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<div class="moz-cite-prefix">Are you using an old Wien2k version?<br>
<br>
Using Wien2k version 13.1 and your struct file, I tried:<br>
<br>
init_lapw -b -sp -ecut -9 -numk 100<br>
runsp_lapw<br>
<br>
The calculation seems to run fine without the error that you
reported.<br>
<br>
On 11/14/2013 5:51 AM, Vivek Jain wrote:<br>
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cite="mid:CA+32nQ8VX1_t2E6RQot2b258tP42ouv58285SfQ_8R=GdjNHGQ@mail.gmail.com"
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<div>Dear All WIEN2k Users,<br>
<br>
<br>
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i am using WIEN2k code for study of Heusler alloys Fe2MnSi on
GaAs (100) substate. i attache case.struct & case.klist
file. i give 100 k-mesh points which gives 9 k-point. following
error occured in LAPW2 after 3 cycle of SCF calculation. is
k-point sufficient for this structure. RMT reduced by 3% and
RMT*Kmax is 7.00.<br>
<br>
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<div>Error in LAPW2<br>
'FERMI' - EFERMI OUT OF ENERGY RANGE<br>
'FERMI' - STOP IN EFI<br>
'FERMI' - ENERGY OF LOWER BOUND :
0.69642 <br>
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND :
202.65201 <br>
'FERMI' - ENERGY OF UPPER BOUND :
0.69642 <br>
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND :
202.67979 <br>
'FERMI' - ADD
201.66667
<br>
'FERMI' - SOS
0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
<br>
'FERMI' - NOS
**************************************************
<br>
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-- <br>
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<div style="text-align:left">Warm Regards,<br>
Vivek Kumar Jain<br>
</div>
<div style="text-align:left">Department of Physics<br>
MLSU Udaipur<br>
</div>
<div style="text-align:left">08824670200</div>
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