Re: [Wien] Wien2k installation issues

2015-07-02 Thread Gavin Abo
After you added and saved in .bashrc the line export LC_NUMERIC=en_US did you reload .bashrc in the bash terminal with source ~/.bashrc (or close and open a new bash terminal) If you enter the terminal command: locale Does it return in the output LC_NUMERIC="en_US" Instead of "export LC_NU

Re: [Wien] EFG and MM

2015-07-02 Thread Muhammad Sajjad
Yes Tran Thank you for valuable suggestions . On Thu, Jul 2, 2015 at 4:40 PM, wrote: > The last value of :EFG001, :EFG002, etc. in case.scf is the one from the > last iteration, thus this is this value that you have to consider. > The EFG is a quantity assigned to a particular nucleus and there

Re: [Wien] EFG and MM

2015-07-02 Thread tran
The last value of :EFG001, :EFG002, etc. in case.scf is the one from the last iteration, thus this is this value that you have to consider. The EFG is a quantity assigned to a particular nucleus and there is no total EFG defined for the unit cell. The EFG can be negative or positive. Maybe you sho

Re: [Wien] EFG and MM

2015-07-02 Thread Muhammad Sajjad
Dear Tran I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V / m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of EFG that is 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged after 25 cycles and for each atom 25 values of EFG printed. Am I r

[Wien] Wien2k installation issues

2015-07-02 Thread Soumya J. Ray
Hi, I am trying to install Wine2k on ubuntu 14.10 (AMD Optetron 64 bit). I followed the installation commands as mentioned in the manual, which came up with an error message while running the command: ./siteconfig_lapw It came with this message: You must change your LOCALE ! The comman

[Wien] charge fluctuation

2015-07-02 Thread Seyyed Amir Abbas Emami
​dear users I am working on Mn2NbAs compound. I set the starting spin configuration u-d-d for Mn, Zr and As respectively. When i run the program the charge fluctuates around 0.02 for more than 1000 iterations and finally do not converge (I stop it). I change all of the initial parameters like

Re: [Wien] EFG and MM

2015-07-02 Thread Muhammad Sajjad
Dear Tran Many thanks for your prompt reply. I have completely understood how to compute MM. About EFG: I guess we can not write total EFG for the whole system, I mean only one value of EFG ? Am I right, as it is a related to every nucleus behavior against external EF? I used the functional WCGGA.