Re: [Wien] Error in mpi+k point parallelization across multiple nodes

You appear to be missing the line setenv WIEN_MPIRUN=... This is setup when you run siteconfig, and provides the information on how mpi is run on your system. N.B., did you setup and compile the mpi code? ___ Professor Laurence Marks Department of Materials Science and

Re: [Wien] Error in mpi+k point parallelization across multiple nodes

Thanks for Prof. Marks' comment. 1. In the previous email, I have missed to copy the line setenv WIEN_MPIRUN /usr/local/mvapich2-icc/bin/mpirun -np _NP_ -hostfile _HOSTS_ _EXEC_ It was in the parallel_option. Sorry about that. 2. I have checked that the running program was lapw1c_mpi. Besides,

Re: [Wien] Error in mpi+k point parallelization across multiple nodes

Unfortunately it is hard to know what is going on. A google search on Error while reading PMI socket. indicates that the message you have means it did not work, and is not specific. Some suggestions: a) Try mpiexec (slightly different arguments). You just edit parallel_options.

Re: [Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level

Respected Prof. Blaha and Gavin Abo sir, I followed your suggestions and problem is resolved. Thanking you again for helping me out. Yours sincerely, Saurabh Samant On Tue, Apr 28, 2015 at 11:57 PM, Gavin Abo gs...@crimson.ua.edu wrote: Remove -orb from the 'x lapw1' steps:

Re: [Wien] U , J and effective U

I think U should stay the same because U is the interaction parameter. The correction to the total DFT energy due to the on-site repulsion is U\sum n_{m\sigma} n_{m'\sigma'}-double counting, if I remember it correctly. So even if we use the same U for both spin channels, the spin-up electron and

Re: [Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level

How did you create the bandstructure plot ? Please describe the sequence of commands. It looks as if you did not plot the spin-orbit splitted bands ? Am 27.04.2015 um 09:49 schrieb saurabh samant: Dear WIEN2k users, I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound. The

Re: [Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level

Respected Peter Blaha Sir, I have plotted the bandstructure in w2web with the following commands: 1. Create fecr2s4ggau.klist band 2. x lapw1 -band -up -orb 3. x lapw1 -band -dn -orb 4. x lapwso -up -orb 5. edit fecr2s4ggau.insp 6. x spaghetti -up -so 7. plot bandstructure Sir, eagerly waiting

[Wien] U , J and effective U

Dear WIEN2k community, I have a discussion with my Professor, John B Goodenough, and I would like to share with you. Is the U or the effective U (U-J) the same for up and down spin? We are working in ruthenates and in some cases they are half metals, so the mobility of

Re: [Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level

Remove -orb from the 'x lapw1' steps: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10757.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09117.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02807.html On 4/28/2015 11:44 AM,

Re: [Wien] a rhombohedral structure

Dear Dr. Marks I attached here case.struct. Thanks From: Laurence Marks l-ma...@northwestern.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, April 28, 2015 7:05 AM Subject: Re: [Wien] a rhombohedral structure What are the rmt's? Attach your

Re: [Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level

On Mon, 2015-04-27 at 13:19 +0530, saurabh samant wrote: Dear WIEN2k users, I have done a spin-polarized GGA+SO+U calculation for an AB2S4 compound. The fermi level at the dosplot is at the top of valence band but in the bandstructureplot the fermi level is at the middle of the valence

Re: [Wien] a rhombohedral structure

Thank you so so much dear Gavin Abo.I got your reply and applied that successfully. The best for you Sincerely yoursHajar 1) Go to: http://www.cryst.ehu.es/cryst/get_wp.html 2) Put 167 in the box and click ITA Settings 3) Click the R-3c :r link 4) In the table, you should see 12c

[Wien] Error in mpi+k point parallelization across multiple nodes

Dear Wien2k community, I am trying to perform calculation on a system of ~100 in-equivalent atoms using mpi+k point parallelization on a cluster. Everything goes fine when the program was run on a single node. However, if I perform the calculation across different nodes, the follow error occurs.

Re: [Wien] Discrepancy between DoS plot and bandstructure plot for position of fermi level

Dear WIEN2k users, I inserted the fermi level for gga+orb+so correctly in case.insp from w2web as follows: Header from fecr2s4ggau.qtlup and possible FERMI energies: ATOM 1: Fe: tot,s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f ATOM 2: Cr: tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ATOM 3: