Re: [Wien] Optical properties with SO coupling

2017-10-04 Thread Jaroslav Hamrle
Dear Lokanath, I dont know why you have just two outgoing columns in the case.outputjointup. I always calculate full permittivity tensor from both case.inop and the case.injoint. And it always works fine for me. In the case of the case.inop, calculation of full optical tensor means

[Wien] structure modification

2017-10-04 Thread Alex
Dear Wien2k user, I am sorry if you found my question below not appropriate for here! The technical term "modification" exists in German language and literature, but I was wondering if it also exists in the English literature to be used in something like "structure modification"? I found only

Re: [Wien] mixer error with gfortran

2017-10-04 Thread Laurence Marks
Normally this means that one of the other programs (lapwso, lapw2 etc) crashed. Please check the *.error files & *.dayfile --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi

[Wien] LAPWDM crashed - forrtl: severe (39): error during read, unit 9, file .../.vectorup

2017-10-04 Thread Rui Mario da Silva Costa
Dear WIEN2k users, I am trying to do an AFM GGA+U simulation on GdMnO3, for this I created a supercell to define the up and down spins and every time I run the simulation with U, it crashes in the first cycle with the message "forrtl: severe (39): error during read, unit 9, file

Re: [Wien] Optical properties with SO coupling

2017-10-04 Thread Gavin Abo
Dear Jaro, I thought the spin-polarized SO optic normalization was broken in older versions of WIEN2k and was fixed in 17.1: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html Is it still broken? Kind Regards, Gavin On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:

Re: [Wien] Installation problem

2017-10-04 Thread Gavin Abo
Below in your post, you have: -L../SRC_lib  -lopenblas -llapack Looking at the following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15090.html It looks like you need: -L../SRC_lib -llapack_lapw -L/opt/OpenBLAS/lib -lopenblas On 10/3/2017 3:03 AM, Rajneesh

Re: [Wien] LAPWDM crashed - forrtl: severe (39): error during read, unit 9, file .../.vectorup

2017-10-04 Thread Gavin Abo
Try a different ifort compiler version or a different compiler (such as gfortran).  That error is likely to be caused by a bug in the version of the compiler that you are using: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html

Re: [Wien] Optical properties with SO coupling

2017-10-04 Thread Fecher, Gerhard
I can not reproduce your problem, I always receive ALL columns that I ask for in case.inop (indeed the number of columns in case.injoint should match) did you change your case.inop between the steps you performed and forgot to change the number of choices ? Ciao Gerhard DEEP THOUGHT in D.