[Wien] In put for Double perovskite
Are you sure that Fe has a valency of 2+ ? How did you come to this conclusion ? One can use LDA+U and specify a desired case.dmatup/dn file, x orb -up/dn and than runsp -orbc Check if this changed the occupations to the desired state. Then release the constrain and continue withrunsp -orb to see if this state is (meta-) stable. Am 12.03.2013 06:27, schrieb tripurari sinha: Dear all, I am calculating the ground state property of double perovskite oxide Ba2FeMoO6 where Fe has valency 2+ and Mo has 6+ (a standard one). But if I want to do the calculation for the same system having valency of Fe as 3+ and Mo as 5+, what change I will have to make in the input data or elsewhere to run the code in this fashion, please suggest Thanks and Regards, T.P.Sinha From: Professor T. P. Sinha Department of Physics Bose Institute 93/1, Acharya Prafulla Chandra Road Kolkata - 79, India Cell No. +91 9830159422 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] error in LAPW2
? Dear all: My program stopped at lapw2 and an error message was printed into lapw2.error: Error in LAPW2 ?'FERMI' - EFERMI OUT OF ENERGY RANGE ?'FERMI' - STOP IN EFI ?'FERMI' - ENERGY OF LOWER BOUND :? -9.01157? ?'FERMI' - NUMBER OF STATES AT THE LOWER BOUND?? :?? 0.0? ?'FERMI' - ENERGY OF UPPER BOUND :?? 3.01201? ?'FERMI' - NUMBER OF STATES AT THE UPPER BOUND?? : 340.0? ?'FERMI' - ADD? 340.0 ?'FERMI' - SOS 0.3380.5930.3530.5240.2010.3430.4200.6810.335* ?'FERMI' - NOS **??? What does this mean? ??? Best regards -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/7d2fe354/attachment-0001.htm
[Wien] lapw2c unknown error
dear all wien users I have encountered a problem in mini program for Cu2ZnGeSe4 structure.(my parameters are:rkmax=6,kpoint=52 and structure is tetragonal with I-4 space group) when i put convergence on force,after some cycles this error occurs: in cycle 14ETEST: .1252 CTEST: .0012684 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00461391 l2main_ 892 l2main_tmp_.F lapw2c 00474C8C MAIN__564 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003D6921ECDD Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00461391 l2main_ 892 l2main_tmp_.F lapw2c 00474C8C MAIN__564 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003D6921ECDD Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00461391 l2main_ 892 l2main_tmp_.F lapw2c 00474C8C MAIN__564 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003D6921ECDD Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00461391 l2main_ 892 l2main_tmp_.F lapw2c 00474C8C MAIN__564 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003D6921ECDD Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory stop error --- error files contain this massage: testerror: Error in Parallel LAPW2 also when i do not use parallel calculation again this error appears. best wishes. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/2bbb01fd/attachment.htm
[Wien] validity and use of Kramer Kronig transformation
Dear Wien2k users, My question is about the validity of KK trasformation, My goal is to use the program x kram to calculate refractive index n from extinction coefficient k. I tested it but I can not find the same result. 1.first I calculate k and n with the normal calculation. # # Lorentzian broadening with gamma= 0.00 [eV] # Im(epsilon) shifted by 0. [eV] # No intraband contributions added # # Energy [eV] ref_ind_xxextinct_xx # 0.136060 0.751815E+01 0.391540E+00 0.408170 0.102717E+02 0.181928E+01 0.680280 0.231108E+01 0.683176E+01 0.952400 0.307707E+01 0.171773E+01 1.224510 0.326844E+01 0.132376E+01 1.496630 0.840948E+01 0.658562E+01 1.768740 0.323558E+01 0.457868E+01 2.040850 0.187595E+01 0.432633E+01 2.312970 0.135153E+01 0.372669E+01 2.585080 0.105249E+01 0.329286E+01 .. .. ... 13.197530 0.786248E+00 0.202728E-01 now if i calculated case.refraction from imposed case.joint ( Enegry vs k calculated from 1) to found n the result is different from the first calculation, in spite of keeping the same case.inkram. # Lorentzian broadening with gamma= 0.00 [eV] # Im(epsilon) shifted by 0. [eV] # No intraband contributions added. # # Energy [eV] ref_ind_xxextinct_xx # 0.136060 0.213440E+01 0.917213E-01 0.680280 0.231028E+01 0.147856E+01 1.224510 0.264705E+01 0.250044E+00 1.768740 0.150425E+01 0.152191E+01 2.312970 0.149987E+01 0.124234E+01 2.857200 0.135466E+01 0.108498E+01 3.401420 0.123245E+01 0.962223E+00 3.945650 0.114376E+01 0.859319E+00 4.489880 0.107170E+01 0.772398E+00 5.034110 0.100673E+01 0.693421E+00 5.578340 0.950350E+00 0.616652E+00 6.122560 0.901011E+00 0.540848E+00 6.666790 0.856630E+00 0.465609E+00 7.211020 0.811606E+00 0.384269E+00 7.755250 0.772218E+00 0.285813E+00 8.299480 0.765665E+00 0.167031E+00 8.843700 0.812414E+00 0.855660E-01 9.387930 0.850233E+00 0.524445E-01 9.932160 0.875432E+00 0.366219E-01 10.476390 0.893232E+00 0.279995E-01 11.020620 0.906918E+00 0.218597E-01 11.564840 0.917665E+00 0.178932E-01 12.109070 0.926022E+00 0.149025E-01 12.653300 0.932594E+00 0.125510E-01 where this difference comes from? x kram is adapted for epsilon only? if no, how can i use it to calculate correct refractive index from extinction coefficient? should I use another program to do that , if so, which one, please? Regards -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/e24144bf/attachment.htm
[Wien] LDA+U error
Dear wien2k users I am trying to calculate the band structure of a system and i tried lda+u calculation. I could not understand the procedure how to proceed for the calculation. i simply performed spin polarized calculations, then i copied case.indm and case.inorb files from src_templates and then renamed them. when i proceed for lda+u calculations cycle ist run well but in second cycle it displays stop error: the required input file lunspor.indmc for the next step could not be found i am not able to understand this. Please suggest me the possible solutions and correct me if i am wrong. With regards Idris -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/b53f0865/attachment.htm
[Wien] error, end-of-file during read
You made an error initializing an mBJ calculation. not at all Please read the corresponding UG section carefully. PLZ ..this is not the point i think that i made a mistake in compiling wien2k ; I have used this option in it: O Compiler options:-w90 -FR -O3 -mp1 -w -prec_div -pad -align -DINTEL_VML -traceback -I/opt.../lib/32 -I/opt/.../mkl/include -I/usr/local/include -I/opt/intel.../include/fftw -DFFTW3 L Linker Flags:-L/opt/intel/Compiler/11.1/073/lib -i-static -lguide_stats -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -L/opt/intel/Compiler/11.1/073/mkl/lib/32 -lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -lmkl_blacs -lmkl_blas95 -lpthread -lguide -L/opt/local/fftw3/lib/ -lfftw3 i don't know where is my error -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/fc8b758c/attachment.htm
[Wien] error, end-of-file during read
---^ ./fftw3.f03(1351): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(inout) :: in --^ ./fftw3.f03(1352): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out --^ ./fftw3.f03(1358): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(inout) :: ri ---^ ./fftw3.f03(1359): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(inout) :: ii ---^ ./fftw3.f03(1360): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: ro ---^ ./fftw3.f03(1361): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: io ---^ ./fftw3.f03(1370): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: in ---^ ./fftw3.f03(1374): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out --^ (1963): catastrophic error: Too many errors, exiting compilation aborted for fft_modules.F (code 1) make[1]: *** [fft_modules.o] Error 1 make[1]: Leaving directory `/home/aounallah/Documents/wien2k/SRC_lapw0' make: *** [seq] Error 2 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/22c12325/attachment.htm
[Wien] LDA+U error
You need case.indmc instead case.indm for complex calculation. Just copy indm to indmc. Best kyoo 2013. 3. 12. ?? 8:10? idris.09 idris idris.09 at gmail.com?? ??: Dear wien2k users I am trying to calculate the band structure of a system and i tried lda+u calculation. I could not understand the procedure how to proceed for the calculation. i simply performed spin polarized calculations, then i copied case.indm and case.inorb files from src_templates and then renamed them. when i proceed for lda+u calculations cycle ist run well but in second cycle it displays stop error: the required input file lunspor.indmc for the next step could not be found i am not able to understand this. Please suggest me the possible solutions and correct me if i am wrong. With regards Idris ___ 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/20130312/a895f14e/attachment.htm
[Wien] error, end-of-file during read
This may not be easy to fix since I suspect that the file fftw3.f03 is setup for a 64 bit machine. For certain you have one problem: Put -I/opt/local/fftw3/include at the beginning of your compile options -- simplest is to edit the Makefile in SRC_lapw0. What you currently have will pickup the fftw3,h file from /opt/intel/Compiler/11.0/073/mkl/include/fftw rather than the one you compiled. If this does not work try doing mv fftw3.f03 fftw3.f03_orig within SRC_lapw0 as well. This will then pickup the fftw3.f03 file from /opt/local/fftw3/include. If neither of these work then I suspect that there is no easy fix and best is to just remove the -DFFTW3 completely. The fourier transforms are not the slowest part of the scf loop and you will not lose much. With a 32 bit machine you are going to be limited to very simple systems. On Tue, Mar 12, 2013 at 8:20 AM, mouhamed mahdi mouh2009 at gmail.com wrote: N.B. I assume that the ... in your options is just because you shortened the line in the email. Also, do you really have a 32 bit machine? - yes, and yes after adding -DFFTW3 in FOPT and compiling i got this errors: ifort -w90 -FR -O3 -mp1 -w -prec_div -pad -align -DINTEL_VML -DFFTW3 -traceback -I/opt/intel/Compiler/11.1/073/mkl/lib/32 -I/opt/intel/Compiler/11.1/073/mkl/include -I/usr/local/include -I/opt/intel/Compiler/11.0/073/mkl/include/fftw -c fft_modules.F ./fftw3.f03(1240): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: in --^ ./fftw3.f03(1241): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] error, end-of-file during read
If you use -DFFTW3, mv fftw3.f03 fftw3.f03_orig also in SRC_lapw2 and SRC_hf If you don't use -DFFTW3, apply the fft_modules.patch and vresp.patch [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html] On 3/12/2013 7:49 AM, Laurence Marks wrote: This may not be easy to fix since I suspect that the file fftw3.f03 is setup for a 64 bit machine. For certain you have one problem: Put -I/opt/local/fftw3/include at the beginning of your compile options -- simplest is to edit the Makefile in SRC_lapw0. What you currently have will pickup the fftw3,h file from /opt/intel/Compiler/11.0/073/mkl/include/fftw rather than the one you compiled. If this does not work try doing mv fftw3.f03 fftw3.f03_orig within SRC_lapw0 as well. This will then pickup the fftw3.f03 file from /opt/local/fftw3/include. If neither of these work then I suspect that there is no easy fix and best is to just remove the -DFFTW3 completely. The fourier transforms are not the slowest part of the scf loop and you will not lose much. With a 32 bit machine you are going to be limited to very simple systems. On Tue, Mar 12, 2013 at 8:20 AM, mouhamed mahdi mouh2009 at gmail.com wrote: N.B. I assume that the ... in your options is just because you shortened the line in the email. Also, do you really have a 32 bit machine? - yes, and yes after adding -DFFTW3 in FOPT and compiling i got this errors: ifort -w90 -FR -O3 -mp1 -w -prec_div -pad -align -DINTEL_VML -DFFTW3 -traceback -I/opt/intel/Compiler/11.1/073/mkl/lib/32 -I/opt/intel/Compiler/11.1/073/mkl/include -I/usr/local/include -I/opt/intel/Compiler/11.0/073/mkl/include/fftw -c fft_modules.F ./fftw3.f03(1240): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: in --^ ./fftw3.f03(1241): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out
[Wien] lapw2c unknown error
Are you using Wien2k 11.1? There was a bug in it: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html P.S. Wien2k 12.1 is basically a fixed version of 11.1. On 3/12/2013 3:34 AM, Azadeh Beiranvand wrote: dear all wien users I have encountered a problem in mini program for Cu2ZnGeSe4 structure.(my parameters are:rkmax=6,kpoint=52 and structure is tetragonal with I-4 space group) when i put convergence on force,after some cycles this error occurs: in cycle 14ETEST: .1252 CTEST: .0012684 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00461391 l2main_ 892 l2main_tmp_.F lapw2c 00474C8C MAIN__564 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003D6921ECDD Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00461391 l2main_ 892 l2main_tmp_.F lapw2c 00474C8C MAIN__564 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003D6921ECDD Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00461391 l2main_ 892 l2main_tmp_.F lapw2c 00474C8C MAIN__564 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003D6921ECDD Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00461391 l2main_ 892 l2main_tmp_.F lapw2c 00474C8C MAIN__564 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003D6921ECDD Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory stop error --- error files contain this massage: testerror: Error in Parallel LAPW2 also when i do not use parallel calculation again this error appears. best wishes. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/182fe642/attachment.htm
[Wien] troubles with mixer in scf
Dear Wien2k users, I am facing an error in the first scf cycle. Unfortunately, I am unable to find the information that would guide me down to the core of the problem. I would appreciate any guidance from you! It is a spin-polarized calculation of CrN. The error appear at the end of the first cycle: ... w03 user=271.571wallclock=17287.2 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w lcore -up (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w lcore -dn (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w mixer (17:59:53) Segmentation fault (core dumped) 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w error: command /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def failed stop error mixer.error is not really helpful: Error in MIXER Perhaps some hint is in the case.outputm file: ... JATOM = 11 J = 2 ESX = -5.7200202706E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94314.3061676110083 0.00E+00 JATOM = 11 J = 3 ESX = -4.8320954414E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94886.3081946670136 0.00E+00 JATOM = 11 J = 4 ESX = -9.5116518730E+02 OCC = 4.00E+00 4.00E+00 ESUM,EKIN = -95369.5177388110169 0.00E+00 JATOM = 12 J = 1 ESX = -5. The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12 is the last Cr. I am not sure whether you need more information to track the problem - if so, I am happy to share it, of course. Perhaps last comment is: I am trying to calculate the N-K energy edge onset for various magnetic configurations as a difference between the ground state and excited state with core hole (extra electron in case.in2 file). Exactly the same settings in non-magnetic case (only different initial spin given in instgen_lapw for Cr atom (up vs. nm) and scf invoked by run_lapw instead of runsp_lapw) runs without any trouble. Thanks in advance for you help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202
[Wien] troubles with mixer in scf
Hard to know exactly. Normally this is because something went wrong earlier (e.g. NaN in files) and did not crash the scf cycle. Is there anything in any of the other error files (cat *.error) ? Did you have a previous unpolarized calculation in the same directory and did not delete the *.broyd* files? Did you use -traceback in the compilation? If you did what does the command mixer mixer.def give you? (Sometimes this is more informative.) A segmentation fault like this is normally due to some incorrect arguments being passed to the Intel mkl routines which are hard to get useful information from. Let me know please. On Tue, Mar 12, 2013 at 12:23 PM, David Holec david.holec at unileoben.ac.at wrote: Dear Wien2k users, I am facing an error in the first scf cycle. Unfortunately, I am unable to find the information that would guide me down to the core of the problem. I would appreciate any guidance from you! It is a spin-polarized calculation of CrN. The error appear at the end of the first cycle: ... w03 user=271.571wallclock=17287.2 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w lcore -up (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w lcore -dn (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w mixer (17:59:53) Segmentation fault (core dumped) 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w error: command /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def failed stop error mixer.error is not really helpful: Error in MIXER Perhaps some hint is in the case.outputm file: ... JATOM = 11 J = 2 ESX = -5.7200202706E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94314.3061676110083 0.00E+00 JATOM = 11 J = 3 ESX = -4.8320954414E+02 OCC = 2.00E+00 2.00E+00 ESUM,EKIN = -94886.3081946670136 0.00E+00 JATOM = 11 J = 4 ESX = -9.5116518730E+02 OCC = 4.00E+00 4.00E+00 ESUM,EKIN = -95369.5177388110169 0.00E+00 JATOM = 12 J = 1 ESX = -5. The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12 is the last Cr. I am not sure whether you need more information to track the problem - if so, I am happy to share it, of course. Perhaps last comment is: I am trying to calculate the N-K energy edge onset for various magnetic configurations as a difference between the ground state and excited state with core hole (extra electron in case.in2 file). Exactly the same settings in non-magnetic case (only different initial spin given in instgen_lapw for Cr atom (up vs. nm) and scf invoked by run_lapw instead of runsp_lapw) runs without any trouble. Thanks in advance for you help! David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversit?t Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] Reg: TELNES3 in Wien2k 12.1
Are you using the fixes described in the post: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017979.html On 3/12/2013 12:23 PM, devendranegi at jncasr.ac.in wrote: Dear users, I have the following two queries in using Wien2k 12.1. 1)I was trying to calculate ELNES spectra for a spin-polarized system of bulk Fe. I am facing problem in executing 'x telnes3 -up/dn' I initialised the calculations with spin-polarization and then ran runsp_lapw. Then included spin-orbit initialization and ran runsp_lapw once again. Then I created case.innes and ran the following. x lapw2 -qtl -up/dn x qtl -telnes -up/dn After this, when I executed, 'x telnes3 -up', I was getting 'TELNES3 - Error' and unable to resolve this. I was able to calculate ELNES for a non spin-polarized system without any error. Can anyone please help me with this? 2)I am not able to understand the format of 'case.cdos' file. It has following columns. energy, 00_1-1, 00_10, 00_11, 1-1_10, 1-1_11, 10_11, 00_2-2, 00_2-1,00_20, 00_21, 00_22, 22_2-2, 22_21, 22_20, 21_2-1, 21_20. But each row has 32 numbers whereas there are only 16 cross-dos terms. Can anyone please explain the meaning of this format? Thanks in advance, Devendra Negi, JNCASR, Bangalore, INDIA
[Wien] Reg: TELNES3 in Wien2k 12.1
1)I was trying to calculate ELNES spectra for a spin-polarized system of bulk Fe. I am facing problem in executing 'x telnes3 -up/dn' I initialised the calculations with spin-polarization and then ran runsp_lapw. Then included spin-orbit initialization and ran runsp_lapw once again. Then I created case.innes and ran the following. x lapw2 -qtl -up/dn x qtl -telnes -up/dn After this, when I executed, 'x telnes3 -up', I was getting 'TELNES3 - Error' and unable to resolve this. I was able to calculate ELNES for a non spin-polarized system without any error. Can anyone please help me with this? You did a SO calculation ??? runsp -so; what about -so in the lines above ??? 2)I am not able to understand the format of 'case.cdos' file. It has following columns. energy, 00_1-1, 00_10, 00_11, 1-1_10, 1-1_11, 10_11, 00_2-2, 00_2-1,00_20, 00_21, 00_22, 22_2-2, 22_21, 22_20, 21_2-1, 21_20. But each row has 32 numbers whereas there are only 16 cross-dos terms. Can anyone please explain the meaning of this format? Without checking details, my guess is these are complex numbers, so real+imag. part ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
