<div dir="ltr"><div><div><div><div><div>Dear Prof. Marks,<br><br></div>Thanks for nice suggestions.<br></div>I made a new structure file and will follow your advice.<br><br></div>I was looking for -fc with DFT+U and here: <a href="https://www.numis.northwestern.edu/Research/Articles/2008/LDA+U_Forces.pdf">https://www.numis.northwestern.edu/Research/Articles/2008/LDA+U_Forces.pdf</a><br></div>I found that we can apply forces with DFT+U.<br><br></div>Let you update for any progress.<br><br><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Bhamu</div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Thu, Oct 5, 2017 at 8:50 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Bhamu,<br><div><br></div><div>In most cases like this, the problem is that the physical model is wrong.</div><div><br></div><div>I am not 100% certain, but I very strongly suspect that the issues are related to the valence states of the Pr, Zr and Mn with the Pr being the worst. With the setup you used I am almost certain that the 4f of the Pr is causing problems, and without either -orb or -eece the states will sit at the fermi energy and mess everything up. Straight GGA for 4f is a disaster.</div><div><br></div><div>You also have the problem of what magnetic ordering is relevant.</div><div><br></div><div>I suggest that you first check (look up) the relevant magnetic ordering and 4f of the compound (literature + PrMnO3 calculations) and use either -eece or -orb for the Pr and (perhaps) the Mn. You can then setup the appropriate doped structure with close to the right occupancies/ordering. If it is Zr(III) in the doped compound then you will need -eece or -orb for the Zr.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 5, 2017 at 9:54 AM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear Prof. Peter and Marks,<br>
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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>
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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>
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> stop error<br>
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Detailed analysis is here (for more information, how ENE, FOR and FER conversing is sending in another email):<br>
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<div>I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it is also not helpful.</div>
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<div>Could you please guide me how to get converge this? <br>
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<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>
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Regards<span class="m_1056734829693027232HOEnZb"><font color="#888888"><span class="m_1056734829693027232m_-6974819226792472321HOEnZb"><font color="#888888"><br>
Bhamu</font></span></font></span></div>
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</font></span></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div class="m_1056734829693027232gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><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">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">C<wbr>orrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-<wbr>percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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