<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thanks a lot Sir Xavier,</span></div><div><br><span></span></div><div><span>but i mentioned before that i am doing <span style="font-weight: bold;">non spin polarized</span> calculation so why i include spin orbit interaction. why it gives this option although i did non-spin polarized calculation.</span></div><div><br><span></span></div><div><span>Please guide me in this regard because this error not has any sense.</span></div><div><br><span></span></div><div><span>Best Regards</span></div><div><span>Arqum hashmi</span></div><div><br></div> <div style="font-family: times new roman, 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;">From:</span></b>
Rocquefelte <Xavier.Rocquefelte@cnrs-imn.fr><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, April 9, 2012 10:45 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] Fw: plz help required<br> </font> </div> <br>
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The error message indicates that you should include one more option
to your LAPW2 calculation (-so). It seems that you did a spin-orbit
calculation before. <br>
Thus the correct command should be (at least):<br>
<br>
x lapw2 -qtl -c -p -so <br>
<br>
And if you did a spin polarized calculation, you should also include
(-up) and then (-dn):<br>
<br>
x lapw2 -qtl -c -p -so -up<br>
x lapw2 -qtl -c -p -so -dn<br>
<br>
A way to solve the problem yourself is to look at the origin of the
missing file "GBG-2.energyso_1".<br>
In the userguide, at page 36, a table provides all the input and
output files of the routines used in WIEN2k. <br>
It appears in this table that case.energyso is created by LAPWSO and
case.energy is used by LAPW2. <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
On 04/09/2012 10:09 AM, arqum hashmi wrote:
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<div><span></span></div>
<div style="font-family:times new roman, new york, times, serif;font-size:12pt;">
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<div style="color:rgb(0, 0, 0);
background-color:rgb(255, 255, 255);font-family:times new roman, new york, times, serif;font-size:12pt;">
<div>Dear wien 2k users ,</div>
<div><br>
</div>
<div>i am doing non spin polarized calculation and i
want to calculate partial charges in DOS. but when i
click in DOS on x lapw2 -qtl -c -p with option
calculate partial charges it gives this error.</div>
<pre style="color:rgb(192, 0, 0);">running LAPW2 in parallel mode
calculating QTL's from parallel vectors
FERMI - Error
0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
<span style="color:rgb(0, 0, 0);">when i saw error files in lapw2.error file, this error message is printed there</span>
Error in LAPW2
'LAPW2' - can't open unit: 30
'LAPW2' - filename: GBG-2.energyso_1</pre>
<div>i don't know how to solve this and why this error
occurred.</div>
<div><br>
</div>
<div>Please guide me how to solve this. i will be very
grateful to you.</div>
<div><br>
</div>
<div>Best Regards</div>
<div>Arqum Hashmi<br>
</div>
</div>
</div>
</div>
<br>
<br>
</div>
</div>
</div>
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