[Wien] new optimization scheme
Dear WIEN developers, I started using the new optimization scheme that is in mixer (MSR1a). In one calculation I had lines :FSUM : Sum of forces Fx,Fy,Fz 0.0 0.0 0.0 (and it worked well) Another calculation has lines like (1): :FSUM : Sum of forces Fx,Fy,Fz 0.0 0.0 -1466.20200 and in addtion some remark just after :RTO lines (2): Note: symmetry trapping I do not know yet whether it works good as the process is going on. Energy is decreasing, but forces still not. What these 1 and 2 mean and aren't they bad? Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru lyu at otf.fti.udmurtia.su http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] DSTART
Tue 31 May 2011 16:35:23 vandao at urisan.tche.br: This coming the error: STOP DSTART - Error 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w Could someone help me Nobody can. Too small information. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru lyu at otf.fti.udmurtia.su http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] A problem in volume otimization with sin orbit interaction
[Wien] GaAs: error SCF!!
09 Nov 2010 20:26:10 Jose Alfredo Camargo Martinez wrote: forrtl: severe (24): end-of-file during read, unit 5, file /home/sork/WIEN2k/GaASI/GaASI.in1 Check GaAs.struct, I'm almost sure it is correct. Dear Jose, It's better to send us your struct and in1 files. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su lyuka17 at mail.ru lyu at otf.pti.udm.ru http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] LAPW2 crashed when running in parallel
01 Nov 2010 02:56:47 Wei Xie wrote: We encountered some problem when running in parallel (K-point, MPI or both)--the calculations crashed at LAPW2. Note we had no problem running it in serial. This is a TiC example running Dear Wei, Isn't the error connected with spin-polarised - spin-UNpolarised cases? TiC is to be calculated unpolarised, as far as I know. 1. stdout (abridged) ... TiC.scf1up_1: No such file or directory. Was lapw1 really successfull? 3. uplapw2.error Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' -filename: TiC.vspup 'LAPW2' - status: old form: formatted It looks like your initialization was done without spin-polarization, but runsp_lapw was run. But in this case lapw1 must also be unsuccessful (?). Best regards, Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su lyuka17 at mail.ru lyu at otf.pti.udm.ru http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] Interstitial N-N pair in GaP supercell
Here is the correct structure file: Dear Kakha, I'd first make optimization of the cell parameters: the inserted 2 N atoms instead of P should certainly expand the lattice in one direction, and maybe reduce, maybe also expand in the two other directions. So, you'll receive different c and a=b (according to your struct file given). I am sure that after this you'll have a liitle more space for N atoms and further optimization of the atoms position may be possible. If it is not enough, than you should really decrease the Rmt's and, in order to avoid the leakage from core, insert some core levels into the valence basis. 10 Ry which you have mentioned is rather usual as a limit for the separation in such calculations. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su lyuka17 at mail.ru lyu at otf.pti.udm.ru http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] SDW calculation ?
Susanta Mohanta wrote My question is regarding the spin structure for a SDW calculation. The WIENNCM package that is developed by R Laskowski gives a possibility to make an SDW using small unit cell with the help of generalised Bloch theorem. Though, it would be interesting to compare the results from both methods (large supercell with size equal to the SDW length with common WIEN, and the small cell with the SDW of the same commensurate q-vector with NCM). the unit cell need to be extended in a particular direction, equivalent or greater than the wave vector efaan Cottenier wrote Generate a default case.inst, which will have initially these occupations: By the way, from general considerations I am afraid that this method with supercell for pure Cr will give bad convergency; namely, no convergency at all. One would possibly need to fix the position of the node of the wave, somehow. Otherwise, the iteration cycle may jump between equal solutions. Martin Pieper wrote If the SDW is not a linear polarized wave but a helical one (I don't know for Cr) you will, to my knowledge, also be unable to model it exactly using the standard version of Wien2k, which only knows colinear spin structures. WIENNCM makes helical, also. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su lyuka17 at mail.ru lyu at otf.pti.udm.ru http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] How to calculate orbital moment and HFF?
So I did a calculation without SO, then did a calculation with SO (by using initso_lapw) and LAPWDM (manually). Here is the content of my input files: Fe.inso -- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0number of atoms for which SO is switch off; atoms -- I would say that program consider the sixth line here ( 1 -4.97 0.0005) as number of atoms for which SO is switch off, because in line before there is 0 atoms for which RLO is added, so next line (atom number,e-lo,de) should be omitted. In the given file.inso, spin-orbit for first atom is switshed off. So, better to take in this way: -- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 0 0 0 0 0number of atoms for which SO is switch off; atoms Or I am mistaking? Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru, lyuka17 at mail.ru http://fti.udm.ru/content/view/25/103/lang,english/
