Re: [Wien] Query about Kgen for tetragonal system
I opened the struct file with Xcrysden and I found that the primitive cell has a=b=c. Now, I am convinced for 10x10x10 k-points. Thank you very much for your reply. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le mardi 17 juillet 2018 à 14:19:02 UTC+1, t...@theochem.tuwien.ac.at a écrit : Hi, kgen generates the k-points for the primitive cell, which has a=b=c in your case (open your struct file with xcrysden and press F3 to see the primitive cell). F. Tran > thank you for reply. > my query is: why the same number 10 in the plane and out-plane? ___ 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] Query about Kgen for tetragonal system
thank you for reply. my query is: why the same number 10 in the plane and out-plane? ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le mardi 17 juillet 2018 à 13:58:59 UTC+1, Laurence Marks a écrit : The general approach is to increase the k-mesh until the results converge "adequately". I deliberately added quotes, as everything depends upon what you are trying to do! I don't know for certain, but I would wonder about whether +U or -eece is needed for the Fe -- in which case your are obtaining converged results to a not so good model if you just use PBE or PBEsol (for instance). On Tue, Jul 17, 2018 at 7:42 AM, Nacir GUECHI wrote: For a tetragonal system: RbFe2As2 (a=b=7.407923 Bohr, c= 29.324817Bohr), it has a space group 139_I4/mmm. Notice that it has a primitive cell. The Kgen (wien2k 18.1, wien2k 17.1, wien2k 14.2) for 1000 k-points produces: NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)length of reciprocal lattice vectors: 0.875 0.875 1.199 9.001 9.001 12.342Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)99 k-points generated, ndiv= 10x10x10.Is the mesh 10x10x10 reasonable? (I used a CASTEP code and it gives 3 different divisions).In attached you will find case.struct. Thanks for help. ** ******** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université duDr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ- setif.dz/L.E.S.I.M.S/ -- 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.eduPartner of the CFW 100% program for gender equity, www.cfw.org/100-percentCo-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 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] Query about Kgen for tetragonal system
For a tetragonal system: RbFe2As2 ( a=b=7.407923 Bohr, c= 29.324817Bohr), it has a space group 139_I4/mmm. Notice that it has a primitive cell. The Kgen (wien2k 18.1, wien2k 17.1, wien2k 14.2) for 1000 k-points produces: NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)length of reciprocal lattice vectors: 0.875 0.875 1.199 9.001 9.001 12.342Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)99 k-points generated, ndiv= 10x10x10.Is the mesh 10x10x10 reasonable? (I used a CASTEP code and it gives 3 different divisions).In attached you will find case.struct. Thanks for help. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ RbFe2As2.struct Description: Binary data ___ 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] Query about compiling Wien2k-17.1
Thank you very much Gavin Abo.
the error was fixed when I add "-lifcore" to the compiler settings.
With Best wishes
******
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/
Le samedi 3 février 2018 à 16:29:12 UTC+1, Gavin Abo <gs...@crimson.ua.edu>
a écrit :
Some possible causes:
a) Installation is corrupt
[https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/748744
]
- You might want to check your Intel installation and see if the
libifcore.so.5 file exists
[http://ladon.iqfr.csic.es/intel/doc/main_for/mergedProjects/bldaps_for/files_32.htm
]
Are you compiling with Intel MPI (mpiifort), OpenMPI (mpifort [
https://www.open-mpi.org/faq/?category=mpi-apps ]), or MVAPICH2/MPICH (mpif90
[http://mvapich.cse.ohio-state.edu/static/media/mvapich/mvapich2-2.0-userguide.html#x1-220005.1
, https://www.mpich.org/static/downloads/3.2.1/mpich-3.2.1-userguide.pdf ("4
Compiling and Linking" on page 3) ])?
What WIEN2k compiler settings did you use?
b) It could be due to a problem with the mpi installation and reinstalled might
fix it such as was reported for MPICH
[https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/593731
]
c) It might be caused by the mpi program being built with the wrong compiler
(e.g., gfortran instead of ifort) or wrong compiler version (e.g., ifort 2015
instead of 2018) as was mentioned for OpenMPI
[https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/590325
]
d) Since it looks like -lifcore (libifcore.so.5) is needed to provide the
for_ifcore_version function, it may be that you need to add "-lifcore" to your
compiler settings [ https://www.psc.edu/phase2-earlyuser-info?id=2192 (refer to
MVAPICH2 for Fortran in the Table under the "Compile with this command" column)
].
On 2/3/2018 3:11 AM, Nacir GUECHI wrote:
Dear WIEN2k users, I wanted to compile Wien2k with
"parallel_studio_xe_2018_update1_cluster_edition" but I get the error:
/opt/intel_18/compilers_and_libraries_2018.1.148/linux/compiler/lib/intel64/libifport.so.5:
undefined reference to `for_ifcore_version'. The environment variables are set
in .bashrc as:
source/opt/intel_18/compilers_and_libraries_2018.1.148/linux/mpi/bin64/mpivars.sh
source/opt/intel_18/compilers_and_libraries_2018.1.148/linux/bin/compilervars.sh
-arch intel64 -platform linux What did I do wrong?
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[Wien] Query about compiling Wien2k-17.1
Dear WIEN2k users,I wanted to compile Wien2k with "parallel_studio_xe_2018_update1_cluster_edition" but I get the error:/opt/intel_18/compilers_and_libraries_2018.1.148/linux/compiler/lib/intel64/libifport.so.5: undefined reference to `for_ifcore_version'.The environment variables are set in .bashrc as:source /opt/intel_18/compilers_and_libraries_2018.1.148/linux/mpi/bin64/mpivars.sh source /opt/intel_18/compilers_and_libraries_2018.1.148/linux/bin/compilervars.sh -arch intel64 -platform linuxWhat did I do wrong? ___ 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] static linking of ifort-libraries
Dear wien2k users,I want to install wien2k-17 version with static linking of all libraries. so, how set compiler options, Linker Flags, Preprocessor flags and R_LIBS (LAPACK+BLAS) ?-i used for dynamic compilation ifort and icc (version 15) with the following settings: O Compiler options: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P Preprocessor flags '-DParallel' R R_LIBS (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread- Best regards;N. GUECHI ___ 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] (no subject)
see case.trace; the third line represents concetration per unit cell, while the 5th line corresponds to seebeck coefficient. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Dimanche 23 juillet 2017 19h57, rahmani rabea <rah.physi...@gmail.com> a écrit : hello every one, I currently work with code boltz trap. I would like to plot the coefficient of seebeck according to concentration of dopping (S = f (n) . I did not find the coeficient of seebeck as a function of concentration of the doping.___ 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] Discontinuity in Seebeck coefficient
yes, i think its correct but you should fix your zero chemical potential, because in doped materials the Fermi level moves into the band gap. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Mercredi 29 mars 2017 13h06, Pascal Boulet <pascal.bou...@univ-amu.fr> a écrit : Hello, If I understand correctly, this is not a discontinuity and the result is correct. When the chemical potential is in the valence band (p-doping) S is positive (transport by holes). When the chemical potential is in the conduction band (n-doping) S is negative (transport by electrons). In between S must be zero somewhere. « Where » is in the band gap, where there is no carriers. Best regardsPascal - Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIEAix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 MarseilleTél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.bou...@univ-amu.fr Le 28 mars 2017 à 10:24, elsa...@alumni.uv.es a écrit : Dear Wien2k users, I was calculating the transport properties for 2D material. In my results when I represented the seebeck coeffecient as a function of the chemical potential, I found discontinuty in the seebeck coefficient as I have many zero values for it at different value of the chemical potentials. I don't know if this behaviour is normal or may be I have a problem in the calculation. I attached in this message the shape of the curve for the case to be able to see it. Best regards Ana ___ 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] Discontinuity in Seebeck coefficient
Hi. I think that behavior refers to no doping case, i.e: (limit between doped and undoped cases). ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Lundi 27 mars 2017 13h51, "elsa...@alumni.uv.es" <elsa...@alumni.uv.es> a écrit : Dear Wien2k users, I was calculating the transport properties for 2D material. In my results when I represented the seebeck coeffecient as a function of the chemical potential, I found discontinuty in the seebeck coefficient as I have many zero values for it at different value of the chemical potentials. I don't know if this behaviour is normal or may be I have a problem in the calculation. I attached in this message the shape of the curve for the case to be able to see it. Best regards Ana ___ 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] regarding Fermi level.
Thanks. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 21 janvier 2017 17h27, "Fecher, Gerhard" <fec...@uni-mainz.de> a écrit : This issue was recently discussed http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14791.html Please search the mailing list Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Nacir GUECHI [guechi...@yahoo.fr] Gesendet: Samstag, 21. Januar 2017 16:35 An: A Mailing list for WIEN2k users Betreff: [Wien] regarding Fermi level. Dear wien2k users. - For semiconductors the fermi level would lie at the bottom of the gap (E-Ef=0eV) at T=0K. - When temperature increases (example T=300K) the Fermi level will remain at the bottom of the gap or moves to anothar potition ? please any comment about fermi level at finite temperature would useful for me. ****** Nacir GUECHI Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa<http://www.univ-medea.dz/fr/>, Algeria (www.univ-media.dz). Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ ___ 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] regarding Fermi level.
Dear wien2k users.- For semiconductors the fermi level would lie at the bottom of the gap (E-Ef=0eV) at T=0K.- When temperature increases (example T=300K) the Fermi level will remain at the bottom of the gap or moves to anothar potition ? please any comment about fermi level at finite temperature would useful for me. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___ 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] optics with -so
Dear wien2k users. Please help me to get an answer to my query about optical properties with and without SOC effect for no-magnetic compound? I tried calculations (wien2k) with these steps (shown bellow) but epsillon2 has values larger by a factor of 2, compared with those obtained without soc effect. the steps are:1) run_lapw + save_lapw (a regular SCF + save) 2) initso_lapw + run_lapw -so (SCF to take SOC effect) 3) x kgen, x lapw1, x lapwso (for denser k mesh) 4) x lapw2 -fermi -so (replace TOT with fermi) 5) edit case.inop + x optic -so6) edit case.injoint + x joint7) edit case.inkram + x kram ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___ 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] Optic with and without SO
Hi.how to do optic with soc for no-magnetic compound?i tried with these steps (shown bellow) but epsillon2 has values larger by a factor of 2, compared with those obtained without soc effect. the steps are:* run_lapw + save_lapw *initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2 -fermi -so* edit case.inop + x optic -so* edit case.injoint + x joint* edit case.inkram + x kram ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 14 janvier 2017 14h13, Nacir GUECHI <guechi...@yahoo.fr> a écrit : Hi.how to do optic with soc for no-magnetic compound?i tried with these steps (shown bellow) but epsillon2 has values larger by a factor of 2, compared with those obtained without soc effect. the steps are:* run_lapw + save_lapw *initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2 -fermi -so* edit case.inop + x optic -so* edit case.injoint + x joint* edit case.inkram + x kram ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Vendredi 13 janvier 2017 21h21, Nacir GUECHI <guechi...@yahoo.fr> a écrit : 1-For the 1st case (without SO): i did a usual mbj calculations for a no-magnetic compound: - for the band structure the last valence band is indexed: 86 (which is logical with the number of valence electrons=172).- for epsillon2 the max is around 4.52-For the 2nd case (with SO): i did mbj without so, after that save_lapw then: initso_lapw, run_lapw -so to take so effect:- for the band structure the last valence band is indexed: 172. - the max of epsillon2 is around 9. ****** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Vendredi 13 janvier 2017 20h58, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> a écrit : Could you give more details ... for instance the sequence of calculations you did to obtain epsilon2 in both cases. Le 13/01/2017 à 20:24, Nacir GUECHI a écrit : Thanks for your response. The calculation was done without SP in the 2 cases. ****** Nacir GUECHI Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz). Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> a écrit : I imagine that you have done a spin-polarized calculations. If so, you must sum the spin-up and spin-down contributions when you are doing the epsilon2 spectrum without SO. Cheers Xavier Le 13/01/2017 à 19:06, Nacir GUECHI a écrit : Dear Professor Peter Blaha and Wien2k users. I calculated the optical properties of a compound without SO effect then I recalculated it with SO effect. I found that the intensity of peaks in the epsillon2 spectrum of the case with SO is practically double than that of the case without So. My query: is this normal ? which case we should take? ****** Nacir GUECHI Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz). Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ ___ 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.th
Re: [Wien] Optic with and without SO
1-For the 1st case (without SO): i did a usual mbj calculations for a no-magnetic compound: - for the band structure the last valence band is indexed: 86 (which is logical with the number of valence electrons=172).- for epsillon2 the max is around 4.52-For the 2nd case (with SO): i did mbj without so, after that save_lapw then: initso_lapw, run_lapw -so to take so effect:- for the band structure the last valence band is indexed: 172. - the max of epsillon2 is around 9. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Vendredi 13 janvier 2017 20h58, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> a écrit : Could you give more details ... for instance the sequence of calculations you did to obtain epsilon2 in both cases. Le 13/01/2017 à 20:24, Nacir GUECHI a écrit : Thanks for your response. The calculation was done without SP in the 2 cases. ** Nacir GUECHI Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz). Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> a écrit : I imagine that you have done a spin-polarized calculations. If so, you must sum the spin-up and spin-down contributions when you are doing the epsilon2 spectrum without SO. Cheers Xavier Le 13/01/2017 à 19:06, Nacir GUECHI a écrit : Dear Professor Peter Blaha and Wien2k users. I calculated the optical properties of a compound without SO effect then I recalculated it with SO effect. I found that the intensity of peaks in the epsillon2 spectrum of the case with SO is practically double than that of the case without So. My query: is this normal ? which case we should take? ** Nacir GUECHI Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz). Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ ___ 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
Re: [Wien] Optic with and without SO
Thanks for your response. The calculation was done without SP in the 2 cases. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> a écrit : I imagine that you have done a spin-polarized calculations. If so, you must sum the spin-up and spin-down contributions when you are doing the epsilon2 spectrum without SO. Cheers Xavier Le 13/01/2017 à 19:06, Nacir GUECHI a écrit : Dear Professor Peter Blaha and Wien2k users. I calculated the optical properties of a compound without SO effect then I recalculated it with SO effect. I found that the intensity of peaks in the epsillon2 spectrum of the case with SO is practically double than that of the case without So. My query: is this normal ? which case we should take? ** Nacir GUECHI Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz). Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ ___ 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] Optic with and without SO
Dear Professor Peter Blaha and Wien2k users. I calculated the optical properties of a compound without SO effect then I recalculated it with SO effect. I found that the intensity of peaks in the epsillon2 spectrum of the case with SO is practically double than that of the case without So. My query: is this normal ? which case we should take? ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___ 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] The results of the 2Doptimize package
u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad.with best wishes. ****** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad <jazai...@gmail.com> a écrit : Thanks De Ghechi for your answer But I didn't the statement to uncomment this line only for SP case according the guide of 2Doptimize.job from this link http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963Algerie ___ 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] Tr : Boltztrap with symmetry operation "inversion"!
** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 7 janvier 2017 15h08, Nacir GUECHI <guechi...@yahoo.fr> a écrit : Dear wien2k users. Is it possible to use the Boltztrap code, to calculate the transport properties of a cubic material with space group 225? i note that the symmetry operation "inversion" exists for space group 225 (Fm-3m). with best wishs. ********** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ ___ 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] The results of the 2Doptimize package
Hi.use the order fit, that done results close to experimental data. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 7 janvier 2017 16h05, Abderrahmane Reggad <jazai...@gmail.com> a écrit : I have found in which file I get the optimal values of the lattice parameters but the question is now what's the best fit order to use. There are big differences between the result of different fit orders ## ### Order of fit 3 a0= 6.60816 , c0= 10.1455 bohr a0= 3.4968 , c0= 5.3687 Ang ## ### Order of fit 4 a0= 6.65753 , c0= 9.99561 bohr a0= 3.5230 , c0= 5.2894 Ang ## ### Order of fit 5 a0= 5.94287 , c0= 12.5442 bohr a0= 3.1448 , c0= 6.6381 Ang ## ### Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLATel: +213(0)561861963Algerie ___ 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] Compilation error with libxc
try with this: i compiled wien2k_16.1 and it worked parfactly. install_libxc3.00sudoapt-get install autoconfsudoapt-get install libtoolautoreconf-i./configureFC=ifort CC=iccmake,make check, (make checl |tee results)sudomake installPath :/opt/etsf/lib/ ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 24 décembre 2016 15h25, Dr. K. C. Bhamu <kcbham...@gmail.com> a écrit : Dear Users,I compiled Wien2k_16.1 without any error on latest 64 bit Ubuntu OS on Lenovo laptop with ifort+cc (2015). If I install with LIBXC, I am getting below error(compile.msg file is attached here): Compile time errors (if any) were:SRC_lapw0/compile.msg:inputpars.F(6): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M]SRC_lapw0/compile.msg:inputpars.F(17): error #6457: This derived type name has not been declared. [XC_F03_FUNC_T]SRC_lapw0/compile.msg:inputpars.F(18): error #6457: This derived type name has not been declared. [XC_F03_FUNC_INFO_T]SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not have a type, and must have an explicit type. [XC_FUNC]SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not have a type, and must have an explicit type. [XC_UNPOLARIZED]SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not have a type, and must have an explicit type. [XC_INFO]SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_GET_INFO]SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This name does not have a type, and must have an explicit type. [XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(163): error #6608: In a CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. [XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not have a type, and must have an explicit type. [XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not have a type, and must have an explicit type. [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(173): error #6608: In a CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. [XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(189): error #6608: In a CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. [XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL. [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(195): error #6608: In a CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL. [XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(196): error #6601: In a CASE statement, the case-value must be a constant expression. [XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(196): error #6612: In a CASE statement, th
Re: [Wien] vec2old_lapw
Hi Dear All Wien2k users. really thanks Dr. Martin Kroeker for your reply. now vec2old_lapw works after your advice. with best regards. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Vendredi 18 novembre 2016 23h01, Martin Kroeker <mar...@ruby.chemie.uni-freiburg.de> a écrit : You will probably find the "vec2old_lapw" executable (or rather, shell script) in the same directory as lapw2 etc. - what is special about it, is that it is one of a handful of tools that relies on /bin/tcsh to run it, while most use /bin/csh (on "most" linux systems, /bin/csh will be just a link to /bin/tcsh, but it could be that you have the original csh installed rather than its successor tcsh) -- Dr. Martin Kroeker mar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ 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] problem while plotting Electron density of othorhombic structure
Hi.u can use Xcrysden to select any plane for plotting its electron density. regards ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Lundi 7 novembre 2016 12h34, GM RAI <gm...@gcu.edu.pk> a écrit : Dear Wien2k user, I am facing trouble to plot electron density of orthorhombic structure. I can easily plot electron density for cubic structure having following planes, 0 0 0 10 1 0 11 0 1 13 2 3 Any one suggest me the planes for orthorhombic structure, Regards -- Dr. G. Murtaza ___ 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] linearization!
okay thanks. ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 2 avril 2016 21h52, Laurence Marks <laurence.ma...@gmail.com> a écrit : As I said, I suggest NOT using those switches during optimisation. Don't, period.On Apr 2, 2016 14:28, "Nacir GUECHI" <guechi...@yahoo.fr> wrote: thanks for reply. i use the package mini; i want know how the file .in1 changes when we added the two switches "-in1new N -in1orig" in the case of optimization+relaxation processes for 05 volumes. furthermore, i thought to use only -in1new N switch after that i changed the energy increment for semi core states from its value 0.000 to 0.001 and rerun mini again!!! best regards. ********** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université duDr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 2 avril 2016 20h01, Laurence Marks <laurence.ma...@gmail.com> a écrit : I suggest NOT using -in1new with MSR1a.On Apr 2, 2016 06:01, "Nacir GUECHI" <guechi...@yahoo.fr> wrote: Dear wien users.is the switch "-in1new 3 -in1orig"sufficient to do optimization+relaxation?or, we use only the switch -in1new3; and after 3 cycles we change the energy increment from its value 0.000 to 0.001 for semi-core states? with best regards. ****** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ ___ 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] linearization!
thanks for reply. i use the package mini; i want know how the file .in1 changes when we added the two switches "-in1new N -in1orig" in the case of optimization+relaxation processes for 05 volumes. furthermore, i thought to use only -in1new N switch after that i changed the energy increment for semi core states from its value 0.000 to 0.001 and rerun mini again!!! best regards. ****** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 2 avril 2016 20h01, Laurence Marks <laurence.ma...@gmail.com> a écrit : I suggest NOT using -in1new with MSR1a.On Apr 2, 2016 06:01, "Nacir GUECHI" <guechi...@yahoo.fr> wrote: Dear wien users.is the switch"-in1new 3 -in1orig"sufficient to do optimization+relaxation?or, we use only the switch-in1new3; and after 3 cycles we change the energy increment from its value 0.000 to 0.001 for semi-core states? with best regards. ****** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université duDr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ ___ 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] linearization!
Dear wien users.is the switch "-in1new 3 -in1orig" sufficient to do optimization+relaxation?or, we use only the switch -in1new3; and after 3 cycles we change the energy increment from its value 0.000 to 0.001 for semi-core states? with best regards. ****** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___ 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
- From UG (Chapter 12 ) - : "NO ENERGY LIMITS FOUND IN SELECT": - This indicates that E top or E bottom could not be found for some u l(r,E l). Check your input if it happens in the zeroth iteration. Later, (usually in the second to sixth iteration) it may indicate that in your SCF cycle something went wrong and you are using a crazy potential. Usually it means that mixing of the charge densities was diverging and large charge fluctuations occured. Check previous charges for being physically reasonable (grep for labels :NTOxx :CTOxx :DIS :NEC01). Usually this happens when your input is not ok, or for very ill conditioned problems (very rare), or more likely, when "Ghostbands" appeared (or some states were missing) because of bad energy parameters in case.in1. You will probably have to deletecase.broy* and case.scf, rerun x dstart and then change some calculational parameters. These could be: fixing some energy parameter (modify both, case.in1 and case.in1_orig or try the -in1orig switch if you have used -in1new); switch to a broadening method (TEMP with eg. 0.010 mRy); or increase the k-mesh (magnetic metals); or reduce the mixing parameter incase.inm slightly (eg. to 0.1). In very difficult (magnetic) cases a PRATT mixing with eg. 0.01 mixing might be helpful at the beginning of the scf cycle (but later switch to MSEC1 again) ! ********** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Lundi 28 mars 2016 6h07, bhat tahir <bhattahir...@gmail.com> a écrit : dear sir, when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom?? 1? L= 1? ?'SELECT' - E-bottom?? -3.72923?? E-top -200.0? ___ 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] CORE electrons leak out of MT-sphere
Dear sikander.rerun lstart with lower E-core separation energy: in your case fixe it to -11Ry.(or resert RMT reduction) with best ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 26 mars 2016 12h07, sikander Azam <sikander.physi...@gmail.com> a écrit : Dear AllI have the following problem, please help me how to fix it. SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state-6.0 :WARNING: 14.061 Bi CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 5P* -8.311 -8.309:WARNING: ORBITAL: 5P -6.497 -6.495:WARNING: ORBITAL: 4F -10.940 -10.939 :WARNING: 14.061 Bi CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 5P* -8.311 -8.309:WARNING: ORBITAL: 5P -6.497 -6.495:WARNING: ORBITAL: 4F -10.940 -10.939 :WARNING: 14.061 Bi CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 5P* -8.311 -8.309:WARNING: ORBITAL: 5P -6.497 -6.495:WARNING: ORBITAL: 4F -10.940 -10.939 :WARNING: 15.406 La CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4D* -7.724 -7.721:WARNING: ORBITAL: 4D -7.505 -7.503 :WARNING: 14.061 Bi CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 5P* -8.311 -8.309:WARNING: ORBITAL: 5P -6.497 -6.495:WARNING: ORBITAL: 4F -10.940 -10.939 :WARNING: 15.406 La CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4D* -7.724 -7.721:WARNING: ORBITAL: 4D -7.505 -7.503 :WARNING: 15.406 La CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4D* -7.724 -7.721:WARNING: ORBITAL: 4D -7.505 -7.503LSTART ENDS1.427u 0.027s 0:10.38 13.8% 0+0k 0+7240io 0pf+0wWARNING: 14.061 Bi CORE electrons leak out of MT-sphere WARNING: 14.061 Bi CORE electrons leak out of MT-sphere WARNING: 14.061 Bi CORE electrons leak out of MT-sphere WARNING: 15.406 La CORE electrons leak out of MT-sphere WARNING: 14.061 Bi CORE electrons leak out of MT-sphere WARNING: 15.406 La CORE electrons leak out of MT-sphere WARNING: 15.406 La CORE electrons leak out of MT-sphere check La1Bi1S3.outputst how much core charge leaks out if you continue, file .lcore will be created and the scf-cycle will be run with core-density superposition alternatively you can rerun lstart with a smaller ECORE Thanks in advanceRegardssikander ___ 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] please help!
Hi Dear all. I did experimental research and simulation of solid materials: FeNi, FeNiCo, AIn2P2 (A = Ca, Sr, Ba). now I want use Wien2k to calculate the structural , elastic, electronic and optical properties of some recently developed solid materials. i downlaoded the latest version of wien2k. please coud i use it, is everyone can use the 2000th license of WIEN2k? and how coud i find the 2000th license? ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___ 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 during optimization of spinel compound CoFe2O4
Hi.I think this is due to the following factors: - set RMT reduction to -1% and mixing factor to 0.1 my greetings ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Mardi 22 mars 2016 8h47, GM RAI <gm...@gcu.edu.pk> a écrit : Dear all we are facing the following trouble while optimization of spinel compound. ERROR status in OPT_vol__-2.0 > stop error LAPW1 END LAPW1 END LAPW0 END PS: We have did this calculation for -5 0 5 as well but found the same error Kindly guide to overcome this problem. Best wishes -- Dr. G. Murtaza ___ 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
