<font class="Apple-style-span" face="verdana, sans-serif">Dear Peter Blaha,</font><div><font class="Apple-style-span" face="verdana, sans-serif"><br></font></div><div><font class="Apple-style-span" face="verdana, sans-serif">I reran initso and checked the so input files, but the problem still could not be fixed.</font></div>
<div><font class="Apple-style-span" face="verdana, sans-serif"><br></font></div><div><font class="Apple-style-span" face="verdana, sans-serif">the .dayfile is</font></div><div><span class="Apple-style-span" style="font-family: Courier, fixed; font-size: medium; white-space: pre; "><br>
</span></div><div><span class="Apple-style-span" style="white-space: pre; "><font class="Apple-style-span" face="verdana, sans-serif">Calculating FeAl31_unrelax in /home/bshao/wien2k/FeAl31_unrelax</font></span></div><div>
<span class="Apple-style-span" style="font-family: Helvetica, Arial, sans-serif; font-size: medium; "><pre style="font-family: Courier, fixed; "><span class="Apple-style-span" style="font-family: Helvetica, Arial, sans-serif; white-space: normal; "><pre style="font-family: Courier, fixed; ">
<span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="verdana, sans-serif">on node18a.emlab with PID 6575
start (Tue May 4 04:31:27 CST 2010) with lapw0 (100/99 to go)
cycle 1 (Tue May 4 04:31:27 CST 2010) (100/99 to go)
> lapw0 -p (04:31:27) starting parallel lapw0 at Tue May 4 04:31:27 CST 2010
-------- .machine0 : processors
running lapw0 in single mode
ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
19.322u 0.181s 0:20.57 94.7% 0+0k 0+0io 14pf+0w
> lapw1 -it -up -p (04:31:47) starting parallel lapw1 at Tue May 4 04:31:48 CST 2010
-> starting parallel LAPW1 jobs at Tue May 4 04:31:48 CST 2010
running LAPW1 in parallel mode (using .machines)
8 number_of_parallel_jobs
node18a.emlab(15) 100.880u 1.669s 1:45.26 97.42% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 101.421u 1.698s 1:45.25 97.97% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 98.810u 1.323s 1:41.33 98.81% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 98.889u 1.515s 1:41.9 98.53% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 97.759u 1.418s 1:40.27 98.90% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 99.774u 1.375s 1:42.20 98.97% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 98.787u 1.248s 1:41.18 98.87% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 99.821u 1.602s 1:42.12 99.32% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.632u 0.101s 7.15 94.14% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.713u 0.129s 6.97 98.16% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.801u 0.089s 7.17 95.97% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.879u 0.097s 7.17 97.25% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.643u 0.089s 6.97 96.46% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.152u 0.093s 6.45 96.72% 0+0k 0+0io 0pf+0w
Summary of lapw1para:
node18a.emlab k=126 user=835.961 wallclock=3911.01
0.415u 1.144s 2:07.30 1.2% 0+0k 0+0io 38pf+0w
> lapw1 -it -dn -p (04:33:55) starting parallel lapw1 at Tue May 4 04:33:55 CST 2010
-> starting parallel LAPW1 jobs at Tue May 4 04:33:56 CST 2010
running LAPW1 in parallel mode (using .machines.help)
8 number_of_parallel_jobs
node18a.emlab(15) 96.513u 1.141s 1:38.63 99.01% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 99.799u 1.242s 1:41.74 99.30% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 97.991u 1.216s 1:40.10 99.10% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 98.533u 1.510s 1:40.63 99.41% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 96.437u 1.695s 1:38.80 99.31% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 99.530u 1.717s 1:41.47 99.78% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 98.503u 1.782s 1:41.2 99.10% 0+0k 0+0io 0pf+0w
node18a.emlab(15) 98.153u 1.828s 1:40.45 99.53% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 7.106u 0.124s 7.56 95.55% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.758u 0.129s 7.06 97.45% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.976u 0.109s 7.51 94.33% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.702u 0.131s 7 97.61% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.680u 0.097s 7.51 90.23% 0+0k 0+0io 0pf+0w
node18a.emlab(1) 6.266u 0.105s 6.63 96.02% 0+0k 0+0io 0pf+0w
Summary of lapw1para:
node18a.emlab k=126 user=825.947 wallclock=3970.41
0.404u 1.180s 2:03.88 1.2% 0+0k 0+0io 0pf+0w
> lapwso -up -p (04:35:59) running LAPWSO in parallel mode
node18a.emlab 108.158u 0.936s 1:54.96 94.89% 0+0k 0+0io 0pf+0w
node18a.emlab 112.508u 0.867s 1:58.23 95.89% 0+0k 0+0io 0pf+0w
node18a.emlab 122.918u 0.829s 2:06.97 97.45% 0+0k 0+0io 0pf+0w
node18a.emlab 124.751u 0.834s 2:10.69 96.09% 0+0k 0+0io 0pf+0w
node18a.emlab 110.009u 0.924s 1:56.06 95.58% 0+0k 0+0io 0pf+0w
node18a.emlab 124.003u 0.854s 2:07.04 98.28% 0+0k 0+0io 0pf+0w
node18a.emlab 121.157u 0.779s 2:07.55 95.59% 0+0k 0+0io 0pf+0w
node18a.emlab 127.672u 0.782s 2:09.99 98.82% 0+0k 0+0io 0pf+0w
node18a.emlab 8.704u 0.100s 11.65 75.53% 0+0k 0+0io 0pf+0w
node18a.emlab 6.887u 0.112s 7.39 94.70% 0+0k 0+0io 0pf+0w
node18a.emlab 6.522u 0.153s 9.27 71.94% 0+0k 0+0io 0pf+0w
node18a.emlab 6.385u 0.095s 9.64 67.18% 0+0k 0+0io 0pf+0w
node18a.emlab 6.039u 0.101s 6.51 94.29% 0+0k 0+0io 0pf+0w
node18a.emlab 6.118u 0.084s 6.59 94.06% 0+0k 0+0io 0pf+0w
Summary of lapwsopara:
node18a.emlab user=991.831 wallclock=4552.19
0.465u 1.245s 2:45.27 1.0% 0+0k 0+0io 0pf+0w
> lapw2 -c -up -so -p (04:38:44) running LAPW2 in parallel mode
** LAPW2 crashed!
0.039u 0.078s 0:00.64 15.6% 0+0k 0+0io 18pf+0w
error: command /home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so uplapw2.def failed
> stop error</font></span>
</pre><div><span class="Apple-style-span" style="font-size: small;"><font class="Apple-style-span" face="verdana, sans-serif">after finished lapw0, lapw1, and lapwso in circle 1. Besides I can finish a calculation without -so.</font></span></div>
</span></pre></span></div><div>I searched the maillist and found your reply to <span class="Apple-style-span" style="font-family: Simsun; font-size: medium; font-weight: bold; ">Problem with LAPWSO + ORB(nmod=3)</span></div>
<div><span class="Apple-style-span" style="font-family: Simsun; font-size: medium; "><b><span class="Apple-style-span" style="font-weight: normal; "><pre style="display: inline !important; "><br></pre></span></b></span></div>
<div><span class="Apple-style-span" style="font-family: Simsun; font-size: medium; "><b><span class="Apple-style-span" style="font-weight: normal; "><pre style="display: inline !important; ">>I could verify the problem.</pre>
</span></b></span></div><div><font class="Apple-style-span" face="Simsun"><span class="Apple-style-span" style="font-size: medium;"><b><span class="Apple-style-span" style="font-weight: normal; "><pre>>
>It is in SRC_orb/main.f
>
>Find the line:
> thetaloc=ACOS(xloc(3))
>
>and put just BEFORE this line:
> if(xloc(3).gt.1.d0) xloc(3)=1.d0
>
>and recompile.
>
>Reason: numerical <div style="display: inline; height: auto; position: absolute; visibility: hidden; width: auto; "></div>rounding problems. After rotations from (111) direction into local (001),
>the vector was (0,0,1.000000005) and the ACOS(1.000000005) of a number gt. 1. leads to NANs ....</pre></span></b></span></font>Did I need to add the line? Since my case.inso file is </div><div><br></div><div><div><font class="Apple-style-span" face="verdana, sans-serif">WFFIL</font></div>
<div><font class="Apple-style-span" face="verdana, sans-serif"> 4 1 0 llmax,ipr,kpot </font></div><div><font class="Apple-style-span" face="verdana, sans-serif"> -10.0000 1.50000 emin,emax (output energy window)</font></div>
<div><font class="Apple-style-span" face="verdana, sans-serif"> 0. 0. 1. direction of magnetization (lattice vectors)</font></div><div><font class="Apple-style-span" face="verdana, sans-serif"><br></font></div>
<div><font class="Apple-style-span" face="verdana, sans-serif">And my wien2k version is wien2k_09.2 </font><span class="Apple-style-span" style="white-space: pre; "><font class="Apple-style-span" face="verdana, sans-serif">on a cluster with Centos 5.4. Any suggestions will be appreciated.</font></span></div>
<div><span class="Apple-style-span" style="white-space: pre; "><font class="Apple-style-span" face="verdana, sans-serif"><br></font></span></div><div><span class="Apple-style-span" style="white-space: pre; "><font class="Apple-style-span" face="verdana, sans-serif">Thank you in advance.</font></span></div>
<div><span class="Apple-style-span" style="white-space: pre; "><font class="Apple-style-span" face="verdana, sans-serif"><br></font></span></div><div><span class="Apple-style-span" style="white-space: pre; "><font class="Apple-style-span" face="verdana, sans-serif">Best,</font></span></div>
<div><font class="Apple-style-span" face="monospace"><span class="Apple-style-span" style="white-space: pre; font-size: medium;"><br></span></font></div>-- <br>Bin Shao<br>College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com">binshao1118@gmail.com</a><br>
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