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<p>Hi,</p>
<p>Try to make the transition from WC to mBJ smoother by using PRATT in case.inm with a small mixing factor like 0.10. Use also 0.10 in case.inm_vresp. Start the mBJ calculation with the files case.clmsum, case.vrespsum and case.r2v from WC. Supposing that
it works, the SCF convergence will be very slow.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peeyush Kumar Kamlesh <peeyush.physik.rku@gmail.com><br>
<b>Sent:</b> Monday, August 17, 2020 6:43 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] Error in Parallel LAPW1 during mBJ calculations</font>
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<div>Dear Users,</div>
<div>Greetings!</div>
<div>I am using WIEN2k_19.1. I have successfully completed scf calculations using WC-GGA potential functional. But when I Use to do the same by employing mBJ, then I get following error in lapw1 of the 3rd scf cycle:</div>
<div>---------------------------------</div>
<div>** LAPW1 STOPPED at Mon Aug 17 21:36:46 IST 2020<br>
** check ERROR FILES!<br>
Cholesky INFO = 1<br>
'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br>
Cholesky INFO = 1<br>
'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br>
Cholesky INFO = 1<br>
'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br>
Cholesky INFO = 1<br>
'SECLR4' - POTRF (Scalapack/LAPACK) failed.</div>
<div>-------------------------------------------------</div>
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<div>case.in1 file is as follows:</div>
<div>-------------------------------------------------------<br>
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<div>WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)<br>
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
0 0.30 0.0000 CONT 1<br>
0 -2.05 0.0010 CONT 1<br>
1 0.30 0.0000 CONT 1<br>
1 -0.86 0.0010 CONT 1<br>
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
2 0.30 0.0010 CONT 1<br>
0 0.30 0.0000 CONT 1<br>
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
2 0.30 0.0000 CONT 1<br>
2 -1.53 0.0010 CONT 1<br>
0 0.30 0.0000 CONT 1<br>
0 -0.72 0.0010 CONT 1<br>
1 0.30 0.0000 CONT 1<br>
K-VECTORS FROM UNIT:4 -9.0 1.5 38 emin / de (emax=Ef+de) / nband #red</div>
<div>----------------------------------------</div>
<div>Although I have successfully completed mBJ calculations of the other materials of the same group. But in this I am getting error msg again and again. I have also tried it for different values of RKmax ranging from 5-7. But the result is the same. Kindly
tell me the solution.</div>
<div>Thanks and Regards<br>
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