<html><body><div style="color:#000; background-color:#fff; font-family:tahoma, new york, times, serif;font-size:12pt">dear Dr.Blaha<br><div><span>I performed your guidance step by step:</span></div>First I did "restore_lapw" the PBE calculation and run ONE cycle using PBE. Then I switched to mBJ and did one cycle (-i 1). I did NOT get NaNs. <br> grep :DIS in case.scf :<br>:DIS : CHARGE DISTANCE ( 0.1919842 for atom 1 spin 1) 0.1474900<br>:DIS : CHARGE DISTANCE ( 0.1769903 for atom 1 spin 1) 0.1394753<br>Then I changed mixing in case.inm to PRATT with mixing 0.03 and run mbj scf, but SECLR4 - Error appeared after 6 cycles.<br>Is there a key point that I didnot consider?! what is necessary to tell you for helping me?<br>...<br>in cycle
5 ETEST: 1.6890906950000000 CTEST: .6411202<br><font size="2"> LAPW0 END<br> LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br>LAPW2 - FERMI; weighs written<br> LAPW2 END<br> LAPW2 END<br> LAPW2 END<br> LAPW2 END<br> SUMPARA END<br> SUMPARA END<br> CORE END<br> MIXER END<br> MIXER END<br>ec cc and fc_conv 0 1 1<br>in cycle 6 ETEST: 1.8364420500000000 CTEST: .7543255<br> LAPW0 END<br> LAPW0 END<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br>SECLR4 - Error<br> stop error</font><br><div><br></div> <div style="font-family: tahoma,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"><b><span style="font-weight: bold;"></span></b></font><br>
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