Re: [Wien] basic-question-about-PORT-mini

2016-02-17 Thread ‪Amir lot‬ ‪
Dear Prof. Fecher,Thanks for reply.I know FORTRAN as i can write some programs.Yes. it is clear that mini calls haupt subroutine and haupt calls ..But, I would like to know background of them.Why we call this program/subroutine and what this program do. Sincerely,Amir   

[Wien] error in x spaghetti for parallel computing

2016-02-17 Thread Dr. K. C. Bhamu
Dear Wien2k Prof Blaha and Gavin I ran my job on remote server using two nodes (64 cores). Everything went fine till" x lapw2 -p -band -qtl (checked with cat *.error). I inserted :FER into case.insp Then I ran x spaghetti and the following error occured: ERROR IN OPENING UNIT: 7

Re: [Wien] error in x spaghetti for parallel computing

2016-02-17 Thread Dr. K. C. Bhamu
One more thing: When I checked the output file of x lapw2 -band then I got the following massage: running lapw2 in parallel mode calculating QTL's from parallel vectors ssh: connect to host nid01520 port: Connection refused^M lines are repeatitativelly written here for around 50times for

Re: [Wien] error in x spaghetti for parallel computing

2016-02-17 Thread Peter Blaha
When you do a parallel calculation you have to add-p to spaghetti x spaghetti -p - I guess the problem for lapw2 occurred when you resubmitted another batch job (without x lapw1 -p -band). This is clear, because only the lapw1 step creates suitable .machine*

Re: [Wien] error in x spaghetti for parallel computing

2016-02-17 Thread Dr. K. C. Bhamu
Dear Prof blaha and all my problem is now resolved. Thanks *Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9975238952* On Wed, Feb 17, 2016 at 1:45 PM, Dr. K. C. Bhamu

Re: [Wien] Initialization with spin-orbit

2016-02-17 Thread Peter Blaha
Sorry, it took some time to find time for debugging. symmetso.f had a couple of accuracy issues whach made it working for the unrelaxed structure (because there some positions are exactly 0.0 or 0.5), while in the relaxed structure they are very slightly modified. Anyway, the fix is simple

[Wien] BerryPI update

2016-02-17 Thread Oleg Rubel
Dear wien2k Users, I just discovered a bug in BerryPI that could affect calculations of the ionic charge and ionic polarization. The symptoms are appearance of a wrong valence charge in the table of ionic polarization. CALCULATION OF IONIC POLARIZATION

[Wien] range of Coulomb and XC potentials

2016-02-17 Thread Majid Yazdani
Dear Wien2k authors and users I’m interested to calculate total, Coulomb, and XC potential using wien2k code. I performed the scf calculations using B3PW91 with alpha=0.2 using following command: runsp_lapw -p -so -eece -in1ef -i 900 -cc 0.1 Then I used lapw5 to calculate the potentials

Re: [Wien] range of Coulomb and XC potentials

2016-02-17 Thread Peter Blaha
Your procedure is fine, at least for semilocal potentials (LDA, GGA). V-coul is much larger near the atomic cores, but far from the nucleii in the interstitial region Vxc and Vcoul have the same order of magnitude. Only one word of warning: For a hybid-functional like B3PW91, there is an