Re: [Wien] error in optimization
Dear Gavin Thank you. Now the calculation is running well. Regards M. Sajjad On Sun, May 26, 2013 at 10:45 PM, Gavin Abo gs...@crimson.ua.edu wrote: Change third line 48 48 72 1.0 1 to 0 0 0 2.0 1 or change IFFT-factor to 3 48 48 72 3.0 1 On 5/26/2013 7:27 AM, Muhammad Sajjad wrote: Dear Gavin Thank you for your guidance. I am sorry to say that I can not find the relative solution or might be I am following your instruction in wrong way. I am displaying the data that OPT.in0 contains in my case *TOT 11(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)* *NR2V IFFT (R2V)* * 48 48 721.00 1min IFFT-parameters, enhancement factor, iprint* According to the link http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html how should I change this file. With Regards M. SAJJAD ___ 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 optimization
Dear Wien2k Members I am performing optimization of a ternary alloy. I used the values -5, 0 and 5. for the first two values, it runs quite well but occurs in the third value and it is *ERROR status in OPT1_vol___5.0 stop error XCPOT3 - Error in cycle 2ETEST: 0 CTEST: 0 MIXER END CORE END CORE END LAPW2 END LAPW2 END LAPW1 END LAPW1 END LAPW0 END* One more information that I used the command *runsp_lapw -cc 0.1 -in1new 2 -i 40* in edit optimize.job. Can someone please let me know why this error appears and what is its solution? Wit thanks in advance M. Sajjad ___ 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 optimization
Dear Gavin Thank you for your guidance. I am sorry to say that I can not find the relative solution or might be I am following your instruction in wrong way. I am displaying the data that OPT.ino contains in my case *TOT 11(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)* *NR2V IFFT (R2V)* * 48 48 721.00 1min IFFT-parameters, enhancement factor, iprint* According to the link http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016784.html how should I change this file. With Regards M. SAJJAD ___ 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] mixing factor value and an error
Dear Wien2k users I want to know that what value we should usually select for mixing factor while making some change in case.inm file during mBJ calculations? the relative line is given below 0.20mixing FACTOR for BROYD/PRATT scheme and I used the command runsp_lapw -cc 0.1 -in1new 2 -i 100 but the charge is not converged after SCF. Although this problem was solved by setting 0.10mixing FACTOR for BROYD/PRATT scheme and runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI but I want to know if someone has more information. After mBJ, I calculated band structure and faced an error on clicking spaghetti -up and the error was number of k-points read in case.vector= 51 error reading QTLs (inconsistent qtl-file): band: 44 k-point: 24 execution continued without fat-bands SPAGH END 0.040u 0.032s 0:00.07 100.0%0+0k 0+1744io 0pf+0w and then clicked the last step and got the band structure. what is the solution to this error and is the band structure right? Regards M. Sajjad ___ 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] An error during mBJ calculations
Dear Luis I have done this job. this morning when i tried to run a simple SCF, an error occurred on pressing x nn in initial calculations, and the error is sh: line 22: x: command not found DO you know what the problem is? Thank you. Regards On Mon, May 20, 2013 at 8:50 PM, Luis Ogando lcoda...@gmail.com wrote: Hi Sajjad, No problem ! The message is : --- The situational problem with the fftpack routine might be due to some inconsistency in the array usage. Maybe Prof. Blaha can provide or confirm whether the fix below works properly. Lines 392-294 in SRC_lapw0/fft_modules.F: real(kind=8) :: DWORK(:) complex(kind=8) :: CWORK(:) complex(kind=8) :: C(LDC1,LDC2,N3,2) Lines 21-22 in SRC_lapw0/vresp.F: DOUBLE PRECISION DWORK(:) COMPLEX*16 CWORK(:) It runs without error with the following changes. Lines 392-293 in SRC_lapw0/fft_modules.F: real(kind=8) DWORK(*) complex(kind=8) CWORK(*) complex(kind=8) C(LDC1,LDC2,N3,2) needed too?? Lines 21-22 in SRC_lapw0/vresp.F: DOUBLE PRECISION DWORK(*) COMPLEX*16 CWORK(*) as the subroutine in SRC_lapw0/fftpack_helpers.f has DWORK(*) --- Luis 2013/5/20 Muhammad Sajjad sajja...@gmail.com Hi Luis thank you. but this link it not running? is it right? On Mon, May 20, 2013 at 8:30 PM, Luis Ogando lcoda...@gmail.com wrote: Hi Sajjad, Please see : http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07175.html In my case, the changes in vresp.F gave rise to compilation errors, but my problem was solved changing only fft_modules.F. All the best, Luis 2013/5/18 Muhammad Sajjad sajja...@gmail.com Dear WIen2k users I am using Wien2k 12 version I am performing mBj calculations. In the last step when I give the command runsp_lapw -cc 0.1 -in1new 2 -i 100 The following error appeared. [msajjad@msajjad SCF1]$ runsp_lapw -cc 0.1 -in1new 2 -i 100 LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source lapw0 00404BF6 c3fft_1_ 119 fftpack_helpers.f lapw0 00412829 fftpack_mp_c3fft_ 397 fft_modules.F lapw0 0047E542 vresp_106 vresp.F lapw0 00493E18 xcpot3_ 147 xcpot3.F lapw0 0044BF0E MAIN__ 1935 lapw0.F lapw0 004038EC Unknown Unknown Unknown libc.so.6 0034BF01ECDD Unknown Unknown Unknown lapw0 004037E9 Unknown Unknown Unknown stop error Can someone please help to overcome this problem? Regards M. Sajjad ___ 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 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] (no subject)
Dear Dr. K. C. Bhamu Thank you for your kind response. I started it again, but according to my previous experience I have done this for long time. Let see. I will update the status after it. Regards M. Sajjad On Thu, Apr 18, 2013 at 10:03 PM, Dr. K. C. Bhamu kcbham...@gmail.comwrote: Dear Sajjad Your are going on right way don't worry it can take few minutes to 1 hour regards, -- Dr. K. C. Bhamu Assistant Prof. of Physics Deptt. of Applied Science Jaipur National University, Jagatpura, Jaipur Mob. No. - 9782911977 ___ 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] what QTL-B error appears and how to avoid this?
*Hi wien2k Members I am running OPT for ZnTe with experimental lattice constant 6.089 A using WC-GGA scheme. RMT reduced valuse is 5 as well as 10 %. Every time i come across the error named QTL-B Error. Anybody can help me please, why this error appears and how to overcome this? Thank you. Regards* ERROR status in OPT6.089_vol__-5.0 stop error FORTRAN STOP L2main - QTL-B Error FORTRAN STOP LAPW1 END FORTRAN STOP LAPW0 END in cycle 5ETEST: .00520650 CTEST: .0881144 ec cc and fc_conv 1 0 1 FORTRAN STOP MIXER END FORTRAN STOP CORE END FORTRAN STOP LAPW2 END FORTRAN STOP LAPW1 END FORTRAN STOP LAPW0 END -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130104/83adabc9/attachment.htm
[Wien] an unknown error
thank you for your kind response. i can not understand the problem according to your directions. it is mine fault as i am not much experienced in Linux. i simply installed wien2k in root directory and now it is working fine. On Wed, Sep 19, 2012 at 1:32 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Check the compilation. sgroup is a C program, not fortran. cd SRC_sgroup more compile.msg Am 18.09.2012 10:39, schrieb Muhammad Sajjad: Respected Group Members hello. I re-installed wien2k version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler l_fcompxe_2013.0.079. when i start OPT then i found error on clicking 'x sgroup' in initialization, and the error is /home/WIEN2K/w2k8/sgroup: Command not found. /home/WIEN2K/w2k8/sgroup: Command not found. diff: OPT.outputsgroup: No such file or directory diff: OPT.outputsgroup1: No such file or directory /home/WIEN2K/w2k8/sgroup: Command not found. 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/WIEN2K/w2k8/sgroup -wi OPT.struct -wo OPT.struct_sgroup -set-TOL=0.1 failed I am unable to find the reason and solution to this problem. Please guide me in this regard. Thank you.. __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- --**--- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at --**--- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/20120929/a399f0ae/attachment.htm
[Wien] an unknown error
Respected Group Members hello. I re-installed wien2k version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler l_fcompxe_2013.0.079. when i start OPT then i found error on clicking 'x sgroup' in initialization, and the error is /home/WIEN2K/w2k8/sgroup: Command not found. /home/WIEN2K/w2k8/sgroup: Command not found. diff: OPT.outputsgroup: No such file or directory diff: OPT.outputsgroup1: No such file or directory /home/WIEN2K/w2k8/sgroup: Command not found. 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/WIEN2K/w2k8/sgroup -wi OPT.struct -wo OPT.struct_sgroup -set-TOL=0.1 failed I am unable to find the reason and solution to this problem. Please guide me in this regard. Thank you.. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120918/816efa19/attachment.htm
[Wien] Fwd: problem with display of SCF results with Wi2ek version 8
Thank you so much Professor. It is working now. On 8/28/12, Gavin Abo gsabo at crimson.ua.edu wrote: Did you read the post: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-August/013498.html and try changing set data style to set style data in the scripts? On 8/28/2012 12:16 AM, Muhammad Sajjad wrote: Thank you prof. could you let me know the solution to this problem? i have checked mailing list but unfortunately i can not solve it. On 8/27/12, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Some graphics options of old versions of WIEN2k are not compatible with new gnuplot versions. There were several posts on the mailing list describing these problems. Am 27.08.2012 06:03, schrieb Muhammad Sajjad: Respected Group Members I am running wien version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler intel_fortran_composer_xe_2011_lin. The purpose of my calculations is to get quantity ELECTRON DENSITY (ED) and DOS. I have completed SCF but when i try to get ED DOS then the plots do not appear.what does happen there, i have attached it herewith the mail. please see the attachment. even though i have installed gnuplot with command yum install gnuplot. Also when i run SCF with 11 version then it works but i want to use 8 version as i have some problems with version 11. Please help me in this regard. In advance, thanks a lot. Kind Regards M. Sajjad ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Fwd: problem with display of SCF results with Wi2ek version 8
Thank you prof. could you let me know the solution to this problem? i have checked mailing list but unfortunately i can not solve it. On 8/27/12, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Some graphics options of old versions of WIEN2k are not compatible with new gnuplot versions. There were several posts on the mailing list describing these problems. Am 27.08.2012 06:03, schrieb Muhammad Sajjad: Respected Group Members I am running wien version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler intel_fortran_composer_xe_2011_lin. The purpose of my calculations is to get quantity ELECTRON DENSITY (ED) and DOS. I have completed SCF but when i try to get ED DOS then the plots do not appear.what does happen there, i have attached it herewith the mail. please see the attachment. even though i have installed gnuplot with command yum install gnuplot. Also when i run SCF with 11 version then it works but i want to use 8 version as i have some problems with version 11. Please help me in this regard. In advance, thanks a lot. Kind Regards M. Sajjad ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Fwd: problem with display of SCF results with Wi2ek version 8
Respected Group Members I am running wien version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler intel_fortran_composer_xe_2011_lin. The purpose of my calculations is to get quantity ELECTRON DENSITY (ED) and DOS. I have completed SCF but when i try to get ED DOS then the plots do not appear.what does happen there, i have attached it herewith the mail. please see the attachment. even though i have installed gnuplot with command yum install gnuplot. Also when i run SCF with 11 version then it works but i want to use 8 version as i have some problems with version 11. Please help me in this regard. In advance, thanks a lot. Kind Regards M. Sajjad -- next part -- A non-text attachment was scrubbed... Name: Screenshot at 2012-08-15 02_47_03.png Type: image/png Size: 16101 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/2280cee3/attachment-0001.png
