Re: [Wien] (no subject)

So thank you but I don't understand this solution give me simple ou easy solution if you have another compiler like ifort please pass to me because I have just gfortran it does not work 2016-01-21 7:42 GMT+01:00 Gavin Abo : > I don't have a code fix. > > However, my

Re: [Wien] (no subject)

What almost certainly happened is that there was an earlier error, before the mixer. Do "cat *.error" to find out what failed. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] need help

Resp. Gavin Abo Thanks sir for the reply, I got the point. Regards Sikander On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo wrote: > If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated, > and the experimental conductivity, rho_experimental, you could use the

[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results with different sequence of doing +U and SOC were different, i.e., if you first do +U calculation and then +SOC, the result is different from that of first doing SOC and then +U. Shouldn't that be the

Re: [Wien] need help

This recipe should be taken with caution though. It effectively relies on a single band picture of transport. In reality, relaxation times can (and typically are) different for different bands crossing the Fermi level. The plasma frequencies for individual bands should then be weighted with

Re: [Wien] need help

Resp. Karel Vyborny Thanks sir for the reply, Regards Sikander On Thu, Jan 21, 2016 at 2:16 AM, sikander Azam wrote: > Resp. Gavin Abo > Thanks sir for the reply, I got the point. > Regards > Sikander > > On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo

Re: [Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

In addition to what Fabien was saying: If you are using 14.2 there was a fix for the off-diagonal matrix-elements and when doing LDA+U AND spin-orbit, one should probably change runsp -orb -so to runsp -orb -so -orbdu This is a suggestion from Jan Kunes, personally I have no

[Wien] need help

Dear All How i can obtain the value of tau from my calculated electronic conductivity and from the experimental electronic conductivity. Regards Azam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

With solids containing open d-shell, it is usually possible to stabilize several solutions corresponding to different occupations of the d-orbitals. Which solution one finds, may depends on the electron density used at the beginning of the SCF procedure. A good criteria is to choose the solution

Re: [Wien] need help

If you have the calculated rho/tau from BoltzTraP, (rho/tau)_calculated, and the experimental conductivity, rho_experimental, you could use the equation given in the "How can I calculate the conductivity" in the "1.3 Frequently Asked Question" section of the BoltzTraP UserGuide to estimate

[Wien] Fwd: SPSSM 2016 - July 1st-6th 2016, Nantes, France - Second announcement

Dear WIEN2k users, please find below an annoucement for the SPSSM 2016 conference in Nantes in July. Best regards Florent Message transféré Sujet : SPSSM 2016 - July 1st-6th 2016, Nantes, France - Second announcement Date : Tue, 12 Jan 2016 17:10:08 + De :

Re: [Wien] (no subject)

If the error is really caused by gfortran and not by an "user-error", you can fix it by: cd $WIENROOT/SRC_mixer/ edit mixer.F and replace two "write(22" statements by "write(21". Then recompile: make and cp mixer .. Peter Blaha On 01/21/2016 12:49 PM, said chibani wrote: So

Re: [Wien] Need help ; Calculating effective mass with fold2Bloch

Thanks for bringing this issue up. I made modifications to the MATLAB script that plots the unfolded band structure. It contains now a variable FOLDS = [1 2 3] that represents an arbitrary multiplicity selected when constructing a supercell. The updated script is located at