[Wien] DFTD3 stop error
Hi, I'm attempting to calculate the interlayer spacing of h-BN with and without DFT-D3 corrections as a proof of concept (to reproduce the example on page 20 of F. Tran's presentation at the 22nd WIEN2k workshop). I'm using WIEN2k 14.2, and the most recent version of DFTD3, both complied with ifort. If I run: run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI I get in my dayfile: start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go) cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go) > lapw0(18:06:55) 1.605u 0.036s 0:01.65 98.7% 0+0k 0+584io 0pf+0w > struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 0pf+0w > dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+8io 0pf+0w > stop error No .error files are generated. STDOUT also says LAPW0 END > stop error Running without the -dftd3 option gives no problems, as does x lapw0, x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the case. Does anyone have any suggestions or things I could test to get to the bottom of this? Regards, Tristan ___ 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] DFTD3 stop error
Does your file dftd3.error contain: Error in DFTD3: file .EDISP is not present I'm not familiar with the versions of dftd3. My guess is that the WIEN2k 14.2 x_lapw script was coded to work with an older version of dftd3, where .EDISP was outputted by dftd3. In the current one (V3.1 Rev 1) at http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3&lang=english it looks like .EDISP is no longer outputted, because code is commented out so that it does not write the .EDISP file as you can see in dftd3.f: ! open(unit=1,file='.EDISP') ! write(1,*) disp ! close(1) So a solution might be to remove the .EDISP code in x_lapw or uncomment the above three lines in dftd3.f. However, it is best to confirm that with the developers of the dftd3 code. On 5/19/2016 5:29 PM, Tristan de Boer wrote: Hi, I'm attempting to calculate the interlayer spacing of h-BN with and without DFT-D3 corrections as a proof of concept (to reproduce the example on page 20 of F. Tran's presentation at the 22nd WIEN2k workshop). I'm using WIEN2k 14.2, and the most recent version of DFTD3, both complied with ifort. If I run: run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI I get in my dayfile: start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go) cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go) > lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io 0pf+0w > struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 0pf+0w > dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w > stop error No .error files are generated. STDOUT also says LAPW0 END > stop error Running without the -dftd3 option gives no problems, as does x lapw0, x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the case. Does anyone have any suggestions or things I could test to get to the bottom of this? Regards, Tristan ___ 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] DFTD3 stop error
Hi, Thanks for the report. Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP anymore. So, as suggested by Gavin, either uncomment these three lines in dftd3.f (and recompile): ! open(unit=1,file='.EDISP') ! write(1,*) disp ! close(1) or, what will be done for the next WIEN2k release, add this line grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP in x_lapw just before this part: if (!(-e .EDISP)) then echo "Error in DFTD3: file .EDISP is not present" > dftd3.error exit(9) else touch dftd3.error endif F. Tran On Friday 2016-05-20 05:55, Gavin Abo wrote: Date: Fri, 20 May 2016 05:55:14 From: Gavin Abo Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] DFTD3 stop error Does your file dftd3.error contain: Error in DFTD3: file .EDISP is not present I'm not familiar with the versions of dftd3. My guess is that the WIEN2k 14.2 x_lapw script was coded to work with an older version of dftd3, where .EDISP was outputted by dftd3. In the current one (V3.1 Rev 1) at http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3&lang=english it looks like .EDISP is no longer outputted, because code is commented out so that it does not write the .EDISP file as you can see in dftd3.f: ! open(unit=1,file='.EDISP') ! write(1,*) disp ! close(1) So a solution might be to remove the .EDISP code in x_lapw or uncomment the above three lines in dftd3.f. However, it is best to confirm that with the developers of the dftd3 code. On 5/19/2016 5:29 PM, Tristan de Boer wrote: Hi, I'm attempting to calculate the interlayer spacing of h-BN with and without DFT-D3 corrections as a proof of concept (to reproduce the example on page 20 of F. Tran's presentation at the 22nd WIEN2k workshop). I'm using WIEN2k 14.2, and the most recent version of DFTD3, both complied with ifort. If I run: run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI I get in my dayfile: start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go) cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go) > lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io 0pf+0w > struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 0pf+0w > dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w > stop error No .error files are generated. STDOUT also says LAPW0 END > stop error Running without the -dftd3 option gives no problems, as does x lapw0, x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the case. Does anyone have any suggestions or things I could test to get to the bottom of this? Regards, Tristan ___ 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] DFTD3 stop error
Hi F. Tran, Gavin Abo, Thanks for the replies. I've tried both of your suggestions, with mixed results. Uncommenting the three lines in three lines in dftd3.f and recompiling changes the binary, but not the issue. Adding the below line to x_lapw allowed me to progress beyond lapw1 but didn't solve the issue. With or without the extra line in x_lapw and the recompiled dftd3, the contents of my case.scfdftd3 are: dftd3 [-options] options: -func -grad -anal (pair analysis) file with atom numbers is read for a fragement based analysis (one fragment per line, atom ranges (e.g. 1-14 17-20) are allowed) -noprint ... if -func is used, -zero or -bj or -old is required!" This matches the output of simply executing 'dftd3' from the shell, so it appears that dftd3 is not being passed the parameters it needs (which I don't know how to address) and isn't running as expected. When running an scf cycle with the dftd3 option, lapw0, dftd3, lapw1, lapw2 and core all run but mixer -dftd3 fails with: forrtl: severe (24): end-of-file during read, unit 80, file /global/scratch/tld927/BN-h/.EDISP since the .EDISP file isn't being created, presumably due to dftd3 not executing properly. Any suggestions for how I could address this? Regards, Tristan On 2016-05-20 2:22 AM, t...@theochem.tuwien.ac.at wrote: Hi, Thanks for the report. Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP anymore. So, as suggested by Gavin, either uncomment these three lines in dftd3.f (and recompile): ! open(unit=1,file='.EDISP') ! write(1,*) disp ! close(1) or, what will be done for the next WIEN2k release, add this line grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP in x_lapw just before this part: if (!(-e .EDISP)) then echo "Error in DFTD3: file .EDISP is not present" > dftd3.error exit(9) else touch dftd3.error endif F. Tran On Friday 2016-05-20 05:55, Gavin Abo wrote: Date: Fri, 20 May 2016 05:55:14 From: Gavin Abo Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] DFTD3 stop error Does your file dftd3.error contain: Error in DFTD3: file .EDISP is not present I'm not familiar with the versions of dftd3. My guess is that the WIEN2k 14.2 x_lapw script was coded to work with an older version of dftd3, where .EDISP was outputted by dftd3. In the current one (V3.1 Rev 1) at http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3&lang=english it looks like .EDISP is no longer outputted, because code is commented out so that it does not write the .EDISP file as you can see in dftd3.f: ! open(unit=1,file='.EDISP') ! write(1,*) disp ! close(1) So a solution might be to remove the .EDISP code in x_lapw or uncomment the above three lines in dftd3.f. However, it is best to confirm that with the developers of the dftd3 code. On 5/19/2016 5:29 PM, Tristan de Boer wrote: Hi, I'm attempting to calculate the interlayer spacing of h-BN with and without DFT-D3 corrections as a proof of concept (to reproduce the example on page 20 of F. Tran's presentation at the 22nd WIEN2k workshop). I'm using WIEN2k 14.2, and the most recent version of DFTD3, both complied with ifort. If I run: run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI I get in my dayfile: start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go) cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go) > lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io 0pf+0w > struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 0pf+0w > dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w > stop error No .error files are generated. STDOUT also says LAPW0 END > stop error Running without the -dftd3 option gives no problems, as does x lapw0, x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the case. Does anyone have any suggestions or things I could test to get to the bottom of this? Regards, Tristan ___ 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] DFTD3 stop error
Hi, By executing these commands which dftd3 x dftd3 in the directory of your calculation, what is the output on the screen of the terminal? On Tuesday 2016-06-14 20:37, Tristan de Boer wrote: Date: Tue, 14 Jun 2016 20:37:01 From: Tristan de Boer Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] DFTD3 stop error Hi F. Tran, Gavin Abo, Thanks for the replies. I've tried both of your suggestions, with mixed results. Uncommenting the three lines in three lines in dftd3.f and recompiling changes the binary, but not the issue. Adding the below line to x_lapw allowed me to progress beyond lapw1 but didn't solve the issue. With or without the extra line in x_lapw and the recompiled dftd3, the contents of my case.scfdftd3 are: dftd3 [-options] options: -func -grad -anal (pair analysis) file with atom numbers is read for a fragement based analysis (one fragment per line, atom ranges (e.g. 1-14 17-20) are allowed) -noprint ... if -func is used, -zero or -bj or -old is required!" This matches the output of simply executing 'dftd3' from the shell, so it appears that dftd3 is not being passed the parameters it needs (which I don't know how to address) and isn't running as expected. When running an scf cycle with the dftd3 option, lapw0, dftd3, lapw1, lapw2 and core all run but mixer -dftd3 fails with: forrtl: severe (24): end-of-file during read, unit 80, file /global/scratch/tld927/BN-h/.EDISP since the .EDISP file isn't being created, presumably due to dftd3 not executing properly. Any suggestions for how I could address this? Regards, Tristan On 2016-05-20 2:22 AM, t...@theochem.tuwien.ac.at wrote: Hi, Thanks for the report. Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP anymore. So, as suggested by Gavin, either uncomment these three lines in dftd3.f (and recompile): ! open(unit=1,file='.EDISP') ! write(1,*) disp ! close(1) or, what will be done for the next WIEN2k release, add this line grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP in x_lapw just before this part: if (!(-e .EDISP)) then echo "Error in DFTD3: file .EDISP is not present" > dftd3.error exit(9) else touch dftd3.error endif F. Tran On Friday 2016-05-20 05:55, Gavin Abo wrote: Date: Fri, 20 May 2016 05:55:14 From: Gavin Abo Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] DFTD3 stop error Does your file dftd3.error contain: Error in DFTD3: file .EDISP is not present I'm not familiar with the versions of dftd3. My guess is that the WIEN2k 14.2 x_lapw script was coded to work with an older version of dftd3, where .EDISP was outputted by dftd3. In the current one (V3.1 Rev 1) at http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3&lang=english it looks like .EDISP is no longer outputted, because code is commented out so that it does not write the .EDISP file as you can see in dftd3.f: ! open(unit=1,file='.EDISP') ! write(1,*) disp ! close(1) So a solution might be to remove the .EDISP code in x_lapw or uncomment the above three lines in dftd3.f. However, it is best to confirm that with the developers of the dftd3 code. On 5/19/2016 5:29 PM, Tristan de Boer wrote: Hi, I'm attempting to calculate the interlayer spacing of h-BN with and without DFT-D3 corrections as a proof of concept (to reproduce the example on page 20 of F. Tran's presentation at the 22nd WIEN2k workshop). I'm using WIEN2k 14.2, and the most recent version of DFTD3, both complied with ifort. If I run: run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI I get in my dayfile: start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go) cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go) > lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io 0pf+0w > struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 0pf+0w > dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w > stop error No .error files are generated. STDOUT also says LAPW0 END > stop error Running without the -dftd3 option gives no problems, as does x lapw0, x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the case. Does anyone have any suggestions or things I could test to get to the bottom of this? Regards, Tristan ___ 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
Re: [Wien] DFTD3 stop error
Hi, I get: $ which dftd3 ~/wien2k14us-tmod/wien14us/bin/dftd3 $ x dftd3 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w The dftd3 is one for which I've uncommented the three .EDISP lines. '.EDSIP' does exist, but is an empty file in my case folder. I hope that helps. ___ 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] DFTD3 stop error
Not much for the moment. What is the output when dftd3 case.poscar -pbc -func pbe -zero is executed (without x) by replacing case.poscar by the one in your directory? On Tuesday 2016-06-14 23:27, Tristan de Boer wrote: Date: Tue, 14 Jun 2016 23:27:14 From: Tristan de Boer Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] DFTD3 stop error Hi, I get: $ which dftd3 ~/wien2k14us-tmod/wien14us/bin/dftd3 $ x dftd3 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w The dftd3 is one for which I've uncommented the three .EDISP lines. '.EDSIP' does exist, but is an empty file in my case folder. I hope that helps. ___ 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] DFTD3 stop error
The output is the same as giving dftd3 no input: [user@computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero dftd3 [-options] options: -func -grad -anal (pair analysis) file with atom numbers is read for a fragement based analysis (one fragment per line, atom ranges (e.g. 1-14 17-20) are allowed) -noprint -pbc (periodic boundaries; reads VASP-format) -abc (compute E(3)) -cnthr (neglect threshold in Bohr for CN, default=40) -cutoff (neglect threshold in Bohr for E_disp, default=95) -old (DFT-D2) -zero (DFT-D3 original zero-damping) -bj (DFT-D3 with Becke-Johnson finite-damping) -tz (use special parameters for TZ-type calculations) variable parameters can be read from /.dftd3par.local or variable parameters read from ~/.dftd3par. if -func is used, -zero or -bj or -old is required!" I've checked that x struct2poscar runs OK, case.poscar exists, and when entering this command I also made sure bash autocompleted the BN-h.poscar filename, so dftd3 should be able to find the file. On 2016-06-14 3:53 PM, t...@theochem.tuwien.ac.at wrote: Not much for the moment. What is the output when dftd3 case.poscar -pbc -func pbe -zero is executed (without x) by replacing case.poscar by the one in your directory? On Tuesday 2016-06-14 23:27, Tristan de Boer wrote: Date: Tue, 14 Jun 2016 23:27:14 From: Tristan de Boer Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] DFTD3 stop error Hi, I get: $ which dftd3 ~/wien2k14us-tmod/wien14us/bin/dftd3 $ x dftd3 0.001u 0.000s 0:00.00 0.0%0+0k 0+8io 0pf+0w The dftd3 is one for which I've uncommented the three .EDISP lines. '.EDSIP' does exist, but is an empty file in my case folder. I hope that helps. ___ 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] DFTD3 stop error
This is the problem: the name of the directory (and poscar file) is BN-h which contains "-", and dftd3 thinks that there is an option after this "-". At the moment the solution is to rename your directory and files (BN_h or BNh). I will see if there is a way to allow directory name with "-". On Wednesday 2016-06-15 00:04, Tristan de Boer wrote: Date: Wed, 15 Jun 2016 00:04:57 From: Tristan de Boer Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] DFTD3 stop error The output is the same as giving dftd3 no input: [user@computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero dftd3 [-options] options: -func -grad -anal (pair analysis) file with atom numbers is read for a fragement based analysis (one fragment per line, atom ranges (e.g. 1-14 17-20) are allowed) -noprint -pbc (periodic boundaries; reads VASP-format) -abc (compute E(3)) -cnthr (neglect threshold in Bohr for CN, default=40) -cutoff (neglect threshold in Bohr for E_disp, default=95) -old (DFT-D2) -zero (DFT-D3 original zero-damping) -bj (DFT-D3 with Becke-Johnson finite-damping) -tz (use special parameters for TZ-type calculations) variable parameters can be read from /.dftd3par.local or variable parameters read from ~/.dftd3par. if -func is used, -zero or -bj or -old is required!" I've checked that x struct2poscar runs OK, case.poscar exists, and when entering this command I also made sure bash autocompleted the BN-h.poscar filename, so dftd3 should be able to find the file. On 2016-06-14 3:53 PM, t...@theochem.tuwien.ac.at wrote: Not much for the moment. What is the output when dftd3 case.poscar -pbc -func pbe -zero is executed (without x) by replacing case.poscar by the one in your directory? On Tuesday 2016-06-14 23:27, Tristan de Boer wrote: Date: Tue, 14 Jun 2016 23:27:14 From: Tristan de Boer Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] DFTD3 stop error Hi, I get: $ which dftd3 ~/wien2k14us-tmod/wien14us/bin/dftd3 $ x dftd3 0.001u 0.000s 0:00.00 0.0%0+0k 0+8io 0pf+0w The dftd3 is one for which I've uncommented the three .EDISP lines. '.EDSIP' does exist, but is an empty file in my case folder. I hope that helps. ___ 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] DFTD3 stop error
Ah, thanks! That fixed the issue. On 2016-06-14 4:12 PM, t...@theochem.tuwien.ac.at wrote: This is the problem: the name of the directory (and poscar file) is BN-h which contains "-", and dftd3 thinks that there is an option after this "-". At the moment the solution is to rename your directory and files (BN_h or BNh). I will see if there is a way to allow directory name with "-". On Wednesday 2016-06-15 00:04, Tristan de Boer wrote: Date: Wed, 15 Jun 2016 00:04:57 From: Tristan de Boer Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] DFTD3 stop error The output is the same as giving dftd3 no input: [user@computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero dftd3 [-options] options: -func -grad -anal (pair analysis) file with atom numbers is read for a fragement based analysis (one fragment per line, atom ranges (e.g. 1-14 17-20) are allowed) -noprint -pbc (periodic boundaries; reads VASP-format) -abc (compute E(3)) -cnthr (neglect threshold in Bohr for CN, default=40) -cutoff (neglect threshold in Bohr for E_disp, default=95) -old (DFT-D2) -zero (DFT-D3 original zero-damping) -bj (DFT-D3 with Becke-Johnson finite-damping) -tz (use special parameters for TZ-type calculations) variable parameters can be read from /.dftd3par.local or variable parameters read from ~/.dftd3par. if -func is used, -zero or -bj or -old is required!" I've checked that x struct2poscar runs OK, case.poscar exists, and when entering this command I also made sure bash autocompleted the BN-h.poscar filename, so dftd3 should be able to find the file. On 2016-06-14 3:53 PM, t...@theochem.tuwien.ac.at wrote: Not much for the moment. What is the output when dftd3 case.poscar -pbc -func pbe -zero is executed (without x) by replacing case.poscar by the one in your directory? On Tuesday 2016-06-14 23:27, Tristan de Boer wrote: Date: Tue, 14 Jun 2016 23:27:14 From: Tristan de Boer Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] DFTD3 stop error Hi, I get: $ which dftd3 ~/wien2k14us-tmod/wien14us/bin/dftd3 $ x dftd3 0.001u 0.000s 0:00.00 0.0%0+0k 0+8io 0pf+0w The dftd3 is one for which I've uncommented the three .EDISP lines. '.EDSIP' does exist, but is an empty file in my case folder. I hope that helps. ___ 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
