a patch ? Le Samedi 16 novembre 2013 22h33, Gavin Abo gs...@crimson.ua.edu a écrit : What Wien2k version are you using? There is a patch for a version 12 bug at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07630.html On 11/16/2013 1:52 PM, berber mo wrote: dear all I have this problem with testpara: K-Vectors must be read from unit 4 for parallel execution! Change setting in case.in1! please help me best regards ___ 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 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] problem with testpara
I use WIEN2k12 please tel me how to create a patch ? Le Mardi 19 novembre 2013 23h38, berber mo berbermoha...@yahoo.fr a écrit : I use WIEN2k12 please tel me how to create a patch ? Le Mardi 19 novembre 2013 23h35, berber mo berbermoha...@yahoo.fr a écrit : I use WIEN2k12 please tel me how to ceate a patch ? Le Samedi 16 novembre 2013 22h33, Gavin Abo gs...@crimson.ua.edu a écrit : What Wien2k version are you using? There is a patch for a version 12 bug at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07630.html On 11/16/2013 1:52 PM, berber mo wrote: dear all I have this problem with testpara: K-Vectors must be read from unit 4 for parallel execution! Change setting in case.in1! please help me best regards ___ 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 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] problem with testpara
dear all I have this problem with testpara: K-Vectors must be read from unit 4 for parallel execution! Change setting in case.in1! please help me best regards___ 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] error in Lapw1 Seclr4 -PORTF(Scalapack/lapack) failed
i run scf without error but in lapw1-band I receive this message error. Cholesky Info = 5277 Seclr4 -PORTF(Scalapack/lapack) failed. please help me. ___ 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
