[Wien] convergence problem
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Thu Oct 5 16:54:57 CEST 2017
Dear Prof. Peter and Marks,
I am running the attached structure (Zr doped PrMnO3) with default
parameters "--red 3 -vxc 19 -ecut -6.403 shifted mesh of 200 k-points with
-sp"
SCF completer 131 cycles (too much) and in 132 it stopped with error: **
LAPW1 crashed!
1.198u 21.458s 2:11:35.14 0.2% 0+0k 0+2720io 0pf+0w
error: command $lapw1para -up uplapw1.def failed
> stop error
Detailed analysis is here (for more information, how ENE, FOR and FER
conversing is sending in another email):
I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it is
also not helpful.
Could you please guide me how to get converge this?
:RANK : ACTIVE 8.98/12 = 74.80 %
:DIRM : MEMORY 12/8 RESCALE 236.61 RED 0.56 PRED 0.37 NEXT 0.42 BETA
0.62
:DIRP : |MSR1|= 2.157E-01 |PRATT|= 2.763E+00 ANGLE= 74.4 DEGREES
:DIRQ : |MSR1|= 4.590E-01 |PRATT|= 3.681E+00 ANGLE= 68.4 DEGREES
:DIRT : |MSR1|= 5.072E-01 |PRATT|= 4.602E+00 ANGLE= 70.4 DEGREES
:ENE : ********** TOTAL ENERGY IN Ry = -147386.21009523
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6534085348
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6534085348
:DIS : CHARGE DISTANCE ( 0.364147 for atom 3 spin 1)
0.078844
:PLANE: INTERSTITIAL TOTAL 9.34144 RMS 1.177E+00 , 1.993E-01 %
:CHARG: CLM CHARGE /ATOM 47.65498 RMS 3.683E+00 , 4.052E-01 %
:RANK : ACTIVE 9.19/12 = 76.61 %
:DIRM : MEMORY 12/8 RESCALE 234.80 RED 0.79 PRED 0.42 NEXT 0.42 BETA
0.63
:DIRP : |MSR1|= 5.192E-01 |PRATT|= 2.186E+00 ANGLE= 80.3 DEGREES
:DIRQ : |MSR1|= 1.169E+00 |PRATT|= 2.897E+00 ANGLE= 76.1 DEGREES
:DIRT : |MSR1|= 1.279E+00 |PRATT|= 3.629E+00 ANGLE= 77.5 DEGREES
:ENE : ********** TOTAL ENERGY IN Ry = -147386.20914860
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6532593401
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6532593401
:DIS : CHARGE DISTANCE ( 0.154233 for atom 3 spin 1)
0.039416
:PLANE: INTERSTITIAL TOTAL 9.34150 RMS 6.201E-01 , 1.050E-01 %
:CHARG: CLM CHARGE /ATOM 47.65532 RMS 1.790E+00 , 1.970E-01 %
:RANK : ACTIVE 8.85/11 = 80.41 %
:DIRM : MEMORY 11/8 RESCALE 234.63 RED 0.50 PRED 0.42 NEXT 0.41 BETA
0.81
:DIRP : |MSR1|= 2.604E-01 |PRATT|= 1.151E+00 ANGLE= 74.5 DEGREES
:DIRQ : |MSR1|= 5.870E-01 |PRATT|= 1.408E+00 ANGLE= 69.5 DEGREES
:DIRT : |MSR1|= 6.422E-01 |PRATT|= 1.819E+00 ANGLE= 71.6 DEGREES
:ENE : ********** TOTAL ENERGY IN Ry = -147386.20864545
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6528776337
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6528776337
:DIS : CHARGE DISTANCE ( 0.141896 for atom 3 spin 1)
0.029867
:PLANE: INTERSTITIAL TOTAL 9.34158 RMS 5.138E-01 , 8.698E-02 %
:CHARG: CLM CHARGE /ATOM 47.65567 RMS 1.764E+00 , 1.942E-01 %
:RANK : ACTIVE 8.88/10 = 88.78 %
:DIRM : MEMORY 10/8 RESCALE 208.68 RED 0.93 PRED 0.41 NEXT 0.44 BETA
0.91
:DIRP : |MSR1|= 2.123E-01 |PRATT|= 8.478E-01 ANGLE= 72.7 DEGREES
:DIRQ : |MSR1|= 4.893E-01 |PRATT|= 1.388E+00 ANGLE= 73.6 DEGREES
:DIRT : |MSR1|= 5.334E-01 |PRATT|= 1.626E+00 ANGLE= 73.6 DEGREES
:ENE : ********** TOTAL ENERGY IN Ry = -147386.20850722
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6506695124
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6506695124
:DIS : CHARGE DISTANCE ( 0.232378 for atom 2 spin 1)
0.059046
:PLANE: INTERSTITIAL TOTAL 9.34150 RMS 7.835E-01 , 1.327E-01 %
:CHARG: CLM CHARGE /ATOM 47.65520 RMS 2.469E+00 , 2.717E-01 %
:RANK : ACTIVE 8.62/10 = 86.20 %
:DIRM : MEMORY 10/8 RESCALE 205.64 RED 1.43 PRED 0.44 NEXT 0.32
:DIRP : |MSR1|= 1.965E-01 |PRATT|= 1.274E+00 ANGLE= 82.3 DEGREES
:DIRQ : |MSR1|= 4.560E-01 |PRATT|= 1.943E+00 ANGLE= 79.2 DEGREES
:DIRT : |MSR1|= 4.965E-01 |PRATT|= 2.323E+00 ANGLE= 80.0 DEGREES
:ENE : ********** TOTAL ENERGY IN Ry = -147386.20938801
Regards
Bhamu
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