[Wien] Small agr bug in spag.f
Hi Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1. Cheers, Jianxin From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wed, 12 Sep 2012 13:32:51 -0600 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Small agr bug in spag.f Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1. An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE TiC atom 1 #k ene character syntax error: TITLE TiC atom 1 #k ene character The xmlabel is set for the case shown in the code below. For other cases, xmlabel is uninitialized and garbage out is written in the agr file. SRC_spaghetti/spag.f if(jatom.eq.0) goto 206 207 read(9,'(a80)',end=206) aline if(aline(2:5).eq.'JATO') then ... xmlabel1(:)=label1(:) !line 430 ... endif endif ... write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588 Therefore, the following change is suggested in spag.f: xmlabel1 ='' !Add at line 406 char0=0.01d0 Best Regards, Gavin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto: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/20120913/99dac257/attachment.htm
[Wien] Small agr bug in spag.f
The issue is not with grace. The problem only happens in a certain case. To reproduce, try the following. 1. In w2web, converge the scf cycle for the TiC example - Create TiC.struct with StructGen using the lattice and atomic position parameters in the UG - Click through the initialize calc. steps using default values, except use no spin-polarization and 1000 k-points - Run the scf cycle with charge convergence of 0.0001 2. After it converges in the 12 cycle, click Bandstructure under Tasks - Click create TiC.klist_band with fcc - Click x lapw1 -band - Click edit TiC.insp, copy/paste the fermi value on the screen into the file and change jatom value to 1 (there is no error if jatom is 0) - Click x spaghetti - In a terminal, run: xmgrace TiC.bands.agr - At least on my system, the error appears in the terminal because spag.f wrote ^@ characters in the agr file (without the fix) since xmlabel(:) is undefined. Note: Make sure that you don't do x lapw2 -band -qtl for a band character plot, you will not get an error because xmlabel1(:)=label1(:) is reached inside of the if statement. On 9/13/2012 11:37 AM, Zhu, Jianxin wrote: Hi Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1. Cheers, Jianxin From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Date: Wed, 12 Sep 2012 13:32:51 -0600 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Small agr bug in spag.f Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1. An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE TiC atom 1 #k ene character syntax error: TITLE TiC atom 1 #k ene character The xmlabel is set for the case shown in the code below. For other cases, xmlabel is uninitialized and garbage out is written in the agr file. SRC_spaghetti/spag.f if(jatom.eq.0) goto 206 207 read(9,'(a80)',end=206) aline if(aline(2:5).eq.'JATO') then ... xmlabel1(:)=label1(:) !line 430 ... endif endif ... write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588 Therefore, the following change is suggested in spag.f: xmlabel1 ='' !Add at line 406 char0=0.01d0 Best Regards, Gavin ___ 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 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/20120913/ee29241d/attachment.htm
[Wien] Small agr bug in spag.f
Once jatom is set to 1, it implies to do the heavy band plotting. Then I don't see the point that one can avoid running x lapw2 ?qtl -band. This difference is mentioned in UG 3.11.4 and 3.11.5 (I am still looking at the UG 9-18-2008 version). JX From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thu, 13 Sep 2012 12:46:19 -0600 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Small agr bug in spag.f The issue is not with grace. The problem only happens in a certain case. To reproduce, try the following. 1. In w2web, converge the scf cycle for the TiC example - Create TiC.struct with StructGen using the lattice and atomic position parameters in the UG - Click through the initialize calc. steps using default values, except use no spin-polarization and 1000 k-points - Run the scf cycle with charge convergence of 0.0001 2. After it converges in the 12 cycle, click Bandstructure under Tasks - Click create TiC.klist_band with fcc - Click x lapw1 -band - Click edit TiC.insp, copy/paste the fermi value on the screen into the file and change jatom value to 1 (there is no error if jatom is 0) - Click x spaghetti - In a terminal, run: xmgrace TiC.bands.agr - At least on my system, the error appears in the terminal because spag.f wrote ^@ characters in the agr file (without the fix) since xmlabel(:) is undefined. Note: Make sure that you don't do x lapw2 -band -qtl for a band character plot, you will not get an error because xmlabel1(:)=label1(:) is reached inside of the if statement. On 9/13/2012 11:37 AM, Zhu, Jianxin wrote: Hi Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1. Cheers, Jianxin From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wed, 12 Sep 2012 13:32:51 -0600 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Small agr bug in spag.f Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1. An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE TiC atom 1 #k ene character syntax error: TITLE TiC atom 1 #k ene character The xmlabel is set for the case shown in the code below. For other cases, xmlabel is uninitialized and garbage out is written in the agr file. SRC_spaghetti/spag.f if(jatom.eq.0) goto 206 207 read(9,'(a80)',end=206) aline if(aline(2:5).eq.'JATO') then ... xmlabel1(:)=label1(:) !line 430 ... endif endif ... write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588 Therefore, the following change is suggested in spag.f: xmlabel1 ='' !Add at line 406 char0=0.01d0 Best Regards, Gavin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto: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.atmailto:Wien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto: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/20120913/0d9ce0c6/attachment-0001.htm
[Wien] Small agr bug in spag.f
You're right. The jatom definition (sec. 8.3.2 of 12.1 UG) indicates that only jatom 0 should be used unless x lapw2 -qtl -band is ran for jatom 0. Thanks for pointing out my user's mistake. Sorry, the code is fine (expect if you consider that the program produces an output that probably shouldn't exist). On 9/13/2012 1:57 PM, Zhu, Jianxin wrote: Once jatom is set to 1, it implies to do the heavy band plotting. Then I don't see the point that one can avoid running x lapw2 --qtl -band. This difference is mentioned in UG 3.11.4 and 3.11.5 (I am still looking at the UG 9-18-2008 version). JX From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Date: Thu, 13 Sep 2012 12:46:19 -0600 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Small agr bug in spag.f The issue is not with grace. The problem only happens in a certain case. To reproduce, try the following. 1. In w2web, converge the scf cycle for the TiC example - Create TiC.struct with StructGen using the lattice and atomic position parameters in the UG - Click through the initialize calc. steps using default values, except use no spin-polarization and 1000 k-points - Run the scf cycle with charge convergence of 0.0001 2. After it converges in the 12 cycle, click Bandstructure under Tasks - Click create TiC.klist_band with fcc - Click x lapw1 -band - Click edit TiC.insp, copy/paste the fermi value on the screen into the file and change jatom value to 1 (there is no error if jatom is 0) - Click x spaghetti - In a terminal, run: xmgrace TiC.bands.agr - At least on my system, the error appears in the terminal because spag.f wrote ^@ characters in the agr file (without the fix) since xmlabel(:) is undefined. Note: Make sure that you don't do x lapw2 -band -qtl for a band character plot, you will not get an error because xmlabel1(:)=label1(:) is reached inside of the if statement. On 9/13/2012 11:37 AM, Zhu, Jianxin wrote: Hi Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1. Cheers, Jianxin From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Date: Wed, 12 Sep 2012 13:32:51 -0600 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Small agr bug in spag.f Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1. An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE TiC atom 1 #k ene character syntax error: TITLE TiC atom 1 #k ene character The xmlabel is set for the case shown in the code below. For other cases, xmlabel is uninitialized and garbage out is written in the agr file. SRC_spaghetti/spag.f if(jatom.eq.0) goto 206 207 read(9,'(a80)',end=206) aline if(aline(2:5).eq.'JATO') then ... xmlabel1(:)=label1(:) !line 430 ... endif endif ... write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588 Therefore, the following change is suggested in spag.f: xmlabel1 ='' !Add at line 406 char0=0.01d0 Best Regards, Gavin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120913/2c8bce9c/attachment.htm
[Wien] Small agr bug in spag.f
Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1. An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE TiC atom 1 #k ene character syntax error: TITLE TiC atom 1 #k ene character The xmlabel is set for the case shown in the code below. For other cases, xmlabel is uninitialized and garbage out is written in the agr file. SRC_spaghetti/spag.f if(jatom.eq.0) goto 206 207 read(9,'(a80)',end=206) aline if(aline(2:5).eq.'JATO') then ... xmlabel1(:)=label1(:) !line 430 ... endif endif ... write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588 Therefore, the following change is suggested in spag.f: xmlabel1 ='' !Add at line 406 char0=0.01d0 Best Regards, Gavin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120912/89eee0fb/attachment.htm
