[Wien] optimizing atomic positions
Dear WIEN2k users,Hi,I have optimized the atomic positions for the supercell with 54 atoms following the procedure in the UG as follows:== generate struct fileinit_lapwedit case.inm put MSR1a run_lapw -fc 1 -min=== After 111 iterations I got the following errors: in cycle 111ETEST: .007097935000 CTEST: .1447170 LAPW0 END LAPW1 END LAPW2 END CORE END Mixer - Error. no feasible step small enough, check RMT and model stop error I have noticed a difference between the procedure in the UG(section 5.3.2) and the file in $WIEN-ROOT/SRC_mixer/README_5.2.pdf . I have found later a new scheme in WIEN2k: Geometry minimizer via MSR1a (run_lapw) Which one do I have to follow? How to fix the error!Your help is highly appreciated.Thanks a lot in advance.With best regardsMohammed ___ 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] wien2wannier interface
On 03/10/2015 10:09 AM, wasim raja Mondal wrote: *xsfAll.sh subdir_final* If you are using wien2wannier 1.0 now, note that xsfAll.sh is no longer part of that. The new version of wplot2xsf can convert all your plots in one step. ___ 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 wannier function plotting with wien2wannier
Dear Ellias, I have a doubt thet my mail is sent or not. I am sending you again. I am facing following problem My case is subdir_final. I am able to produce the following *write_wplotdef subdir_final* *write_wplotin subdir_final* *prepare_plots.sh subdir_final* I have got the following files: subdir_final_1.psiarg subdir_final_1.psink subdir_final_2.psiarg subdir_final_2.psink subdir_final_3.psiarg subdir_final_3.psink * xsfAll.sh subdir_final* I have got the following files: subdir_final_1.xsf.gz subdir_final_2.xsf.gz subdir_final_3.xsf.gz When I open these file in xcrysden, I am not finding anything. I gunzip one file * gunzip subdir_final_1.xsf.gz* Inside this file it is showing [E] Could not find file subdir_final_final.psink version1: To transform xsf file I use the command * wplot2xsf subdir_final* I am getting following error message Traceback (most recent call last): File /home/wasim/wien2k_14_installation/wplot2xsf, line 112, in module args = parser.parse_args() File /usr/lib/python2.7/argparse. py, line 1688, in parse_args args, argv = self.parse_known_args(args, namespace) File /usr/lib/python2.7/argparse.py, line 1720, in parse_known_args namespace, args = self._parse_known_args(args, namespace) File /usr/lib/python2.7/argparse.py, line 1929, in _parse_known_args stop_index = consume_positionals(start_index) File /usr/lib/python2.7/argparse.py, line 1885, in consume_positionals take_action(action, args) File /usr/lib/python2.7/argparse.py, line 1778, in take_action argument_values = self._get_values(action, argument_strings) File /usr/lib/python2.7/argparse.py, line 2218, in _get_values value = [self._get_value(action, v) for v in arg_strings] File /usr/lib/python2.7/argparse.py, line 2233, in _get_value result = type_func(arg_string) File /home/wasim/wien2k_14_installation/wplot2xsf, line 58, in int_or_file else:return open(x) IOError: [Errno 2] No such file or directory: 'subdir_final' ___ 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] Plotting momentum resolved density of states
Dear users and developers, How can I plot the density of states as a function of different symmetry points in the Brillouin Zone? -- Dileep Krishnan, Int. Ph. D Student, International Centre for Materials Science (ICMS), Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur, Bangalore-560064, INDIA. ___ 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] optimizing atomic positions
What is says is what you have to do. Your RMT's are too large (user error) for the minimization to finish. Check by looking at your structure with some viewer (there are many) what the atom-atom distances are, and as needed reduce the RMTs. Beware that sometimes the issue is that you have an inappropriate model in the first place. On Tue, Mar 10, 2015 at 6:22 AM, Mohammed Abujafar mabuja...@yahoo.com wrote: Dear WIEN2k users, Hi, I have optimized the atomic positions for the supercell with 54 atoms following the procedure in the UG as follows: == generate struct file init_lapw edit case.inm put MSR1a run_lapw -fc 1 -min === After 111 iterations I got the following errors: in cycle 111ETEST: .007097935000 CTEST: .1447170 LAPW0 END LAPW1 END LAPW2 END CORE END Mixer - Error. no feasible step small enough, check RMT and model stop error I have noticed a difference between the procedure in the UG(section 5.3.2) and the file in $WIEN-ROOT/SRC_mixer/README_5.2.pdf . I have found later a new scheme in WIEN2k: Geometry minimizer via MSR1a (run_lapw) Which one do I have to follow? How to fix the error! Your help is highly appreciated.Thanks a lot in advance. With best regards Mohammed -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] Problems with hybrid calculations: case.vectorhf_old file missing
I have an update and some questions on hybrid calculations on a 96 atom cluster. I am running my initial tests with two 24 core machines connected by Infiniband. I have included 4 k-points using a 2x2x2 MP grid. My .machines file is as below. lapw0:localhost:12 1:localhost:12 1:localhost:12 1:draco-ib:12 1:draco-ib:12 granularity:1 extrafine:1 I have done a conventional PBE calculation on the same cluster using the above .machines file and the calculation finished without errors in a few hours. I then initialized a hf calculation using lapw_hf_lapw and specified the same 2x2x2 grid. I specified 770 bands in my case.inhf as I have 1526 electrons. The initialize ran without errors. I then invoked the scf loop using “run_lapw -hf -p” using the same machines file. The lapw0 and the initial part of the scf loop appears to have run without errors, but the calculation stopped on the second iteration of the SCF loop. In particular, the second loop failed due to a missing file /home/matstud/WIENSCRATCH/aCGT.vectorhf_old STATUS: old”. Before I continue, I should add that the WIENSCRATCH environmental variable is correctly set and the directories on both machines exist. I should add that of course the regular parallel PBE run ran without errors as well and I assumed it used the same scratch directories without error. The file in question “aCGT.vectorhf_old” does not exist in either of the WIENSCRATCH directories nor does it exist in the home directory of the calculation. The two nodes are gemini (localhost) and draco-ib (the infini-band connected second node). The contents of the scratch directories on both nodes are listed below as well as the files with vector within the files on the project directory. The current calculation only involves four k-points and I have been careful not to limit the number of MPI jobs to four. I have done the calculation twice now with the same errors. The first time, I tried it immediately after a successful PBE calculation while the second time I tried it after deleting all of the files in the WIENSCRATCH directory thinking it the file error could have been caused by filename confusion. The end result was the same (reprinted below). The run stops because the file aCGT.vectorhf_old cannot be found. Are there any suggestions as to what I might try next to solve the problem? Thanks in advance for any help. The actual run output went as follows: run_lapw -hf -p -in1new 2 LAPW0 END LAPW0 END LAPW1 END mv: cannot stat `aCGT.vector': No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END mv: cannot stat `aCGT.vectorhf_old': No such file or directory LAPW2 END mv: cannot stat `aCGT.vector': No such file or directory LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END OPEN FAILED Above message repeats for a total of 48 times error with vector files stop error vector files in the different directories. On gemini (locahost) working directory ls -l aCGT*vector* -rw-rw-r-- 1 matstud matstud 0 Mar 8 19:18 aCGT.vectorhf On gemini (locahost) WIENSCRATCH mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTls -l $HOME/WIENSCRATCH total 3592696 -rw-rw-r-- 1 matstud matstud 2943235040 Mar 9 13:31 aCGT.vector -rw-rw-r-- 1 matstud matstud 367792558 Mar 9 14:11 aCGT.vector_1 -rw-rw-r-- 1 matstud matstud 367877082 Mar 9 14:11 aCGT.vector_2 On draco-ib (remote host) WIENSCRATCH directory mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTssh draco-ib ls -l WIENSCRATCH total 718780 -rw-r--r-- 1 matstud matstud 367646498 Mar 9 14:04 aCGT.vector_3 -rw-r--r-- 1 matstud matstud 368373958 Mar 9 14:04 aCGT.vector_4 DAYFILE cat aCGT.dayfile Calculating aCGT in /usr/local/share/wien2k/Fons/aCGT on gemini.a04.aist.go.jp with PID 45216 using WIEN2k_14.2 (Release 15/10/2014) in /home/matstud/Wien2K start (Mon Mar 9 10:27:54 JST 2015) with lapw0 (40/99 to go) cycle 1 (Mon Mar 9 10:27:55 JST 2015) (40/99 to go) lapw0 -grr -p (10:27:55) starting parallel lapw0 at Mon Mar 9 10:27:55 JST 2015 .machine0 : 12 processors 755.913u 3.546s 1:06.22 1146.8% 0+0k 184+796936io 0pf+0w lapw0 -p(10:29:01) starting parallel lapw0 at Mon Mar 9 10:29:01 JST 2015 .machine0 : 12 processors 622.223u 2.856s 0:54.57 1145.4% 0+0k 48+203264io 0pf+0w lapw1-c (10:29:56) 20873.217u 161.505s 3:01:39.31 192.9% 0+0k 14448+5913840io 0pf+0w lapw1 -p -c (13:31:36) starting parallel lapw1 at Mon Mar 9 13:31:36 JST 2015 - starting parallel LAPW1 jobs at Mon Mar 9 13:31:36 JST 2015 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 27361.552u 625.141s 39:53.54 1169.2%0+0k 8+882304io 0pf+0w localhost localhost
Re: [Wien] wien2wannier interface
On 03/09/2015 04:52 PM, wasim raja Mondal wrote: Hi Ellias, Thanks. In 1.0 version when I am using write_inwf , it tells to give next proj. (3 to go; Ctrl-D if done)? V 2 didn't catch that: SITE and ORB must be given This is a question that the ‘-h’ switch of write_inwf (or the wien2wanner user's guide) should really answer. Please look at that again, and if it does not become clear, get back to me and tell me what you intend “V 2” to mean. Elias what I have to give for SrVO3? Regards wasim On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann elias.assm...@gmail.com mailto:elias.assm...@gmail.com wrote: Hi Wasim, Of course it is possible to produce plots (in psink+psiarg but also xsf format) using pre-1.0 wien2wannier (the last version was 0.97). If the problem is really the conversion to xsf, you should also be able to use the wplot2xsf script from the new wien2wannier version to do this conversion, regardless of where your psink/psiarg files came from. (That script is one of the things that changed a lot) However, I would recommend upgrading to Wien2k 14.2. This is of course the standard advice, but I think it applies especially to wien2wannier since so much has changed from 0.x to 1.0, and it is probably more trouble than it would ever be worth to “backport” wien2wannier 1.0 to Wien2k 13. Elias On 03/09/2015 02:27 PM, wasim raja Mondal wrote: Dear Ellias, I was using wien2k version 13 and wien2wannier version 0.96. With this version of wienwannier interface I am not able to plot wannier function. I am using SrVO3 example. I able to create case m.psiarg and case.psink but not creat XSF file to visualize in xcrsden. So my question is following 1. Is this bugs with version 0.96 of wien2wannier interface? 2. I have to install new veriosn (1.0)? If yes, then I have to install wienk_14? With wien2k_14 , wien2k_wannier interface will be automatically install? Wannier90 also? or I have to install separately install wannier90? 3. Is it possible to install this interface with wanneir13? Regards wasim _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 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] wien2wannier interface
On 03/09/2015 06:54 PM, wasim raja Mondal wrote: Hi, In wein2k_14 version, wannier90 also compiled with wien2k? At the stage of wanner90.x -pp I am getting this error /home/wien2k_14_installation/wannier90: line 156: wannier90.x: command not found 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w I have to separately download and install wannier90 and add the path in bashrc? On Mon, Mar 9, 2015 at 9:22 PM, wasim raja Mondal wasimr.mon...@gmail.com mailto:wasimr.mon...@gmail.com wrote: Hi Ellias, Thanks. In 1.0 version when I am using write_inwf , it tells to give next proj. (3 to go; Ctrl-D if done)? V 2 didn't catch that: SITE and ORB must be given what I have to give for SrVO3? Regards wasim On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann elias.assm...@gmail.com mailto:elias.assm...@gmail.com wrote: Hi Wasim, Of course it is possible to produce plots (in psink+psiarg but also xsf format) using pre-1.0 wien2wannier (the last version was 0.97). If the problem is really the conversion to xsf, you should also be able to use the wplot2xsf script from the new wien2wannier version to do this conversion, regardless of where your psink/psiarg files came from. (That script is one of the things that changed a lot) However, I would recommend upgrading to Wien2k 14.2. This is of course the standard advice, but I think it applies especially to wien2wannier since so much has changed from 0.x to 1.0, and it is probably more trouble than it would ever be worth to “backport” wien2wannier 1.0 to Wien2k 13. Elias On 03/09/2015 02:27 PM, wasim raja Mondal wrote: Dear Ellias, I was using wien2k version 13 and wien2wannier version 0.96. With this version of wienwannier interface I am not able to plot wannier function. I am using SrVO3 example. I able to create case m.psiarg and case.psink but not creat XSF file to visualize in xcrsden. So my question is following 1. Is this bugs with version 0.96 of wien2wannier interface? 2. I have to install new veriosn (1.0)? If yes, then I have to install wienk_14? With wien2k_14 , wien2k_wannier interface will be automatically install? Wannier90 also? or I have to install separately install wannier90? 3. Is it possible to install this interface with wanneir13? Regards wasim _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 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 Yes. ___ 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] wien2wannier interface
Dear Ellias, Thanks. yes that issue is solved. I am facing problem which is described below My case is subdir_final. I am able to produce the following *write_wplotdef subdir_final* *write_wplotin subdir_final* *prepare_plots.sh subdir_final* I have got the following files: subdir_final_1.psiarg subdir_final_1.psink subdir_final_2.psiarg subdir_final_2.psink subdir_final_3.psiarg subdir_final_3.psink * xsfAll.sh subdir_final* I have got the following files: subdir_final_1.xsf.gz subdir_final_2.xsf.gz subdir_final_3.xsf.gz When I open these file in xcrysden, I am not finding anything. I gunzip one file * gunzip subdir_final_1.xsf.gz* Inside this file it is showing [E] Could not find file subdir_final_final.psink version1: To transform xsf file I use the command * wplot2xsf subdir_final* I am getting following error message Traceback (most recent call last): File /home/wasim/wien2k_14_ installation/wplot2xsf, line 112, in module args = parser.parse_args() File /usr/lib/python2.7/argparse.py, line 1688, in parse_args args, argv = self.parse_known_args(args, namespace) File /usr/lib/python2.7/argparse.py, line 1720, in parse_known_args namespace, args = self._parse_known_args(args, namespace) File /usr/lib/python2.7/argparse.py, line 1929, in _parse_known_args stop_index = consume_positionals(start_index) File /usr/lib/python2.7/argparse.py, line 1885, in consume_positionals take_action(action, args) File /usr/lib/python2.7/argparse.py, line 1778, in take_action argument_values = self._get_values(action, argument_strings) File /usr/lib/python2.7/argparse.py, line 2218, in _get_values value = [self._get_value(action, v) for v in arg_strings] File /usr/lib/python2.7/argparse.py, line 2233, in _get_value result = type_func(arg_string) File /home/wasim/wien2k_14_installation/wplot2xsf, line 58, in int_or_file else:return open(x) IOError: [Errno 2] No such file or directory: 'subdir_final' On Tue, Mar 10, 2015 at 1:44 PM, Elias Assmann elias.assm...@gmail.com wrote: On 03/09/2015 04:52 PM, wasim raja Mondal wrote: Hi Ellias, Thanks. In 1.0 version when I am using write_inwf , it tells to give next proj. (3 to go; Ctrl-D if done)? V 2 didn't catch that: SITE and ORB must be given This is a question that the ‘-h’ switch of write_inwf (or the wien2wanner user's guide) should really answer. Please look at that again, and if it does not become clear, get back to me and tell me what you intend “V 2” to mean. Elias what I have to give for SrVO3? Regards wasim On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann elias.assm...@gmail.com mailto:elias.assm...@gmail.com wrote: Hi Wasim, Of course it is possible to produce plots (in psink+psiarg but also xsf format) using pre-1.0 wien2wannier (the last version was 0.97). If the problem is really the conversion to xsf, you should also be able to use the wplot2xsf script from the new wien2wannier version to do this conversion, regardless of where your psink/psiarg files came from. (That script is one of the things that changed a lot) However, I would recommend upgrading to Wien2k 14.2. This is of course the standard advice, but I think it applies especially to wien2wannier since so much has changed from 0.x to 1.0, and it is probably more trouble than it would ever be worth to “backport” wien2wannier 1.0 to Wien2k 13. Elias On 03/09/2015 02:27 PM, wasim raja Mondal wrote: Dear Ellias, I was using wien2k version 13 and wien2wannier version 0.96. With this version of wienwannier interface I am not able to plot wannier function. I am using SrVO3 example. I able to create case m.psiarg and case.psink but not creat XSF file to visualize in xcrsden. So my question is following 1. Is this bugs with version 0.96 of wien2wannier interface? 2. I have to install new veriosn (1.0)? If yes, then I have to install wienk_14? With wien2k_14 , wien2k_wannier interface will be automatically install? Wannier90 also? or I have to install separately install wannier90? 3. Is it possible to install this interface with wanneir13? Regards wasim _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
[Wien] Problems with hybrid calculations: case.vectorhf_old file missing
I have an update and some questions on hybrid calculations on a 96 atom cluster. I am running my initial tests with two 24 core machines connected by Infiniband. I have included 4 k-points using a 2x2x2 MP grid. My .machines file is as below. lapw0:localhost:12 1:localhost:12 1:localhost:12 1:draco-ib:12 1:draco-ib:12 granularity:1 extrafine:1 I have done a conventional PBE calculation on the same cluster using the above .machines file and the calculation finished without errors in a few hours. I then initialized a hf calculation using lapw_hf_lapw and specified the same 2x2x2 grid. I specified 770 bands in my case.inhf as I have 1526 electrons. The initialize ran without errors. I then invoked the scf loop using “run_lapw -hf -p” using the same machines file. The lapw0 and the initial part of the scf loop appears to have run without errors, but the calculation stopped on the second iteration of the SCF loop. In particular, the second loop failed due to a missing file /home/matstud/WIENSCRATCH/aCGT.vectorhf_old STATUS: old”. Before I continue, I should add that the WIENSCRATCH environmental variable is correctly set and the directories on both machines exist. I should add that of course the regular parallel PBE run ran without errors as well and I assumed it used the same scratch directories without error. The file in question “aCGT.vectorhf_old” does not exist in either of the WIENSCRATCH directories nor does it exist in the home directory of the calculation. The two nodes are gemini (localhost) and draco-ib (the infini-band connected second node). The contents of the scratch directories on both nodes are listed below as well as the files with vector within the files on the project directory. The current calculation only involves four k-points. The actual run output went as follows: run_lapw -hf -p -in1new 2 LAPW0 END LAPW0 END LAPW1 END mv: cannot stat `aCGT.vector': No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END mv: cannot stat `aCGT.vectorhf_old': No such file or directory LAPW2 END mv: cannot stat `aCGT.vector': No such file or directory LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED OPEN FAILED error with vector files stop error vector files in the different directories. On gemini (locahost) working directory ls -l aCGT*vector* -rw-rw-r-- 1 matstud matstud 0 Mar 8 19:18 aCGT.vectorhf On gemini (locahost) WIENSCRATCH mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTls -l $HOME/WIENSCRATCH total 3592696 -rw-rw-r-- 1 matstud matstud 2943235040 Mar 9 13:31 aCGT.vector -rw-rw-r-- 1 matstud matstud 367792558 Mar 9 14:11 aCGT.vector_1 -rw-rw-r-- 1 matstud matstud 367877082 Mar 9 14:11 aCGT.vector_2 On draco-ib (remote host) WIENSCRATCH directory mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTssh draco-ib ls -l WIENSCRATCH total 718780 -rw-r--r-- 1 matstud matstud 367646498 Mar 9 14:04 aCGT.vector_3 -rw-r--r-- 1 matstud matstud 368373958 Mar 9 14:04 aCGT.vector_4 DAYFILE cat aCGT.dayfile Calculating aCGT in /usr/local/share/wien2k/Fons/aCGT on gemini.a04.aist.go.jp with PID 45216 using WIEN2k_14.2 (Release 15/10/2014) in /home/matstud/Wien2K start (Mon Mar 9 10:27:54 JST 2015) with lapw0 (40/99 to go) cycle 1 (Mon Mar 9 10:27:55 JST 2015) (40/99 to go) lapw0 -grr -p (10:27:55) starting parallel lapw0 at Mon Mar 9 10:27:55 JST 2015 .machine0 : 12 processors 755.913u 3.546s 1:06.22 1146.8% 0+0k 184+796936io 0pf+0w lapw0 -p(10:29:01) starting parallel lapw0 at Mon Mar 9 10:29:01 JST 2015 .machine0 : 12 processors 622.223u 2.856s 0:54.57 1145.4% 0+0k 48+203264io 0pf+0w lapw1-c (10:29:56) 20873.217u 161.505s 3:01:39.31 192.9% 0+0k 14448+5913840io 0pf+0w lapw1 -p -c (13:31:36) starting parallel lapw1 at Mon Mar 9 13:31:36 JST 2015 - starting parallel LAPW1 jobs at Mon Mar 9 13:31:36 JST 2015 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost(1) 27361.552u 625.141s 39:53.54 1169.2%0+0k 8+882304io 0pf+0w localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost localhost
