[Wien] Spin orbit coupling problem

[Peter Blaha]

SO and spin-polarization may change symmetry and equivalent atoms,....

Have you updated your case.ineece file ?

The recommended way (always with "save_lapw" in between):

runsp
initso
runsp -so
runsp -so -eece

Aaron schrieb:
> Dear wien2k developers and users:
> 
>    There is an error in my spin-orbit coupling calculation and I can't 
> fix it even after I read the wien2k FAQ. So I post this mail in forum 
> and hope someone give me some advices.
>    I followed these steps in my calculation:
> 1, usual scf with hybrid (-eece)
> 2, initso in w2web with settings listed below:
> ******************************
> WFFIL
> 4  1  0                      llmax,ipr,kpot
> -10.0000   1.50000           emin,emax (output energy window)
>    0.  0.  1.                 direction of magnetization (lattice vectors)
> ******************************
> 3, run wien2k with command:
> runsp_lapw -so -eece -it0 -p -i 100 -ec 0.000001 -NI
>     Then errors occur after lapw0 finished, with message:
> ******************************************
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Sun Apr 12 18:54:28 CST 2009
> **  check ERROR FILES!
> 'SELECT' - no energy limits found for L= 1
> 'SELECT' - E-bottom   -1.03000   E-top -200.00000
> ......
> ******************************************
>     I have checked with all uplapw1_*.error files. They all include the 
> lines:
> 'SELECT' - no energy limits found for L= 1
> 'SELECT' - E-bottom   -1.03000   E-top -200.00000
>     I found two explanations in FAQ. One says "Usually in such cases the 
> mixing factor in MIXER was too large and too large charge fluctuations 
> occured (You may see this using 'grep :DIS case.scf' or 'grep :NTOxx 
> case.scf')". I checked with my DIS in case.scf and found these:
> ......
> DIS  :  CHARGE DISTANCE       ( 0.0000009 for atom    2 spin 2)     
>  0.0000011
> ......
> DIS  :  CHARGE DISTANCE       ( 2.7457405 for atom    2 spin 2)     
>  2.7081582
> ......
>     Is this the phenomenon of too large charge fluctuations?
>     Another explanation contribute the problem to that EF got quite 
> large. I found the highest EF result of "grep :FER case.scf" in my 
> calculation is 1.09. But I don't know if it is too large for the default 
> E-parameters (0.30 Ry).
>     I have tried changing E-parameters in case.in1 to 0.50 Ry and the 
> mixing factor in case.inm to 0.1, and do the calculation again. But the 
> error kept showing up.
>     Could anyone give me some suggestions? Thanks in advance.
> 
> Best regards,
> Aaron
> 
> 
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