[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] ghostBand error

2015-05-27 Thread Marzieh Gh
Dear Prof.Blaha * I am running wien version 12 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. * The purpose of my calculations is to get quantity structure and optic. * I am running this case

Re: [Wien] Berry PI

2015-05-27 Thread Oleg Rubel
The ‘init.sh’ script is buggy as some other users reported. Since you already have numpy, I would suggest to edit ‘config.py’ and '.bashrc’ as described in the Manual Installation section: https://github.com/spichardo/BerryPI/wiki/Installation Also, it would be a good idea to update to a new

[Wien] Berry PI

2015-05-27 Thread Parker, David S.
Dear all: I am encountering a problem attempting to install BerryPI on a system using Ubuntu 14.04.2 LTS (GNU/Linux 3.13.0-53-generic x86_64). I am using Berry PI 1.1 and WIEN2K_14 but the problem shows up in trying to use init.sh to set up Numpy. I have installed python2.7 as

Re: [Wien] ghostBand error

2015-05-27 Thread Peter Blaha
The error says it is atom 5 (P) for an s-state at -8 Ry. The in1c file for the 5th atom reads: 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -8.83 0.001 STOP 1 0 -0.73 0.002 CONT 1 00.30 0.000