[Wien] Gd5Si4 calculations freeze

Volodymyr Svitlyk svitlyv at mcmaster.ca
Thu Oct 14 20:36:10 CEST 2010


  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= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  0   -3.43      0.001 STOP 1
  1   -1.67      0.002 CONT 1
  1    0.30      0.000 CONT 1
  3    0.30      0.005 CONT 1
  2    0.30      0.005 CONT 1
   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  0   -3.43      0.001 STOP 1
  1   -1.67      0.002 CONT 1
  1    0.30      0.000 CONT 1
  3    0.30      0.005 CONT 1
  2    0.30      0.005 CONT 1
   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  0   -3.43      0.001 STOP 1
  1   -1.67      0.002 CONT 1
  1    0.30      0.000 CONT 1
  3    0.30      0.005 CONT 1
  2    0.30      0.005 CONT 1
   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  1    0.30      0.000 CONT 1
   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  1    0.30      0.000 CONT 1
   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  1    0.30      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 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.000          (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
NOFILE        FILE/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 141.732s 1:09:21.37 
> 99.9%    0+0k 0+0io 0pf+0w
>    lapw0     (11:19:18) 37.722u 2.128s 0:39.88 99.8%    0+0k 0+0io 0pf+0w

     cycle 1     (Wed Oct 13 11:19:18 EDT 2010)     (40/99 to go)

     start     (Wed Oct 13 11:19:18 EDT 2010) with lapw0 (40/99 to go)
******************************************************************************************************** 


I suspect that Gd f-electrons may cause the problem.


******************************************************************************************************** 

******************************************************************************************************** 



For the non-spin-polarized calculations I tried to run regular LDA with 
all the default values, but calculations freeze again.


Then I have tried to remove f-electrons

Gd5Si4.in1 - lowered the energy of the f-electrons to -1 Ry
******************************************************************************************************** 

WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  0   -3.34      0.001 STOP 1
  1   -1.60      0.002 CONT 1
  1    0.30      0.000 CONT 1
  3   -1.00      0.000 CONT 1
  2    0.30      0.005 CONT 1
   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  0   -3.34      0.001 STOP 1
  1   -1.60      0.002 CONT 1
  1    0.30      0.000 CONT 1
  3   -1.00      0.000 CONT 1
  2    0.30      0.005 CONT 1
   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  0   -3.34      0.001 STOP 1
  1   -1.60      0.002 CONT 1
  1    0.30      0.000 CONT 1
  3   -1.00      0.000 CONT 1
  2    0.30      0.005 CONT 1
   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  1    0.30      0.000 CONT 1
   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  1    0.30      0.000 CONT 1
   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0    0.30      0.000 CONT 1
  1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.5   426   emin/emax/nband #red
******************************************************************************************************** 


Gd5Si4.in2 - removed 35 electrons from the total number (5x7 f-electrons)
******************************************************************************************************** 

TOT             (TOT,FOR,QTL,EFG,FERMI)
      -12.0     389.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.000          (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
NOFILE        FILE/NOFILE  write recprlist
******************************************************************************************************** 


Gd5Si4.inc  - made a 0.7 Ry shift
******************************************************************************************************** 

14 0.70  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 1,2               ( N,KAPPA,OCCUP)
3,-2,4               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,6               ( N,KAPPA,OCCUP)
4,-1,2               ( N,KAPPA,OCCUP)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
14 0.70  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 1,2               ( N,KAPPA,OCCUP)
3,-2,4               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,6               ( N,KAPPA,OCCUP)
4,-1,2               ( N,KAPPA,OCCUP)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
14 0.70  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 1,2               ( N,KAPPA,OCCUP)
3,-2,4               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,6               ( N,KAPPA,OCCUP)
4,-1,2               ( N,KAPPA,OCCUP)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
  4 0.70  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
  4 0.70  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
  4 0.70  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
  0
******************************************************************************************************** 


the dayfile:

>    stop error

>    lapw2       (13:23:19)
>    lapw1        (12:25:37) 3352.309u 109.126s 57:42.24 99.9%    0+0k 
> 0+0io 0pf+0w
>    lapw0     (12:24:59) 35.554u 1.732s 0:37.29 99.9%    0+0k 0+0io 0pf+0w

     cycle 1     (Thu Oct  7 12:24:59 EDT 2010)     (40/99 to go)

     start     (Thu Oct  7 12:24:59 EDT 2010) with lapw0 (40/99 to go)



Thank you for your help!
Volodymyr


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