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
PMZO2_TEMP_02.struct
Description: Binary data
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