[Wien] got error when use mbj

2014-07-04 Thread Tuan Vu
Hello I make step by step in user's guide about mbj for zns and got error (last command run_lapw -i 80) start (Fri Jul 4 15:03:08 MSK 2014) with lapw0 (40/99 to go) cycle 1 (Fri Jul 4 15:03:08 MSK 2014) (40/99 to go) lapw0 -grr -p (15:03:08) starting parallel lapw0

[Wien] SO+U

2014-07-28 Thread Tuan Vu
Hi WIen2k I want use SO+U . but i dont know what first need do and step after , i can you tell me how i can. and how to plot DOS with SO+U ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] gfortran: error in WIEN2k_13

2014-09-04 Thread Tuan Vu
My system ubuntu 14.04 which ifort and icc and mpif90 (openmpi) i got error touch .parallel make PARALLEL='-DParallel' dstart_mpi \ FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -DFFTW3 -I/usr/local/include '-DParallel'' make[1]: Entering

[Wien] About core-hole calculations for XSPEC:

2015-03-04 Thread Tuan Vu
Dear WIEN2k users I am using WIEN 14.2 version. I have some question, can explain me! 1) I want to calculate XAS S and P of Tl3PS4 compound. Can i remove electrons from 2 atom (S and P) at the same time? Or only can calculate XAS for each case. 2) For XAS need make core-hole in supercell,

[Wien] How to calculate U for 3d-fully filled

2015-06-01 Thread Tuan Vu
Thank Pro. Gavin Abo and Pro. Mehmet Topsakal i just read paper Calculating the effective U in APW methods. NiO // Georg K. H. Madsen and Pavel Novak For NiO , element Ni (3d^6 4s^2) - has 8 d electrons. we can make two calculations. One with 4.5 ↑, 4 ↓ and one with 4.5↑, 3 ↓ constrained

[Wien] How to calculate U for 3d-fully filled

2015-05-27 Thread Tuan Vu
Dear creators! I have come across a difficulty in realization your program. Can you explain, how to calculate the parameter U for the case, when the d-subshell is completely full filled.(example Zn, Ag or 5d Hg, Tl, Pb) I am grateful to you in advance. Yours sincerely, the third year

[Wien] Formula full-potential

2015-12-08 Thread Tuan Vu
// Claudia Ambrosch-Draxl , Jorge O. Sofo // Computer Physics Communications 175 (2006) 1–14.” Kind Regards Tuan Vu PhD Student Rostov-On-Don, Russia. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo

[Wien] Formula full-potential

2015-12-14 Thread Tuan Vu
, Rostov-on-Dou, pl. Gagarin 1, Don State University, the department of "Electrical and Electronics". Kind Regards Doctor of physical and mathematical sciences, Prof. Lavrentyev A.A. and PhD Student Tuan Vu ___ Wien mailing

[Wien] Values magnetic field

2015-12-28 Thread Tuan Vu
= default (0.2), nkpoint = 1000. Sincerely. PhD. Student Tuan Vu ___ 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

[Wien] Formula full-potential

2015-12-29 Thread Tuan Vu
-potential. Rest regards PhD. Student Tuan Vu ___ 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] reference Singh 94

2016-02-01 Thread Tuan Vu
Hi all i just read userguide's in *7.6 LAPWSO (adds spin orbit coupling) but i can't find *reference Singh 94. Please give me link this refence. Best regards Tuan Vu PhD student Don state technical university ___ Wien mailing list Wien

[Wien] Non linear optical susceptibilities

2016-03-03 Thread Tuan Vu
Dear all I want to know WIEN2k can calculate Non linear optical susceptibilities (Second harmonic generation) ? If can, could tell me how i can get it. Kind Regards Tuan Vu PhD. Student in Don State Technical University. ___ Wien mailing list Wien