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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:
<blockquote
cite="mid:1333958964.7327.YahooMailNeo@web120601.mail.ne1.yahoo.com"
type="cite">
<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><span></span></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 id="yiv247352233">
<div>
<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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</pre>
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