Re: [Wien] DOS calculation for GGA+U+SO is still incorrect.

There was nothing "wrong" in wien2k_13 for default gga+u+so calculations. As you can see when you look into the "updates" page in www.wien2k.at in wien2k_16 we added the "cross-term" between up and dn spin states (active only with SO) as the default behavior (while one had to activate this by

Re: [Wien] DOS calculation for GGA+U+SO is still incorrect.

Dear Peter, Thank you very much for your help! (Upon your request, I post this to the mailing list.) Your suggestion (when running DOS for +U calculation I have to use x lapw2 -qtl -p -up/dn -orb -so, followed by x tera -up/dn) solved my problem. I have two followup questions. (1) Are

Re: [Wien] LB94

I can reproduce approximately your value. I suppose that the results in this paper are not accurate since they use the tight-binding-LMTO-ASA method. Note that you quote the value from vLB94 and not LB94. If you want to use vLB94, you need to replace beta=0.05d0 by their value in this file

Re: [Wien] hybrids + vdW

Dear Prof. Blaha, thank you very much for this further comment !! have a nice evening F. 2017-05-16 18:00 GMT+02:00 Peter Blaha : > Just to comment further on one point: > > - I guess it is anyway possible to run an SCF mBJ calculation (adding >> simultaneously

[Wien] LB94

Dear Wien2k users, Recently i go through the paper "Better band gaps with asymptotically corrected local exchange potentials " (link: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.93.085204) They used LB94 potential and obtained band gap of Ar 12.76 eV. I done the LB94 calculation using Wien2k

Re: [Wien] Problem with MPI

Dear Professor P. BLAHA I used the following parallel_options file and the problem was solved: setenv TASKSET "no" setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_" 2017-05-16 18:01 GMT+02:00 Wien2k User

Re: [Wien] Problem with MPI

thank you for your answer but is there a problem in my machines files? 1:localhost:8 granularity:1 extrafine:1 2017-05-16 17:40 GMT+02:00 Wien2k User : > Dear wien2k users: > > I always wait for your comments and I also inform you that calculation > with wien2k_14 works

Re: [Wien] hybrids + vdW

Just to comment further on one point: - I guess it is anyway possible to run an SCF mBJ calculation (adding simultaneously the vdW via the D3 method) to further extract the band structure , on a structure that has been indeed PREVIOUSLY relaxed via combining YS-PBE0 (or HSE06) +D3. I guess the

Re: [Wien] Problem with MPI

try to replace 1:localhost:8 by 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost #eight times On Tue, May 16, 2017 at 9:10 PM, Wien2k User wrote: > Dear wien2k users: > > I always wait for your comments and I also inform

Re: [Wien] Problem with MPI

I guess, nobody can guess what went wrong there. On 05/16/2017 05:40 PM, Wien2k User wrote: Dear wien2k users: I always wait for your comments and I also inform you that calculation with wien2k_14 works very well but with wien2k_16 give this error the part LPW1 works well but that of LAPW2

Re: [Wien] Problem with MPI

Dear wien2k users: I always wait for your comments and I also inform you that calculation with wien2k_14 works very well but with wien2k_16 give this error the part LPW1 works well but that of LAPW2 stops with the following error LAPW0 LAPW1 LAPW2 - FERMI; weights written @: Expression Syntax.

Re: [Wien] hybrids + vdW

Dear Dr. Tran, thank you very much for your answer. Fabiana 2017-05-16 16:57 GMT+02:00 : > Hi, > > In WIEN2k the forces are implemented for LDA/GGA and LDA/GGA+D3, but not > for MGGA and hybrid. So, no relaxation of atomic positions > with MGGA and hybrid. > > mBJ

Re: [Wien] hybrids + vdW

Hi, In WIEN2k the forces are implemented for LDA/GGA and LDA/GGA+D3, but not for MGGA and hybrid. So, no relaxation of atomic positions with MGGA and hybrid. mBJ is not a functional derivative such that it is theoretically impossible to define forces which have a physical meaning. If the only

[Wien] hybrids + vdW

Dear Wien2k developers I have some simple questions before I start some new calculations: - is it possible to relax a structure with YS-PBE0 or HSE06, adding also simultaneously van der Waals corrections via the Grimme D3 method ? - if I understand well, one CANNOT relax a structure when

Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

Dear Peter, It's been some time and I need to refresh my memory. The problem with implementing scale Exc was that the straightforward scaling of Exc was not variational with the scaling of vxc; I mean, taking variation of Exc was giving the scaled vxc. at some point I reversed-engineered

Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

It was quite some time ago when I implemented the scaled Vxc. I looked again into the paper by Mazin and I'm not completely sure about his nomenclature about E_xc^P. If I assume that this term is just our (E_x(up)+E_x(dn)) and my "E_c" is his f(chi)*delta epsilon_xc(n), then spin scaling for

Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

Yes and no. Technically I guess you can do it. However, the spin scaling is implemented only in the potential, i.e. the spin-scaling will reduce the spin-polarized Vxc and thus the magnetic moments. But with FSM you increase the EF-shifts, until the moment is what you like. Exc, which you

Re: [Wien] Coult not reproduced results of CoSb3

Dear Sir, Thank you very much for your detailed reply. It is very informative and I got the results what we expected. A comparison for :FER and :GAP (Ry) is below: :FER :GAP option 15 0.5740619683

Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

Hello, I would really appreciate it if somebody could tell me if a fixed spin moment calculation combined with spin scaling is possible in WIEN2k. Best regards, Arthur Niedermayr Original Message Subject: Fixed spin moment calculation combined with spin scaling xc Local Time:

Re: [Wien] Error with NMR calculation

Dear Prof P. BLAHA the problem was resolved Thank you very much 2017-05-16 10:01 GMT+02:00 Peter Blaha : > It seems I have a different find_eferm.F routine with a patch when opening > weight files. > > Please try the attached subroutine (with wien2k_16.1). > > > On

[Wien] Problem with MPI

Dear wien2k users: I started a calculation with *shared* memory machines file 1:localhost:8 (because i have i7 with 8 cores) granularity:1 extrafine:1 the part LPW1 works well but that of LAPW2 stops with the following error LAPW0 LAPW1 LAPW2 - FERMI; weights written @: Expression

Re: [Wien] Error with NMR calculation

It seems I have a different find_eferm.F routine with a patch when opening weight files. Please try the attached subroutine (with wien2k_16.1). On 05/15/2017 11:20 PM, karima Physique wrote: Dear Prof P. Blaha Thank you for your answer I did the calculation again but I had the same error

Re: [Wien] problem-with-non-local-potentials

That's strange. Before executing run_vnonloc_lapw, maybe it help to convert case.inhf from DOS to UNIX with the command dos2unix case.inhf Do it help? Not related: The use of a reduced k-mesh is not active with the Slater/KLI potentials. Furthermore, for the particular case of Ar, a 3x3x3

Re: [Wien] Coult not reproduced results of CoSb3

My earlier remark (probably it appears more than once or in different ways in the mailing list) means that you cannot use the Engel-Vosko (EV) based functional for optimitzation of the crystal structure. If you read the paper of Engel and Vosco, you find that they optimized the exchange part

[Wien] problem-with-non-local-potentials

Dear Wien2k users, I am doing the band gap of Ar (fcc) calculation using Slater Potential and facing lots of problems. I am doing following steps: 1. Generate the structure (going fine). next 2. Initial calculation (going fine). next 3. init_hf_lapw and changing following things: edit