[Wien] Gd5Si4 calculations freeze

[Volodymyr Svitlyk]

  Dear Wien2k community,

I have been trying to perform spin-polarized and non-spin-polarized 
calculations for the ferromagnetic Gd5Si4.
No success in either case, calculations freeze. I use WIEN2k_10.1 
(Release 7/6/2010)

For the spin-polarized case I use LDA+U, input values are default:

Gd5Si4_sp.in1

 

WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
   7.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT
   0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  0   -3.43  0.001 STOP 1
  1   -1.67  0.002 CONT 1
  10.30  0.000 CONT 1
  30.30  0.005 CONT 1
  20.30  0.005 CONT 1
   0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  0   -3.43  0.001 STOP 1
  1   -1.67  0.002 CONT 1
  10.30  0.000 CONT 1
  30.30  0.005 CONT 1
  20.30  0.005 CONT 1
   0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  0   -3.43  0.001 STOP 1
  1   -1.67  0.002 CONT 1
  10.30  0.000 CONT 1
  30.30  0.005 CONT 1
  20.30  0.005 CONT 1
   0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  10.30  0.000 CONT 1
   0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  10.30  0.000 CONT 1
   0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  00.30  0.000 CONT 1
  10.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   2.5   853   emin/emax/nband

 


Gd5Si4_sp.in2

 

TOT (TOT,FOR,QTL,EFG,FERMI)
  -12.0 424.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0
TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  
3 3 -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 
2 -5 2  5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  
6 4 -6 4  6 5 -6 5  6 6 -6 6
   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  
3 3 -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 
2 -5 2  5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  
6 4 -6 4  6 5 -6 5  6 6 -6 6
   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  
3 3 -3 3  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 
2 -5 2  5 3 -5 3  5 4 -5 4  5 5 -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  
6 4 -6 4  6 5 -6 5  6 6 -6 6
   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  12.00  GMAX
NOFILEFILE/NOFILE  write recprlist

 


and the custom files:

Gd5Si4_sp.inorb

 

1 3 0 nmod, natorb, ipr
PRATT, 1.0 mixmod, amix
1 1 3 iatom nlorb, lorb
2 1 3 iatom nlorb, lorb
3 1 3 iatom nlorb, lorb
1 nsic
0.44 0.0 U J
0.44 0.0 U J
0.44 0.0 U J

 


Gd5Si4_sp.indm

 

-9.  Emin cutoff energy
  3   number of atoms for which density matrix is 
calculated
  1  1  3  index of 1st atom, number of L's, L1
  2  1  3  dtto for 2nd atom, repeat NATOM times
  3  1  3  dtto for 2nd atom, repeat NATOM times
  0 0   r-index, (l,s)index

 


no spin-orbit coupling was activated. Calculation freeze (stays about 24 
hours) at lapw2,
had to kill the process.

dayfile:

 


lapw2 -up   (13:39:31)lapw1  -dn   -orb (12:29:19) 
 4080.727u 128.440s 1:10:11.36 99.9%0+0k 0+0io 0pf+0w
lapw1  -up   -orb (11:19:58) 4017.419u 

[Wien] optical properties calculations?

[Jian-Xin Zhu]

Dear Peter and Respectful Wien Users,

1/
In the UG, page 147, I notice the following for the optical properties  
calculations 

In cases of non-spinpolarized calculations WITHOUT inversion symmetry  
AND spin-orbit coupling,
one must do some tricks and ?mimick? a spinpolarized calculation:
I cp case.vsp case.vspupLine 1
I cp case.vsp case.vspdnLine 2
I cp case.vectorso case.vectorsoup Line 3
I x lapw2 -fermi -so -c  Line 4
I cp case.weight case.weightup  Line 5
I cp case.weight case.weightdn  Line 6
I x optic -so -up
Line 7
I x joint -up  
Line 8

As I understand, the first sentence is saying that the case is non- 
spin polarized but has no Inversion symmetry and no spin-orbit  
coupling.
Then in this case, how can the file case.vectorso (3rd line of the  
above tricks) is created now that the spin-orbit coupling does not  
exist?
However, from the lines 4 and 7, the -so switch is included, I  
suspect the case has the spin-orbit coupling.

On the other hand, I also read the following paragraph

In order to get the correct matrix elements, the files  
case.vectorso[up|dn] have to be used.
For that purpose the following procedure is recommended:
I run SCF cycle: run[sp] lapw -so
I generate a fine k-mesh for the optics part: x kgen [-so (if  
case.ksym has been
created by symmetso) ]
I change TOT to FERMI in case.in2c
I execute run[sp] lapw -so -s lapw1 -e lcore with this fine k-mesh
I run optic: x opticc -so [-up]
I run joint: x joint [-up]
I run kram: x kram [-up]

It seems the immediately above procedure should also be applicable to  
the non-spin polarized case but with spin-orbit coupling.

I am confused here and very much appreciate a clarification.

2/ Another question:

Does the current OPTICS support the LDA+U?


Thanks,

Jianxin



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