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 https://www.mail-archive.com/wien@zeus.th

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 Chaurasiy

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: Hall

Re: [Wien] mixer error with gfortran

2017-10-04 Thread Gavin Abo
It looks like you are using WIEN2k 14.2.  Do you have the mixer write patch applied: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13760.html There might have been other bugs too [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].  Have you tried a new WIEN2k version?

[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 (...)/case.vecto

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 http://www.numis.northwestern.ed

[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 pol