Re: [Wien] To install WIEN2k

2018-03-12 Thread Thahirunnisa SR
Dear Sir, Thank you very much for your suggestions sir and definitely, i will follow accordingly and get success. On Sun, Mar 11, 2018 at 5:29 AM, Gavin Abo wrote: > Below steps on a WIEN2k install (using gfortran/cc, Ubuntu, OpenBLAS): > > ubuntu@ubuntu:~$ lsb_release -a > No LSB modules are a

[Wien] SO in 3d and 4f elements

2018-03-12 Thread delamora
Dear WIEN2k community, I know that spin-orbit coupling in 4d and 5d is important, but how important is SOC for 3d and 4f elements? Yours Pablo de la Mora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/li

[Wien] Error in Commandline: x lapw1 -band

2018-03-12 Thread Lalit Mohan
During execution of band structure task at command x lapw1 -band i am getting following message Commandline: *x lapw1 -band * Program input is: *""* At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c') Fortran runtime error: End of file 0.003u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0

Re: [Wien] Error in Commandline: x lapw1 -band

2018-03-12 Thread Gavin Abo
That w2web error with gfortran is due to bugs in the band.pl and scf.pl files.  You need to apply the fixed files given in the mailing list archive [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-July/026651.html , https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.ht

Re: [Wien] SO in 3d and 4f elements

2018-03-12 Thread Xavier Rocquefelte
Dear Pablo It really depends on the property you are considering: 1. In terms of chemical bond, the effect of SO on 3d and 4f elements will be negligeable. 2. In terms of spectroscopy it can be significant if you have access to d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar for