[Wien] Regarding calculation of optical properties
Dear experts, Actually, one of the challenging problems in calculating the optical properties by DFT method (using PBE or mbJ) is its accuracy. So, how is it possible to demonstrate the reliability of the results obtained by this method? Any comments would be appreciated. Regards, Mohaddeseh … Read more -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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] Regarding vacuum level in WIEN2k
Thank you everyone! Regards, Mohaddeseh On Fri, Oct 16, 2020 at 7:20 PM Gavin Abo wrote: > *Additional links to add to that of the previous post of possible interest* > > Fermi energy: > http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12066.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12126.html > > VZERO: > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-June/002822.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17622.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html > > > On 10/16/2020 9:32 AM, Tran, Fabien wrote: > > Hi, > > No. The Fermi energy printed in case.scf (:FER) is the energy of the highest > occupied orbital. The Fermi level (related to the work function) has been > discussed > here:https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09454.htmlhttps://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17608.htmlhttps://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03183.html > > > From: Wien > on behalf of Mohad Abbasnejad > > Sent: Friday, October 16, 2020 5:14 PM > To: A Mailing list for WIEN2k users > Subject: [Wien] Regarding vacuum level in WIEN2k > > Dear experts, > > I was wondering if you guide me whether the Fermi energy is referred to the > vacuum level or not? > In other words, how is it possible to obtain the vacuum level in WIEN2k > calculations? > > Thanks in advance for your help. > > Regards, > Mohaddeseh > > -- > > - > Mohaddeseh Abbasnejad, > Assistant Professor of Physics, > Faculty of Physics, > Shahid Bahonar University of Kerman, > Kerman, Iran > P.O. Box 76169-133 > Tel: +98 34 31322199 > Fax: +98 34 33257434 > Cellphone: +98 917 731 7514 > E-Mail: mohaddeseh.abbasne...@gmail.com > Website: academicstaff.uk.ac.ir/moabbasnejad > - > > > ___ > 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 > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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] Regarding vacuum level in WIEN2k
Dear experts, I was wondering if you guide me whether the Fermi energy is referred to the vacuum level or not? In other words, how is it possible to obtain the vacuum level in WIEN2k calculations? Thanks in advance for your help. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: mohaddeseh.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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 mixer
Dear Pavel, Actually not. The following is the content of WIEN2k options I have used for compilation. current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include current:OMP_SWITCH:-qopenmp current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core current:FFTWROOT: current:FFTW_VERSION: current:FFTW_LIB: current:FFTW_LIBNAME: current:LIBXCROOT: current:LIBXC_FORTRAN: current:LIBXC_LIBNAME: current:LIBXC_LIBDNAME: current:SCALAPACKROOT: current:SCALAPACK_LIBNAME: current:BLACSROOT: current:BLACS_LIBNAME: current:ELPAROOT: current:ELPA_VERSION: current:ELPA_LIB: current:ELPA_LIBNAME: current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:CORES_PER_NODE:1 current:MKL_TARGET_ARCH:intel64 Regards, Mohaddeseh On Fri, Apr 24, 2020 at 11:46 PM Pavel Ondračka wrote: > > forrtl: severe (168): Program Exception - illegal instruction > > Did you compile Wien2k on different machine than you run it now on? > What were your compilation options? This looks like your lapw1 binary > was compiled with some instructions which are not available on the > machine... > > Best regards > Pavel > > ___ > 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 > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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 mixer
Dear Prof. Laurence Marks, I cleaned the contents of the folder totally and started reinitializing it again via terminal (not graphically). Every thing was OK. However, when I do scf calculation in serial mode, it is OK. But, after doing that in parallel mode, I receive the following error: hup: Command not found. LAPW0 END forrtl: severe (257): formatted I/O to unit open for unformatted transfers, unit 71, file /home/hana/WIEN2k/test/test-19/test-19.nsh Image PCRoutineLineSource lapw1 004F53DE Unknown Unknown Unknown lapw1 004F3E76 Unknown Unknown Unknown lapw1 004AC5E2 Unknown Unknown Unknown lapw1 0045E2AC Unknown Unknown Unknown lapw1 0045D7CC Unknown Unknown Unknown lapw1 0049E70B Unknown Unknown Unknown lapw1 0040581B atpar_130 atpar_tmp_.F lapw1 0042D3D9 inilpw_ 418 inilpw.f lapw1 0042EF66 MAIN__ 42 lapw1_tmp_.F lapw1 00404B4C Unknown Unknown Unknown libc.so.6 14554D9420B3 Unknown Unknown Unknown lapw1 00404A4E Unknown Unknown Unknown LAPW1 END LAPW1 END LAPW1 END > stop error Would you please guide me? Thanks a lot. Regards, Mohaddeseh On Fri, Apr 24, 2020 at 10:55 PM Laurence Marks wrote: > It stopped in lapw1. Reinitialize and try again, accepting all defaults. > It may be that it was run with an old version, or something else was > wrong. > > On Fri, Apr 24, 2020 at 12:25 PM Mohad Abbasnejad < > mohaddeseh.abbasne...@gmail.com> wrote: > >> Dear Prof. Laurence Marks >> >> Thank you for your reply. >> I tried to run the program for the case which I was sure about it and it >> has been run on other system. >> Unfortunately, it was stopped at the first cycle in lapw1 with the >> following error: >> >> > stop error >> >> lapw1 00404A4E Unknown Unknown >> Unknown >> libc.so.6 1455524B30B3 Unknown Unknown >> Unknown >> lapw1 00404B4C Unknown Unknown >> Unknown >> lapw1 0042F221 MAIN__ 61 >> lapw1_tmp_.F >> lapw1 0040CCB5 calkpt_ 171 >> calkpt_tmp_.F >> lapw1 00425769 hns_ 613 >> hns_tmp_.F >> lapw1 00413233 dsyr2m_75 >> dsyr2m.f >> libmkl_intel_lp64 145554EF0D99 Unknown Unknown >> Unknown >> libmkl_intel_thre 145553ED09C3 Unknown Unknown >> Unknown >> libmkl_intel_thre 145553ED43AC Unknown Unknown >> Unknown >> libmkl_core.so 145552BF467C Unknown Unknown >> Unknown >> libmkl_def.so 1455506CE1E9 Unknown Unknown >> Unknown >> libmkl_def.so 1455506D31C3 Unknown Unknown >> Unknown >> libmkl_def.so 1455506B8C72 Unknown Unknown >> Unknown >> Image PCRoutineLine >> Source >> >> I was wondering if you could help me solving the problem or let me know >> which file I should search for the type of error. >> Thanks in advance. >> >> Regards, >> Mohaddeseh >> >> Mohaddeseh Abbasnejad, >> Assistant Professor of Physics, >> Faculty of Physics, >> Shahid Bahonar University of Kerman, >> Kerman, Iran >> P.O. Box 76169-133 >> Tel: +98 34 31322199 >> Fax: +98 34 33257434 >> Cellphone: +98 917 731 7514 >> E-Mail: m.abbasne...@gmail.com >> Website: academicstaff.uk.ac.ir/moabbasnejad >> <https://urldefense.com/v3/__http://academicstaff.uk.ac.ir/moabbasnejad__;!!Dq0X2DkFhyF93HkjWTBQKhk!H1YFKYqxL7H5jPV-Py-h_qUS4Yyattmm4G809tUuP1Hnkqz4NloQsfbpHxiZ19cF4xLEOA$> >> >> On Fri, Apr 24, 2020 at 7:40 PM Laurence Marks >> wrote: >> >>> This type of problem has been reported many times before. While there is >>> always the possibility that it is something in the mixer, in 99.% of >>> cases it occurs because some other program/step in the scf iteration has >>> failed. There are multiple possibilities: >>> a) Something went wrong in lapw2, e.g. ghostbands >>> b) Something went wr
Re: [Wien] error in mixer
rce-convergence not possible. Forces not present. LAPW0 END hup: Command not found. I was wondering if you could help me solving the problem or let me know which file I should search for the type of error. Thanks in advance. Regards, Mohaddeseh Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad On Fri, Apr 24, 2020 at 7:40 PM Laurence Marks wrote: > This type of problem has been reported many times before. While there is > always the possibility that it is something in the mixer, in 99.% of > cases it occurs because some other program/step in the scf iteration has > failed. There are multiple possibilities: > a) Something went wrong in lapw2, e.g. ghostbands > b) Something went wrong in lapw1, e.g. no linearization energies found > c) Something went wrong in lcore > d) The case was run in a "dirty" directory, with case.*broyd* files left > over from another run. > > Save the run, and re-initialize cleanly accepting all defaults then try > again. > > On Fri, Apr 24, 2020 at 4:20 AM Mohad Abbasnejad < > mohaddeseh.abbasne...@gmail.com> wrote: > >> Dear experts, >> >> Hello every one. >> Recently, I have installed WIEN2k_19 on my system using intel ifort >> compiler 2013.5.192 and mkl. The program is compiled with the suggested >> compiler options. >> After running the scf calculations, I receive the following error in >> cycle 5 without any file describing the error. >> The following is what I got when the program is stopped. >> >> > stop error >> >> error: command /opt/install/WIEN2k_19.1/mixer mixer.def failed >> 0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w >> > mixer (04:56:54) Segmentation fault (core dumped) >> > lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w >> >> Any help would be appreciated. >> >> Regards, >> Mohaddeseh >> >> Mohaddeseh Abbasnejad, >> Assistant Professor of Physics, >> Faculty of Physics, >> Shahid Bahonar University of Kerman, >> Kerman, Iran >> P.O. Box 76169-133 >> Tel: +98 34 31322199 >> Fax: +98 34 33257434 >> Cellphone: +98 917 731 7514 >> E-Mail: m.abbasne...@gmail.com >> Website: academicstaff.uk.ac.ir/moabbasnejad >> <https://urldefense.com/v3/__http://academicstaff.uk.ac.ir/moabbasnejad__;!!Dq0X2DkFhyF93HkjWTBQKhk!D3MRCkXjkXn9qoYtLfm2fNyZgEbrCf-orr33a9fSMt_Ne7ihdpjSIIVs7NXrdAbnhMTQiA$> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!D3MRCkXjkXn9qoYtLfm2fNyZgEbrCf-orr33a9fSMt_Ne7ihdpjSIIVs7NXrdAaFcYITEw$ >> SEARCH the MAILING-LIST at: >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D3MRCkXjkXn9qoYtLfm2fNyZgEbrCf-orr33a9fSMt_Ne7ihdpjSIIVs7NXrdAaU-xLqXQ$ >> > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: www.numis.northwestern.edu/MURI > 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 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 mixer
Dear experts, Hello every one. Recently, I have installed WIEN2k_19 on my system using intel ifort compiler 2013.5.192 and mkl. The program is compiled with the suggested compiler options. After running the scf calculations, I receive the following error in cycle 5 without any file describing the error. The following is what I got when the program is stopped. > stop error error: command /opt/install/WIEN2k_19.1/mixer mixer.def failed 0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w > mixer (04:56:54) Segmentation fault (core dumped) > lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w Any help would be appreciated. Regards, Mohaddeseh Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad ___ 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
