Re: [Wien] symmetso failed
No, there is no fix available for that (and I do not plan this. Please be aware that the magnetic field due to orb corresponds only to a crude on-site approximation for the orbital part). You have to rename the corresponding files and run symmetso. Then rename them back and if necessary fix them manually (only if atomic positions have split due to lower symmetry you need to duplicate them in these files). Am 21.03.2016 um 15:56 schrieb Gregory Sergeev: Dear all, I try to run SO calculation with external magnetic field (orb nmod=3). Error occurs in symmetso when I run initso_lapw. I discovered that this bug is in inorbch, vorbch and indmch (this functions work only for orb nmod=1, I think). If I comment calls of this functions symmetso works without bugs, but **.inorb_so, *.vorb**_so and *.indm_so files are empty. Is there fixof this error? I really appreciate any help you can provide. - Gregory ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] symmetso failed
Dear all, I try to run SO calculation with external magnetic field (orb nmod=3). Error occurs in symmetso when I run initso_lapw. I discovered that this bug is in inorbch, vorbch and indmch (this functions work only for orb nmod=1, I think). If I comment calls of this functions symmetso works without bugs, but *.inorb_so, *.vorb*_so and *.indm_so files are empty. Is there fix of this error? I really appreciate any help you can provide. - Gregory ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] symmetso failed to initialize in Hematite job after running eece
If you had an atom "1" with MULT=2 before, but after initso you have 2 atoms "1" and "2", both with MULT=1, then you have to edit case.vorb* and repeat the block of the first atom a second time, relabeling the atom-numbers properly Am 08.01.2013 17:55, schrieb Francisco Garcia: > Dear Prof. Blaha, > > Thanks for your reply. You said that when the number of inequivalent > atoms/multiplicities change in the course of initializing SO, one has > to adapt case.vorbup/dn and in particular case.ineece manually. While > it is easy to adapt case.ineece manually, it is not quite clear to me > how to adapt case.vorbup/dn manually. Can you kindly expound further? > > Thank you. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] symmetso failed to initialize in Hematite job after running eece
You have done the right thing and removed the call to these subroutines, which work only for LDA+U, but not for EECE. Alternatively (and simpler) would have been, to remove the case.inorb file (as this is rewritten anyway by runeece all the time) and move case.vorbup/dn files temporarily to a different name. Please note, however, that when the number of inequivalent atoms/ multiplicities have changed, you have to adapt case.vorbup/dn and in particular case.ineece manually. On 01/08/2013 10:06 AM, Francisco Garcia wrote: > Dear Prof. Blaha, > > There seems to be a bug in WIEN2k 12 when I try to run an SO > calculation after first running an EECE calculation on Hematite. > Basically this is the problem: > > Step 1>run a usual DFT (non-SO) calculation [runsp_lapw ?i 100 ?ec > 0.1 ?cc 0.0001] > Step 2->continue step 1 with a EECE calculation (25% HYBR) > [runsp_lapw ?i 100 ?ec 0.1 ?cc 0.0001 -eece] > Step 3->initso_lapw with the intent of continuing step 2 with SO > correction [runsp_lapw ?i 100 ?ec 0.1 ?cc 0.0001 ?eece -so] > > The problem is that initso_lapw in step 3 gives an error when symmetso > is called. Apparently, the problem arises from the routines inorbch > and vorbch called in lines 421 and 422 in symso.f in SRC_symmetso. > > inorbch.f reads in case.inorb (unit 31) commencing from lines 17--31. > However, there is a problem reading line 25. Similarly, vorbch.f reads > case.vorbdn (unit 32) and case.vorbup (unit 33) from lines 18-29 but > there is a problem reading line 22. > > It appears that both subroutines try to read U and J (akin to a DFT+U > input) but only U (or perhaps only J) is present in the input file. > Upon commenting out inorbch and vorbch in symso.f (lines 421, 422) > and recompiling, the problem goes away and symmetso runs fine during > the SO initialization but I want to be certain that it this was done > right. > > I was wondering if you could look into the matter and suggest a > potential patch which could be used to temporarily alleviate this > problem. > > Thanks! > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] symmetso failed to initialize in Hematite job after running eece
Dear Prof. Blaha, Thanks for your reply. You said that when the number of inequivalent atoms/multiplicities change in the course of initializing SO, one has to adapt case.vorbup/dn and in particular case.ineece manually. While it is easy to adapt case.ineece manually, it is not quite clear to me how to adapt case.vorbup/dn manually. Can you kindly expound further? Thank you.
[Wien] symmetso failed to initialize in Hematite job after running eece
Dear Prof. Blaha, There seems to be a bug in WIEN2k 12 when I try to run an SO calculation after first running an EECE calculation on Hematite. Basically this is the problem: Step 1>run a usual DFT (non-SO) calculation [runsp_lapw ?i 100 ?ec 0.1 ?cc 0.0001] Step 2->continue step 1 with a EECE calculation (25% HYBR) [runsp_lapw ?i 100 ?ec 0.1 ?cc 0.0001 -eece] Step 3->initso_lapw with the intent of continuing step 2 with SO correction [runsp_lapw ?i 100 ?ec 0.1 ?cc 0.0001 ?eece -so] The problem is that initso_lapw in step 3 gives an error when symmetso is called. Apparently, the problem arises from the routines inorbch and vorbch called in lines 421 and 422 in symso.f in SRC_symmetso. inorbch.f reads in case.inorb (unit 31) commencing from lines 17--31. However, there is a problem reading line 25. Similarly, vorbch.f reads case.vorbdn (unit 32) and case.vorbup (unit 33) from lines 18-29 but there is a problem reading line 22. It appears that both subroutines try to read U and J (akin to a DFT+U input) but only U (or perhaps only J) is present in the input file. Upon commenting out inorbch and vorbch in symso.f (lines 421, 422) and recompiling, the problem goes away and symmetso runs fine during the SO initialization but I want to be certain that it this was done right. I was wondering if you could look into the matter and suggest a potential patch which could be used to temporarily alleviate this problem. Thanks!
