[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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