<div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div><div><div><div><div>Dear Prof. Peter and Marks,<br><br></div>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"<br><br></div>SCF completer 131 cycles (too much) and in 132 it stopped with error: ** LAPW1 crashed!<br>1.198u 21.458s 2:11:35.14 0.2% 0+0k 0+2720io 0pf+0w<br>error: command $lapw1para -up uplapw1.def failed<br><br>> stop error<br><br></div>Detailed analysis is here (for more information, how ENE, FOR and FER conversing is sending in another email):<br><br></div></div><div>I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it is also not helpful.</div><div><br></div><div>Could you please guide me how to get converge this? <br><br></div><br><div><div><div><br clear="all"><div><div><div><div><div><div class="m_-1138763119702733614gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">:RANK : ACTIVE 8.98/12 = 74.80 %<br>:DIRM : MEMORY 12/8 RESCALE 236.61 RED 0.56 PRED 0.37 NEXT 0.42 BETA 0.62<br>:DIRP : |MSR1|= 2.157E-01 |PRATT|= 2.763E+00 ANGLE= 74.4 DEGREES<br>:DIRQ : |MSR1|= 4.590E-01 |PRATT|= 3.681E+00 ANGLE= 68.4 DEGREES<br>:DIRT : |MSR1|= 5.072E-01 |PRATT|= 4.602E+00 ANGLE= 70.4 DEGREES<br>:ENE : ********** TOTAL ENERGY IN Ry = -147386.21009523<br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6534085348<br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6534085348<br>:DIS : CHARGE DISTANCE ( 0.364147 for atom 3 spin 1) 0.078844<br>:PLANE: INTERSTITIAL TOTAL 9.34144 RMS 1.177E+00 , 1.993E-01 %<br>:CHARG: CLM CHARGE /ATOM 47.65498 RMS 3.683E+00 , 4.052E-01 %<br>:RANK : ACTIVE 9.19/12 = 76.61 %<br>:DIRM : MEMORY 12/8 RESCALE 234.80 RED 0.79 PRED 0.42 NEXT 0.42 BETA 0.63<br>:DIRP : |MSR1|= 5.192E-01 |PRATT|= 2.186E+00 ANGLE= 80.3 DEGREES<br>:DIRQ : |MSR1|= 1.169E+00 |PRATT|= 2.897E+00 ANGLE= 76.1 DEGREES<br>:DIRT : |MSR1|= 1.279E+00 |PRATT|= 3.629E+00 ANGLE= 77.5 DEGREES<br>:ENE : ********** TOTAL ENERGY IN Ry = -147386.20914860<br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6532593401<br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6532593401<br>:DIS : CHARGE DISTANCE ( 0.154233 for atom 3 spin 1) 0.039416<br>:PLANE: INTERSTITIAL TOTAL 9.34150 RMS 6.201E-01 , 1.050E-01 %<br>:CHARG: CLM CHARGE /ATOM 47.65532 RMS 1.790E+00 , 1.970E-01 %<br>:RANK : ACTIVE 8.85/11 = 80.41 %<br>:DIRM : MEMORY 11/8 RESCALE 234.63 RED 0.50 PRED 0.42 NEXT 0.41 BETA 0.81<br>:DIRP : |MSR1|= 2.604E-01 |PRATT|= 1.151E+00 ANGLE= 74.5 DEGREES<br>:DIRQ : |MSR1|= 5.870E-01 |PRATT|= 1.408E+00 ANGLE= 69.5 DEGREES<br>:DIRT : |MSR1|= 6.422E-01 |PRATT|= 1.819E+00 ANGLE= 71.6 DEGREES<br>:ENE : ********** TOTAL ENERGY IN Ry = -147386.20864545<br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6528776337<br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6528776337<br>:DIS : CHARGE DISTANCE ( 0.141896 for atom 3 spin 1) 0.029867<br>:PLANE: INTERSTITIAL TOTAL 9.34158 RMS 5.138E-01 , 8.698E-02 %<br>:CHARG: CLM CHARGE /ATOM 47.65567 RMS 1.764E+00 , 1.942E-01 %<br>:RANK : ACTIVE 8.88/10 = 88.78 %<br>:DIRM : MEMORY 10/8 RESCALE 208.68 RED 0.93 PRED 0.41 NEXT 0.44 BETA 0.91<br>:DIRP : |MSR1|= 2.123E-01 |PRATT|= 8.478E-01 ANGLE= 72.7 DEGREES<br>:DIRQ : |MSR1|= 4.893E-01 |PRATT|= 1.388E+00 ANGLE= 73.6 DEGREES<br>:DIRT : |MSR1|= 5.334E-01 |PRATT|= 1.626E+00 ANGLE= 73.6 DEGREES<br>:ENE : ********** TOTAL ENERGY IN Ry = -147386.20850722<br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6506695124<br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6506695124<br>:DIS : CHARGE DISTANCE ( 0.232378 for atom 2 spin 1) 0.059046<br>:PLANE: INTERSTITIAL TOTAL 9.34150 RMS 7.835E-01 , 1.327E-01 %<br>:CHARG: CLM CHARGE /ATOM 47.65520 RMS 2.469E+00 , 2.717E-01 %<br>:RANK : ACTIVE 8.62/10 = 86.20 %<br>:DIRM : MEMORY 10/8 RESCALE 205.64 RED 1.43 PRED 0.44 NEXT 0.32 <br>:DIRP : |MSR1|= 1.965E-01 |PRATT|= 1.274E+00 ANGLE= 82.3 DEGREES<br>:DIRQ : |MSR1|= 4.560E-01 |PRATT|= 1.943E+00 ANGLE= 79.2 DEGREES<br>:DIRT : |MSR1|= 4.965E-01 |PRATT|= 2.323E+00 ANGLE= 80.0 DEGREES<br>:ENE : ********** TOTAL ENERGY IN Ry = -147386.20938801<br></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div>Regards<span class="HOEnZb"><font color="#888888"><br>Bhamu</font></span></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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