[Wien] Energy density units in r2v file

2016-02-12 Thread Nikola Novakovic
Hello everybody, just to be sure, which units are used for TAU (and TAUW) in r2v file output from lapw0? According to UG, the units for energy density should be Ryd/bohr^3? Also, does ATU/ANG flag in in5 file in any way change units if r2v file with TAU(-TAUW) data is passed to lapw5 as input in

[Wien] Energy convergence with spin-orbit

2016-02-12 Thread Islam, Md F
Dear Wien2k users, I am trying to do a magnetic impurity calculation on a surface including spin-orbit coupling. I set the energy and charge convergence to 0.1 and 0.001, respectively. The calculation is well converged if magnetization is in-plane but for out of plane magnetization

[Wien] scf2forces

2016-02-12 Thread Rajneesh Chaurasiya
Dear sir, I installed the phonopy package for phonon calculation. I have used the hexagonal ZnO structure for phonon calculation so i make a supercell (2*2*2) and initialize the structure. after initialization it required to find the force on the each atom so used scf2forces but it showing some

Re: [Wien] Energy density units in r2v file

2016-02-12 Thread tran
Hi, Concerning units, it's a mess in WIEN2k. In the file $WIENROOT/SRC_lapw0/vxclm2.f (version 14) I can see that if the keyword VX_TAU is used then the units of tau^{KS} are Hartree/bohr^3. However, with VX_TAU-TAUW, the units of tau^{KS}-tau^{W} are Ryd/bohr^3. I guess that ATU and ANG should

Re: [Wien] Energy density units in r2v file

2016-02-12 Thread tran
One more thing: you should use the options VX_TAU and VX_TAU-TAUW only with PBE clmsum/vrespsum (i.e., post-PBE plotting). Otherwise the plots will be wrong. On Fri, 12 Feb 2016, t...@theochem.tuwien.ac.at wrote: Hi, Concerning units, it's a mess in WIEN2k. In the file

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Laurence Marks
I have only done a few -so calculations, but from the list they seem to lead to problems. A few suggestions: a) Check for user error when you setup the in plane calculation. Have you used the right symmetry reduction? This seems to be the most common issue. b) Check that you are using the

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Islam, Md F
Hi Prof. Marks, Thanks for your comments. The calculation is with single impurity, so there is no issue with FM or AFM alignment. I also chose the magnetization such that symmetry is not broken for in-plane or out-of-plane orientation. This particular calculation is done with Fe

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Laurence Marks
The energy is not always a good measure. Do, for instance if the impurity is atom 1, grep :POM001DN *scf Is this oscillating or slowly changing? Check the other terms I suggested. N.B., remember that you have periodic continuation in the surface plane, so unless you have a large supercell you

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Islam, Md F
I have checked :ORB, :POM, :SPI as you suggested but case.scf doesn't seem to have any of those listed in it (doesn't return anything). I think :ORB works only if the calculation is done with LDA+U but my calculation is without U. Thanks, Fhokrul From:

Re: [Wien] Energy convergence with spin-orbit

2016-02-12 Thread Laurence Marks
Yes. I checked and I am 99% certain that you can add -dm which will then give this information. You may be able to see something similar by doing a grep on :QTL001 (or another number), although that is harder to decipher. I have noticed that with -so swinging the occupation from one d-orbital to

Re: [Wien] scf2forces

2016-02-12 Thread Gavin Abo
I have almost no experience with the Phonopy package, but I did some looking into it. What version of Phonopy are you using? What scf2forces package are you using? I was able to get the same error messages with the package SRC_scf2forces_old_format.tar.gz from the WIEN2k unsupported page [

[Wien] scf2forces

2016-02-12 Thread Rajneesh Chaurasiya
Dear Gavin, I have installed newer version of phonopy package https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download and it required the scf2forces which i get from http://www.wien2k.at/reg_user/unsupported/ but it showing the error, which i have seen

[Wien] Fwd: scf2forces

2016-02-12 Thread Rajneesh Chaurasiya
Dear sir, I installed the phonopy package for phonon calculation. I have used the hexagonal ZnO structure for phonon calculation so i make a supercell (2*2*2) and initialize the structure. after initialization it required to find the force on the each atom so used scf2forces but it showing some