<div dir="ltr">Dear Prof. Blaha Sir,<div><br></div><div> Sorry to bother you again. But our calculation again get stopped after 4th iteration with the following message.</div><div><br></div><div><div> stop error</div>
<div><br></div><div>error: command /usr/local/WIEN2k/mini mini.def failed</div><div>> mini<span class="" style="white-space:pre"> </span>(20:24:31) 0.004u 0.003s 0:00.03 0.0%<span class="" style="white-space:pre"> </span>0+0k 2472+48io 11pf+0w</div>
<div>> stop</div><div><br></div><div>:CHARGE convergence: 0 0.0000 .0002465</div><div>:ENERGY convergence: 0 0 .0000073950000000</div><div>> mixer -orb<span class="" style="white-space:pre"> </span>(20:24:29) 7.820u 0.390s 0:01.65 497.5%<span class="" style="white-space:pre"> </span>0+0k 168+40568io 1pf+0w</div>
<div>> lcore -dn<span class="" style="white-space:pre"> </span>(20:24:29) 0.046u 0.003s 0:00.05 80.0%<span class="" style="white-space:pre"> </span>0+0k 0+656io 0pf+0w</div><div>> lcore -up<span class="" style="white-space:pre"> </span>(20:24:29) 0.045u 0.006s 0:00.05 80.0%<span class="" style="white-space:pre"> </span>0+0k 0+656io 0pf+0w</div>
<div>> lapwdm -dn -c <span class="" style="white-space:pre"> </span>(20:24:27) 8.644u 0.378s 0:01.64 549.3%<span class="" style="white-space:pre"> </span>0+0k 0+48io 0pf+0w</div><div>> lapwdm -up -c <span class="" style="white-space:pre"> </span>(20:24:25) 9.470u 0.403s 0:01.64 601.8%<span class="" style="white-space:pre"> </span>0+0k 0+48io 0pf+0w</div>
<div>> lapw2 -dn -c -orb <span class="" style="white-space:pre"> </span>(20:23:35) 282.734u 8.097s 0:49.73 584.7%<span class="" style="white-space:pre"> </span>0+0k 0+9816io 0pf+0w</div><div>> lapw2 -up -c -orb <span class="" style="white-space:pre"> </span>(20:22:53) 226.301u 6.095s 0:42.32 549.1%<span class="" style="white-space:pre"> </span>0+0k 0+9824io 0pf+0w</div>
<div>1524.395u 21.656s 4:09.36 620.0%<span class="" style="white-space:pre"> </span>0+0k 0+385000io 0pf+0w</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div>> lapw1 -dn -orb -c <span class="" style="white-space:pre"> </span>(20:18:44) _nb in zhcgst.F 640 128</div>
<div>1603.746u 24.052s 4:26.95 609.7%<span class="" style="white-space:pre"> </span>0+0k 0+382600io 0pf+0w</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div>
<div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div> _nb in zhcgst.F 640 128</div><div>> lapw1 -up -orb -c <span class="" style="white-space:pre"> </span>(20:14:17) _nb in zhcgst.F 640 128</div>
<div>> orb -dn <span class="" style="white-space:pre"> </span>(20:14:17) 0.002u 0.002s 0:00.00 0.0%<span class="" style="white-space:pre"> </span>0+0k 0+32io 0pf+0w</div><div>> orb -up <span class="" style="white-space:pre"> </span>(20:14:17) 0.002u 0.000s 0:00.00 0.0%<span class="" style="white-space:pre"> </span>0+0k 0+32io 0pf+0w</div>
<div>:FORCE convergence: 1 1.0 .010 XCO .009 XCO .037 XCO .013 XCO .031 XCO .014 XCO</div><div>> lapw0 <span class="" style="white-space:pre"> </span>(20:14:08) 8.316u 0.047s 0:08.36 99.8%<span class="" style="white-space:pre"> </span>0+0k 0+16424io 0pf+0w</div>
<div><br></div><div> cycle 4 <span class="" style="white-space:pre"> </span>(Thu Apr 3 20:14:08 IST 2014) <span class="" style="white-space:pre"> </span>(37/96 to go)</div><div><br></div><div><b>We have checked case.scf_mini and the forces in the structure are as given below:</b></div>
</div><div><br></div><div><div> TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in</div><div>:FOR001: 1.ATOM 16.382428 -2.026946 -1.179494 16.213705 total forces</div>
<div>:FOR002: 2.ATOM 13.581345 13.580984 0.098977 0.000000 total forces</div><div>:FOR003: 3.ATOM 9.631644 6.298244 7.287022 0.000000 total forces</div><div>:FOR004: 4.ATOM 9.227031 -1.691938 -2.752735 -8.642795 total forces</div>
<div>:FOR005: 5.ATOM 3.096054 -1.485397 2.716458 0.000000 total forces</div><div>:FOR006: 6.ATOM 27.808540 -10.866967 -25.597343 0.000000 total forces</div></div><div><br></div>
<div>Sir now what could be the reason for this failure. Looking forward to your reply eagerly</div><div><br></div><div>Thanks in advance,</div><div><br></div><div>with regards.</div></div><div class="gmail_extra"><br><br>
<div class="gmail_quote">On Thu, Apr 3, 2014 at 8:19 PM, shamik chakrabarti <span dir="ltr"><<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear Prof. Peter Blaha & Gavin Abo Sir,<div><br></div><div> Thanks for your responses. Yes Prof. Blaha is right. It was indeed the problem. We have removed case.scf and rerun the calculation & now it is running smoothly. Thank you Sir.</div>
<div><br></div><div>with regards,</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Apr 3, 2014 at 7:34 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">You are using min_lapw ?<br>
<br>
I suggest:<br>
<br>
When the scf cycle crashes after a few steps and you restart, you have to remove case.scf before resubmission. Otherwise it attempts to start immediately the min program and generates a new structure (with non-converged forces).<div>
<div><br>
<br>
<br>
<br>
On 04/03/2014 02:34 PM, shamik chakrabarti wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear wien2k users,<br>
<br>
We are working on a Li based silicate materials. We are trying to<br>
do simultaneous optimization of lattice parameters and atomic<br>
coordinates. For that we are using "Option 6" in volume optimize program<br>
while edited optimized.job to perform simultaneous force minimization.<br>
The calculation was run smoothly up to 2 structures i.e, case_abc_1.0<br>
and case_abc_2.0. Then due to power failure the calculation was remain<br>
stopped for several hours.. We restarted the calculation by putting # to<br>
the two lines corresponding to 1st and 2nd structure in<br>
optimize.job...such that the calculation starts from the structure<br>
case_abc_3.0....However, while running for 3rd structure the following<br>
display came in "show dayfile" option.<br>
<br>
ERROR status in case_abc___3.0<br>
mini 00000000004035D9 Unknown Unknown Unknown<br>
libc.so.6 000000349521ECDD Unknown Unknown Unknown<br>
mini 00000000004036E6 Unknown Unknown Unknown<br>
mini 0000000000412AA6 MAIN__ 25 mini.f<br>
mini 000000000040C6AB haupt_ 593 haupt.f<br>
mini 000000000041A39F wrtscf_ 23 wrtscf.f<br>
mini 0000000000451F5A Unknown Unknown Unknown<br>
mini 0000000000453C1E Unknown Unknown Unknown<br>
Image PC Routine Line Source<br>
forrtl: severe (64): input conversion error, unit -5, file Internal<br>
Formatted Read<br></div></div>
3.887u 0.013s 0:03.90 99.7%0+0k 0+11912io 0pf+0w<br>
DSTART ENDS<br>
3.879u 0.008s 0:03.88 99.7%0+0k 0+11904io 0pf+0w<br>
DSTART ENDS<br>
3.879u 0.011s 0:03.89 99.7%0+0k 0+11904io 0pf+0w<div><br>
DSTART ENDS<br>
clmextrapol_lapw has generated a new case.clmdn<br></div>
0.196u 0.007s 0:00.20 95.0%0+0k 0+8032io 0pf+0w<br>
3.888u 0.015s 0:03.90 99.7%0+0k 0+13528io 0pf+0w<div><br>
DSTART ENDS<br>
running dstart in single mode<br>
clmextrapol_lapw has generated a new case.clmup<br></div>
0.196u 0.010s 0:00.20 100.0%0+0k 0+8032io 0pf+0w<br>
3.929u 0.020s 0:03.94 100.0%0+0k 0+13528io 0pf+0w<div><br>
DSTART ENDS<br>
running dstart in single mode<br>
clmextrapol_lapw has generated a new case.clmsum<br></div>
0.195u 0.004s 0:00.20 95.0%0+0k 0+8032io 0pf+0w<br>
3.923u 0.017s 0:03.94 99.7%0+0k 0+13528io 0pf+0w<div><br>
DSTART ENDS<br>
running dstart in single mode<br></div>
3.888u 0.003s 0:03.89 99.7%0+0k 0+11904io 0pf+0w<br>
DSTART ENDS<br>
3.895u 0.010s 0:03.91 99.7%0+0k 0+11904io 0pf+0w<br>
DSTART ENDS<br>
3.934u 0.010s 0:03.94 100.0%0+0k 0+11912io 0pf+0w<div><br>
DSTART ENDS<br>
<br>
<br>
we are using wien2k 13.1<br>
<br>
What could be the possible reasons for this error?.any response in this<br>
regard will be fruitful for us. Thanks in advance.<br>
<br>
with regards,<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>
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<br>
</div></blockquote><span><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
</div>
</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
</div>