Dear Prof. Peter Blaha,<div><br></div><div> Thank you very much for your reply and clarification. I will rerun the calculation again without using any constraints. Thanks once again.</div><div><br></div><div>with best regards,</div>
<div><br><div class="gmail_quote">On Fri, Aug 24, 2012 at 12:59 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I was running force minimization of a 56 atomic cell ( an oxide material) by constraining the coordinates of elements other than oxygen as that is the only variable<br>
parameter (other coordinates are fixed obeying space group symmetry) in wien2k 11.1<br>
<br>
I was using NEW1 minimization method following user guide -- "In case of constraint calculations one should use NEW1"<br>
</blockquote>
<br></div>
You did not read the UG correctly:<br>
a) When positions are fixed by symmetry, this is NOT a constrain at all for the minimizers.<br>
b) The UG says: when using "linear constrains", use NEW1. "Linear constrains are specified in case.constrain<br>
and restrict something like x+y=0.5 or similar.<br>
<br>
About your error: you have not found anything, so how should we find anything ?<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
<br>
Two structure files having different atomic coordinates were already created.<br>
<br>
while when running SCF calculation using the 3rd struct file, SCF was aborted by mentioning the line at the 4th iteration:<br>
<br>
> lapw2 -c -up (15:01:51) Abort<br></div>
3.348u 0.320s 0:01.61 227.3%0+0k 0+20376io 0pf+0w<div class="im"><br>
error: command /home/shamik81/WIEN2k/lapw2c uplapw2.def failed<br>
<br>
> stop error<br>
<br>
Another unusual thing is that the energy and charge convergence in different iterations of this SCF cycle went on as below:<br>
<br>
EC: .000041 CC: .0007728<br>
EC: .00600493 CC. .0028021<br>
EC: .002993535 CC. .0028017<br>
<br>
There was no error file created and I haven't found any error indicated in case.output2 (up/dn) file and case.scf2up file was empty as lapw2 got aborted when it was just started.<br>
<br>
Charge distance in the above SCF cycle went on as following:<br>
<br>
:DIS : CHARGE DISTANCE ( 0.0007728 for atom 48 spin 2) 0.0002381<br>
:DIS : CHARGE DISTANCE ( 0.0028021 for atom 29 spin 2) 0.0019903<br>
:DIS : CHARGE DISTANCE ( 0.0028017 for atom 29 spin 2) 0.0019911<br>
<br>
We are not able to figure out what the problem is. Any response in this regard will be very helpful for us.<br>
<br>
with regards,<br>
<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br></div><div class="im">
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</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA<br>
</div>