Re: [Wien] Wien2k_18.2: Error (bug) in min_lapw !?
You have to check for bc on the computer where the calculations run. If this is a cluster, you may have bc on the frontend, but not on the compute nodes. The other error concerns the missing case.rsp This file is generated during init_lapw (in the x lstart step). You seem to run the calculations in another directory, not in the one where you did the initialization. You can fix this at any time by: x lstart (it will just generate the missing file). Am 06.03.2019 um 19:51 schrieb Wanderson Lobato Ferreira: Dear Professor Laurence Marks, thank you for your support :) The "BC" program is already installed. I did as you suggested: - wanderson@carbonari:~/work1/case$ which bc /usr/bin/bc wanderson@carbonari:~/work1/case$ echo $PATH /home/wanderson/WIEN2k_18.2:/home/wanderson/WIEN2k_18.2/SRC_structeditor/bin:/home/wanderson/WIEN2k_18.2/SRC_IRelast/script-elastic:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/bin:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin:/opt/intel/compilers_and_libraries_2019.1.144/linux/bin/intel64:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/bin:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin:/opt/intel/debugger_2019/gdb/intel64/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin:.:/home/wanderson/WIEN2k_18.2:. -- As I mentioned, I have been doing successful minimizations with other systems and not getting these errors. And I'll also consider redoing the calculations using the MSR1a. Em qua, 6 de mar de 2019 às 15:16, Wanderson Lobato Ferreira mailto:wlferre...@usp.br>> escreveu: Dear users, I have performed successful minimizations, but I have faced this problem with a specific system: --- /* bla, bla, bla bla*/ LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 1 > stop *>> (mini) arrived at end -> exit* *Fallback to compatibility mode with "old" save_lapw* *broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under case_2* *cp: cannot stat 'new_super.clmsum': No such file or directory* *clmextrapol_lapw did not extrapolate new density because of missing case.rsp* LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 2 ETEST: 0 CTEST: 0 /* */ /*#bla, bla, bla bla...*/ in cycle 41 ETEST: .1371 CTEST: .0097762 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 0 *in cycle 42 ETEST: .17435000 CTEST: .0057861* * LAPW0 END* *bc: Command not found.* *(standard_in) 1: syntax error* *(standard_in) 1: syntax error* *(standard_in) 1: syntax error* *set: Subscript out of range.* *test: Subscript out of range.* *>>> (min_lapw) status after run_lapw -fc 0.5 -p -I -i 100\: 1 -> exit* --- 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 -- -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Wien2k_18.2: Error (bug) in min_lapw !?
Dear Professor Laurence Marks, thank you for your support :) The "BC" program is already installed. I did as you suggested: - wanderson@carbonari:~/work1/case$ which bc /usr/bin/bc wanderson@carbonari:~/work1/case$ echo $PATH /home/wanderson/WIEN2k_18.2:/home/wanderson/WIEN2k_18.2/SRC_structeditor/bin:/home/wanderson/WIEN2k_18.2/SRC_IRelast/script-elastic:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/bin:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin:/opt/intel/compilers_and_libraries_2019.1.144/linux/bin/intel64:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/bin:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin:/opt/intel/debugger_2019/gdb/intel64/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin:.:/home/wanderson/WIEN2k_18.2:. -- As I mentioned, I have been doing successful minimizations with other systems and not getting these errors. And I'll also consider redoing the calculations using the MSR1a. Em qua, 6 de mar de 2019 às 15:16, Wanderson Lobato Ferreira < wlferre...@usp.br> escreveu: > Dear users, I have performed successful minimizations, but I have faced > this problem with a specific system: > > --- > * bla, bla, bla bla* > > LAPW2 - FERMI; weights written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > CORE END > MIXER END > ec cc and fc_conv 1 1 1 > > > stop > *>> (mini) arrived at end -> exit* > *Fallback to compatibility mode with "old" save_lapw* > *broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct > files saved under case_2* > *cp: cannot stat 'new_super.clmsum': No such file or directory* > *clmextrapol_lapw did not extrapolate new density because of missing > case.rsp* > LAPW0 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW2 - FERMI; weights written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > CORE END > MIXER END > ec cc and fc_conv 1 1 0 > in cycle 2ETEST: 0 CTEST: 0 > > *#bla, bla, bla bla...* > > in cycle 41ETEST: .1371 CTEST: .0097762 > LAPW0 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW2 - FERMI; weights written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > CORE END > MIXER END > ec cc and fc_conv 1 1 0 > *in cycle 42ETEST: .17435000 CTEST: .0057861* > * LAPW0 END* > *bc: Command not found.* > *(standard_in) 1: syntax error* > *(standard_in) 1: syntax error* > *(standard_in) 1: syntax error* > *set: Subscript out of range.* > *test: Subscript out of range.* > *>>> (min_lapw) status after run_lapw -fc 0.5 -p -I -i 100\: 1 -> exit* > > --- > 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
Re: [Wien] Wien2k_18.2: Error (bug) in min_lapw !?
The min_lapw code is really old, in almost all cases MSR1a is better. Independent of that, the code tells you the issue "bc: Command not found". Do you have "bc" installed on your computer? Try "which bc", check "echo $PATH" or maybe you have a bad csh. On Wed, Mar 6, 2019 at 12:16 PM Wanderson Lobato Ferreira wrote: > Dear users, I have performed successful minimizations, but I have faced > this problem with a specific system: > > --- > * bla, bla, bla bla* > > LAPW2 - FERMI; weights written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > CORE END > MIXER END > ec cc and fc_conv 1 1 1 > > > stop > *>> (mini) arrived at end -> exit* > *Fallback to compatibility mode with "old" save_lapw* > *broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct > files saved under case_2* > *cp: cannot stat 'new_super.clmsum': No such file or directory* > *clmextrapol_lapw did not extrapolate new density because of missing > case.rsp* > LAPW0 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW2 - FERMI; weights written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > CORE END > MIXER END > ec cc and fc_conv 1 1 0 > in cycle 2ETEST: 0 CTEST: 0 > > *#bla, bla, bla bla...* > > in cycle 41ETEST: .1371 CTEST: .0097762 > LAPW0 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW2 - FERMI; weights written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > CORE END > MIXER END > ec cc and fc_conv 1 1 0 > *in cycle 42ETEST: .17435000 CTEST: .0057861* > * LAPW0 END* > *bc: Command not found.* > *(standard_in) 1: syntax error* > *(standard_in) 1: syntax error* > *(standard_in) 1: syntax error* > *set: Subscript out of range.* > *test: Subscript out of range.* > *>>> (min_lapw) status after run_lapw -fc 0.5 -p -I -i 100\: 1 -> exit* > > --- > Regards. > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A ___ 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] Wien2k_18.2: Error (bug) in min_lapw !?
Dear users, I have performed successful minimizations, but I have faced this problem with a specific system: --- * bla, bla, bla bla* LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 1 > stop *>> (mini) arrived at end -> exit* *Fallback to compatibility mode with "old" save_lapw* *broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under case_2* *cp: cannot stat 'new_super.clmsum': No such file or directory* *clmextrapol_lapw did not extrapolate new density because of missing case.rsp* LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 2ETEST: 0 CTEST: 0 *#bla, bla, bla bla...* in cycle 41ETEST: .1371 CTEST: .0097762 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 1 1 0 *in cycle 42ETEST: .17435000 CTEST: .0057861* * LAPW0 END* *bc: Command not found.* *(standard_in) 1: syntax error* *(standard_in) 1: syntax error* *(standard_in) 1: syntax error* *set: Subscript out of range.* *test: Subscript out of range.* *>>> (min_lapw) status after run_lapw -fc 0.5 -p -I -i 100\: 1 -> exit* --- 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
Re: [Wien] 'DIR WRONG' error in electron density plotting
That direction wrong error probably means their is a problem with your case.in5(c) file with either parameter npy not being greater than 1 or noorth1 (refer to section 8.14.3 Input for case.in5 in the WIEN2k usersguide). On 3/6/2019 2:30 AM, Santanu Pathak wrote: I am calculating the electronic structure of oxide material. There's no error in the scf run and DOS, band structure, optical properties are being studied. But after following all the steps for Electron Density plot, *a message 'DIR WRONG'* is coming in *x lapw5* as below. image.png Therefore electron density plot is not formed as shown below. image.png How can this problem be solved? Kindly let me know if any further detail is needed about the scf run or structure for solving the problem. Thank you. / / /Best Regards, / / Santanu Pathak/ /Senior Research Fellow/ /Variable Energy Cyclotron Centre/ /1/AF Bidhan Nagar, Kolkata-700064, India / /Phone no.: 033-2318-4460 / ///09163419475// / / ___ 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] 'DIR WRONG' error in electron density plotting
I am calculating the electronic structure of oxide material. There's no error in the scf run and DOS, band structure, optical properties are being studied. But after following all the steps for Electron Density plot, *a message 'DIR WRONG'* is coming in *x lapw5* as below. [image: image.png] Therefore electron density plot is not formed as shown below. [image: image.png] How can this problem be solved? Kindly let me know if any further detail is needed about the scf run or structure for solving the problem. Thank you. *Best Regards, * *Santanu Pathak* *Senior Research Fellow* *Variable Energy Cyclotron Centre* *1/AF Bidhan Nagar, Kolkata-700064, India* *Phone no.: 033-2318-4460 / **09163419475* ___ 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
