Re: [Wien] struct file
There are two other programms to mention Kalvados comes free and handles a lot of file formats including Wien2k, it is able to remove or check the symmetry and to create supercells Crystalmaker comes for little money and also knows Wien2k 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 Gavin Abo [gs...@crimson.ua.edu] Gesendet: Mittwoch, 7. Dezember 2016 03:06 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] struct file There is makestruct (refer to section "5.1.2 Create the master input file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]) and structeditor (refer to section "9.26 structeditor" in the usersguide). There are probably many cif programs out there. For example, Bilbao Crystallographic Server has STRCONVERT [ http://www.cryst.ehu.es/cryst/strconvert.html ]. You could likely create a cif file with such a program, then use cif2struct (refer to section "9.18 cif2struct" in the usersguide). On 12/6/2016 6:27 PM, delamora wrote: Dear WIEN2k community, I have the atomic positions of the atoms in a large cell, how can I make the struct file, is there a program other than "Struct Gen" Cheers Pablo de la Mora ___ 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] struct file
There is makestruct (refer to section "5.1.2 Create the master input file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]) and structeditor (refer to section "9.26 structeditor" in the usersguide). There are probably many cif programs out there. For example, Bilbao Crystallographic Server has STRCONVERT [ http://www.cryst.ehu.es/cryst/strconvert.html ]. You could likely create a cif file with such a program, then use cif2struct (refer to section "9.18 cif2struct" in the usersguide). On 12/6/2016 6:27 PM, delamora wrote: Dear WIEN2k community, I have the atomic positions of the atoms in a large cell, how can I make the struct file, is there a program other than "Struct Gen" Cheers Pablo de la Mora ___ 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] struct file
Dear WIEN2k community, I have the atomic positions of the atoms in a large cell, how can I make the struct file, is there a program other than "Struct Gen" Cheers Pablo de la Mora ___ 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] Ir
Dear WIEN2k community, I calculated the Ir metal; FCC, a=3.839A If I put "SO" or "U" it converges without a problem, runsp -so runsp -orb but if I put "SO" and "U" runsp -so -orb then it stops after lapw2 dn I have defined Ir.struct Ir.inorb Ir.indm Ir.indmc I am curious about this problem, although I am not interested in the results since after runsp -orb the magnetic moment :MMT=0 On the other hand if I put IrO2 (rutile) it runs without a problem What is special for Ir metal to give this problem Cheers Pablo de la Mora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WIEN2k and gfortran
Just out of curiosity... have you done also some tests with ifort/openblas or gfortran/mkl combination? I have done few tests about two years ago with gfortran, ifort, openblas, mkl and also different optimisation flags including some advanced ones such as link time optimizations and I have come to the conclusion that the only thing that really matters are the libraries... eg. the only think you actually need to get the best performance is mkl and the compiler choice is irrelevant. Best regards Pavel "To clarify: in my test gfortran ran 1.3 slower than ifort. / Regards John Rundgren From: Wien on behalf of Peter Blaha Sent: Tuesday, December 6, 2016 12:20 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] WIEN2k and gfortran Thank you very much for the information. I have not used gfortran for long time. Just on question: I did not fully understand the last sentence: > In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current > test got interesting when one of my disks containing ifort crashed. Does it say with gfortran/OpenBlas it takes 2.5h, with ifort/mkl 1.3h ? Or does it mean that the ratio of the two timings is 1.3, i,.e. gfortran runs 1.3 times slower than ifort ? Regards On 12/05/2016 11:54 AM, John Rundgren wrote: > Dear WIEN2k team, > > siteconfig and User's Guide can be updated concerning gfortran and BLAS: > > L Linker Flags: $(FOPT) -I /opt/OpenBLAS/include > -L/opt/OpenBLAS/lib > R R_LIB (LAPACK+BLAS): -lopenblas -lpthread -lgfortran > > OpenBLAS being available from the sites > > www.openblas.net and > https://github.com/xianyi/OpenBLAS/wiki/Installation-Guide > > In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current > test got interesting when one of my disks containing ifort crashed. > > Regards, > John Rundgren > > > > > ___ > 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 > -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem. tuwien.ac.at/index.html ___ 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] WIEN2k and gfortran
To clarify: in my test gfortran ran 1.3 slower than ifort. / Regards John Rundgren From: Wien on behalf of Peter Blaha Sent: Tuesday, December 6, 2016 12:20 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] WIEN2k and gfortran Thank you very much for the information. I have not used gfortran for long time. Just on question: I did not fully understand the last sentence: > In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current > test got interesting when one of my disks containing ifort crashed. Does it say with gfortran/OpenBlas it takes 2.5h, with ifort/mkl 1.3h ? Or does it mean that the ratio of the two timings is 1.3, i,.e. gfortran runs 1.3 times slower than ifort ? Regards On 12/05/2016 11:54 AM, John Rundgren wrote: > Dear WIEN2k team, > > siteconfig and User's Guide can be updated concerning gfortran and BLAS: > > L Linker Flags: $(FOPT) -I /opt/OpenBLAS/include > -L/opt/OpenBLAS/lib > R R_LIB (LAPACK+BLAS): -lopenblas -lpthread -lgfortran > > OpenBLAS being available from the sites > > www.openblas.net and > https://github.com/xianyi/OpenBLAS/wiki/Installation-Guide > > In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current > test got interesting when one of my disks containing ifort crashed. > > Regards, > John Rundgren > > > > > ___ > 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 > -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WIEN2k and gfortran
Thank you very much for the information. I have not used gfortran for long time. Just on question: I did not fully understand the last sentence: > In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current > test got interesting when one of my disks containing ifort crashed. Does it say with gfortran/OpenBlas it takes 2.5h, with ifort/mkl 1.3h ? Or does it mean that the ratio of the two timings is 1.3, i,.e. gfortran runs 1.3 times slower than ifort ? Regards On 12/05/2016 11:54 AM, John Rundgren wrote: Dear WIEN2k team, siteconfig and User's Guide can be updated concerning gfortran and BLAS: L Linker Flags: $(FOPT) -I /opt/OpenBLAS/include -L/opt/OpenBLAS/lib R R_LIB (LAPACK+BLAS): -lopenblas -lpthread -lgfortran OpenBLAS being available from the sites www.openblas.net and https://github.com/xianyi/OpenBLAS/wiki/Installation-Guide In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current test got interesting when one of my disks containing ifort crashed. Regards, John Rundgren ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Tb metal
A few more comments in addition to what L.Marks said: a) In this paper they say: The magnetization is along the b-axis, i.e. (1-100). In WIEN2k we use a different convention, where the hexagonal b axis and the carth. y axis coincides (and not the a and carth. x axis). I thus believe it should be the (010) direction ! b) As mentioned before, with localized 4f (or sometimes 3d) states it is easily possible to obtain several metastable minima as solution of an unbiased scf cycle when using GGA+U. It is therefore important (but not always sufficient) to run a sequence: runsp -so and only afterwards: x lapwdm -so -up/dn runsp -so -orb If you still do not get the desired solution, you can try and manually reoccupy the 4f orbitals in case.dmatup/dn. Presumably, Tb has a full 4f spin-up shell, but only one spin-dn electron. This gives a spin moment of 6, and in order to get an orbital moment of 3, an m=3 state must be occupied in spin-dn. Presumably your spin-dn density matrix with M_orb=1.5 looks quite different. You can then also compare total energies of the different solutions .. On 12/05/2016 07:10 PM, Guo-ping Zhang wrote: Dear Prof. Blaba and Wien2k developers, Thank you very much for your prior help. Recently, I was testing whether Wien2k can compute Tb metal's spin and orbital moments correctly, but unsuccessful. I follow the paper by Dobrich et al. PRB 76, 035123 (2007). The correct spin moment should be around 6 uB and orbital 3 uB, but Wien gave spin moment of 11.72562 uB/2 which is close to 6 uB (which is OK), and the orbital moment of 1.43494 uB (:ORB001), which is too small. My RKmax is 9.52. I include 4f in the valence, (case.in1: 30.30 0.005 CONT 1 ). I also checked my case.inst. It looks also fine. Tb Xe 4 4, 3,3.0 N 4, 3,1.0 N 4,-4,4.0 N 4,-4,0.0 N 5, 2,1.0 N 5, 2,0.0 N 6,-1,1.0 N 6,-1,1.0 N END of input (instgen_lapw) In case.scf the number of electrons (:NOE) is consistently 38. This is also correct. What is even strange is that the results do not change by adding +U option or not. +U results :ORB001: ORBITAL MOMENT: 0.72713 -1.25942 0.0 PROJECTION ON M 1.45428 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 11.65626 U=0 results :ORB001: ORBITAL MOMENT: 0.71746 -1.24270 0.0 PROJECTION ON M 1.43494 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 11.72562 I have attached my structure file in case you want to test it youself. I can not figure out why wien did this all incorrect. Any help is greatly appreciated. Best regards, Guoping ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html