[Wien] Finally the report about optimizing the structure with MSR1a and mBJ

, not lapw). If you want, I can send you the files generated during the optimization. All the best, Luis PS: some atoms where fixed through case.inM 2012/8/30 Luis Carlos Ogando Dacal ogando at ieav.cta.br: Dear Prof. Blaha, Marks and WIEN2k community, I will try

[Wien] Finally the report about optimizing the structure with MSR1a and mBJ

is not whether MSR1a works with mBJ (it does), rather whether the atom positions are better in some sense. On Tue, Sep 11, 2012 at 8:36 AM, Luis Carlos Ogando Dacal ogando at ieav.cta.br wrote: Dear Prof. Blaha, Marks and WIEN2k community, I finally tried the structure optimization using MSR1a

[Wien] Finally the report about optimizing the structure with MSR1a and mBJ

of the generated files, just ask me . All the best, Luis 2012/9/11 Luis Carlos Ogando Dacal ogando at ieav.cta.br: Dear Prof. Marks, Thank you for the comments. As I said before, I took the convergence criteria from literature (pseudopotential, not lapw) and as they worked

[Wien] Problems in the 1st step of the SCF cycle of mBj

Dear Wien2k users and developers, I would like to report the same problem sent to the list by Dr. Eitel Peltzer. I am running WIEN2k_12.1 on a DELL Precision workstation with two QuadCore Xeon processors and Debian Linux. It was compiled using ifort 2011.3.174, icc and MKL. The compilation

[Wien] Problems in the 1st step of the SCF cycle of mBj

repository is also given. On 8/23/2012 8:06 AM, Luis Carlos Ogando Dacal wrote: Dear Wien2k users and developers, I would like to report the same problem sent to the list by Dr. Eitel Peltzer. I am running WIEN2k_12.1 on a DELL Precision workstation with two QuadCore Xeon processors

[Wien] Problems in convergence due to application of mBj potential

Dear Prof. Laurence Marks (and WIEN2k users), I would like to report my recent experience in using MSR1a with mBJ. I have a semiconductor system composed by In and P atoms that I relaxed using PBE. After that, I tried the mBJ SCF cycle using PRATT as recommended in section 4.5.9 of the WIEN

[Wien] Problems in convergence due to application of mBj potential

, then the ones which are not fixed will move. While some people argue that this is OK, I have reservations. If you fix all the atoms in case.inM then MSR1a will crash on you -- you have to use MSR1 (or MSEC3). All the best, Luis On Wed, Aug 29, 2012 at 7:50 AM, Luis Carlos

[Wien] Problems in convergence due to application of mBj potential

for MSR1a more stable). Am 29.08.2012 19:03, schrieb Luis Carlos Ogando Dacal: Dear Prof. Laurence Marks, Let me answer you using your previous message. First, a reminder. Using MSR1a with mBJ is a computational experiment. It may not give reasonable results, or it might -- I do not know

[Wien] Problems in convergence due to application of mBj potential

(or PRATT and later on MSR1), and then remove case.in0_grr (this will fix the value of c in mBJ and make things for MSR1a more stable). Am 29.08.2012 19:03, schrieb Luis Carlos Ogando Dacal: Dear Prof. Laurence Marks, Let me answer you using your previous message. First, a reminder