[Wien] bandstructure calculation

Dear, Prof. Blaha, Thank you for your modification. It works on my Linux box. However, tail -n +2 may be more compatible with other unix variant (like AIX). Best regards, -- Masao Arai NIMS, Japan Thank you very much for your clear analysis of the problem. Since I do not have the Linux

[Wien] bandstructure calculation

Ok. PS: Apparently the plain tail -N and head -N commands work on your Linux box, i.e. the problems are only when +N is used ? Masao ARAI schrieb: Dear, Prof. Blaha, Thank you for your modification. It works on my Linux box. However, tail -n +2 may be more compatible with other

[Wien] Problem in the no. of U(Gx,Gy,Gz) G-vectors

By default, lapw0 uses a very dense FFT-mesh (because of the xc-potential in GGA). This is not necessary for your purpose. Use the ifflim routines to find the necessary FFT-dimensions for your case (see DO 40 loop in lapw0.F and subsequent ifflim calls). They should be (2*Gmax)+1 AND a

[Wien] wien2k, gotoblas and multi threads

Looking on these numbers tells me, that you probably should invest into ifort + mkl. It does not make sense to buy expensive new hardware, but with bad software it runs slower than on a 6 year old PC. Compare your timing with the benchmark page to see what is possible. k-point parallelization: