[Wien] incorrect DOS

Hi Manish, I think there is no problem with your DOS of HfO2. The band near -10 eV should be the band corresponding to f-states. Most of published data about HfO2 are obtained from pseudo-potential calculations in which fully filled f-states are treated as core states. I think this is actually

[Wien] lapwso error

Dear Wien2k users and developlers, I'm using Wien2k_07 and I was trying to run the scf calculations with SO correction on PbTe which belongs to 225 space group, I set the RMt*kmax to be 10.0, 4000 k point shifted mesh. When I specify the two inputs for SO, I didn't change anything. And as shown be

[Wien] NaCl Phonon calculations

Dear Wien2k users I am trying to do phonon calculations for NaCl because this system is already studied and after this apply this method to something more complicated, I generate the case.d45 with PHONON for a 2X2X2 supercell, then I transfer this file to Wien 2k and calculate the forces, but when

[Wien] Undefined references when compiling WIEN2k_08.1 with mkl 10 / Error is gone

Dear Lyudmila, Dear Florent, Dear Gerhard, thank you very much for the suggestions. The options suggested by Lyudmila 'R_LIBS: -Bstatic -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread' eliminated the error message. Thank you all for the help. Best regards, Oleg

[Wien] Lapw1 error

Hello Wien2k User. I have found solution to my problem. I installed mkl 9.0. Thx for Peter Blaha for tip. D.Vingurt -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080221/98632443/attachment.html

[Wien] why some k-points are not treated by irrep?

I expect that you have a non-symmorphic spacegroup (this is one where in addition to rotations you also have some combinations with translations as symmetry operations. In this case the extra symmetry at the BZ boundary cannot be handled by the present irrep. katrusiat schrieb: > Dear All, > W

[Wien] why some k-points are not treated by irrep?

Dear All, When I execute 'irrep' program and after that calculate band-structure along certain directions in k-space with 'spaghetti', 'spaghetti' ignores k-points along some directions in k-space giving a massage that 'this or that point not treated with irrep'. I would like to know why this h

[Wien] Undefined references when compiling WIEN2k_08.1 with mkl 10

Check the MKL manual to find that you have to use different options in version 10 compared to version 9 Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel [rubel at Physik.U

[Wien] incorrect DOS

: totalDOS.txt Url: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080221/2ca1fbc6/totalDOS.txt

[Wien] Undefined references when compiling WIEN2k_08.1 with mkl 10

Wednesday 20 February 2008 19:23 Oleg Rubel > R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_em64t -lguide -lvml > -pthread > /opt/intel/mkl/10/lib/em64t/libmkl_lapack.so: undefined reference to > `mkl_serv_load_fun' Try R_LIBS: -Bstatic -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread P

[Wien] atoms lose and dstart failed in a large unit cell

I have done a full structural relaxation for 1106 atoms (BN/Rh(111) nanomesh) on a 64-node Xeon cluster with infiniband. For such big calculations you have to "optimize" your calculational parameters. Using the default RMT=2.0 and RKMAX=7 will not allow you to do such things. One should determi