<p dir="ltr">Dear Prof. Blaha Sir,</p>
<p dir="ltr"> To continue from your last suggestions we have noticed the timing of a single iteration. It is 10 minutes for 16 atoms/unit cell calculation.<br>
Sir, do you think that this speed is ok considering our system having 16 cpus?.. Yes of course for we have to go for k-parallization.</p>
<p dir="ltr">Looking forwards to your comments and suggestion.</p>
<p dir="ltr">With regards,<br>
</p>
<div class="gmail_quote">On 3 Apr 2014 18:04, "shamik chakrabarti" <<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear wien2k users,<div><br></div><div> We are working on a Li based silicate materials. We are trying to do simultaneous optimization of lattice parameters and atomic coordinates. For that we are using "Option 6" in volume optimize program while edited optimized.job to perform simultaneous force minimization. The calculation was run smoothly up to 2 structures i.e, case_abc_1.0 and case_abc_2.0. Then due to power failure the calculation was remain stopped for several hours.. We restarted the calculation by putting # to the two lines corresponding to 1st and 2nd structure in optimize.job...such that the calculation starts from the structure case_abc_3.0....However, while running for 3rd structure the following display came in "show dayfile" option.</div>
<div><br></div><div>ERROR status in case_abc___3.0</div><div>mini 00000000004035D9 Unknown Unknown Unknown</div><div>libc.so.6 000000349521ECDD Unknown Unknown Unknown</div>
<div>mini 00000000004036E6 Unknown Unknown Unknown</div><div>mini 0000000000412AA6 MAIN__ 25 mini.f</div><div>mini 000000000040C6AB haupt_ 593 haupt.f</div>
<div>mini 000000000041A39F wrtscf_ 23 wrtscf.f</div><div>mini 0000000000451F5A Unknown Unknown Unknown</div><div>mini 0000000000453C1E Unknown Unknown Unknown</div>
<div>Image PC Routine Line Source </div><div>forrtl: severe (64): input conversion error, unit -5, file Internal Formatted Read</div><div>3.887u 0.013s 0:03.90 99.7%<span style="white-space:pre-wrap"> </span>0+0k 0+11912io 0pf+0w</div>
<div>DSTART ENDS</div><div>3.879u 0.008s 0:03.88 99.7%<span style="white-space:pre-wrap"> </span>0+0k 0+11904io 0pf+0w</div><div>DSTART ENDS</div><div>3.879u 0.011s 0:03.89 99.7%<span style="white-space:pre-wrap"> </span>0+0k 0+11904io 0pf+0w</div>
<div>DSTART ENDS</div><div>clmextrapol_lapw has generated a new case.clmdn</div><div>0.196u 0.007s 0:00.20 95.0%<span style="white-space:pre-wrap"> </span>0+0k 0+8032io 0pf+0w</div><div>3.888u 0.015s 0:03.90 99.7%<span style="white-space:pre-wrap"> </span>0+0k 0+13528io 0pf+0w</div>
<div>DSTART ENDS</div><div>running dstart in single mode</div><div>clmextrapol_lapw has generated a new case.clmup</div><div>0.196u 0.010s 0:00.20 100.0%<span style="white-space:pre-wrap"> </span>0+0k 0+8032io 0pf+0w</div>
<div>3.929u 0.020s 0:03.94 100.0%<span style="white-space:pre-wrap"> </span>0+0k 0+13528io 0pf+0w</div><div>DSTART ENDS</div><div>running dstart in single mode</div><div>clmextrapol_lapw has generated a new case.clmsum</div>
<div>0.195u 0.004s 0:00.20 95.0%<span style="white-space:pre-wrap"> </span>0+0k 0+8032io 0pf+0w</div><div>3.923u 0.017s 0:03.94 99.7%<span style="white-space:pre-wrap"> </span>0+0k 0+13528io 0pf+0w</div><div>DSTART ENDS</div>
<div>running dstart in single mode</div><div>3.888u 0.003s 0:03.89 99.7%<span style="white-space:pre-wrap"> </span>0+0k 0+11904io 0pf+0w</div><div>DSTART ENDS</div><div>3.895u 0.010s 0:03.91 99.7%<span style="white-space:pre-wrap"> </span>0+0k 0+11904io 0pf+0w</div>
<div>DSTART ENDS</div><div>3.934u 0.010s 0:03.94 100.0%<span style="white-space:pre-wrap"> </span>0+0k 0+11912io 0pf+0w</div><div>DSTART ENDS</div><div><br></div><div> <br clear="all"><div>we are using wien2k 13.1</div>
<div><br></div><div>What could be the possible reasons for this error?.any response in this regard will be fruitful for us. Thanks in advance.</div><div><br></div><div>with regards,</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
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