---------- Forwarded message ----------
From: leila moazzami <mohamadobss at gmail.com>
Date: Mon, 20 Jun 2011 09:48:18 +0430
Subject: A problem in running SCF
To: wien at zeus.theochem.tuwien.ac.at
Dear Peter Blaha ,WIEN users
I did all part of initialize calc with Rkmax=2.7 and KPt=15 for attached
structure(57 atoms) . Also I ran SCF , But it took long time and passed 28
cycle with unimaginable fiuctuation as fallowing.
Cycle ETEST , CTEST
2 20.85 ,0 .156
3 9.74 ,0.185
4 23.04,0.179
5 8.356,0.164
6 5.96,0.170
7 6.722,0.201
8 5.844,0.164
9 4.786,0..163
10 0.7082,0.165
11 2.219,0.172
12 54.76 ,0.22
13 134.14,0.312
14 79.95,0.145
15 71.48,0.164
16 31.42,0.163
17 15.840,0.17
18 5.612,0.163
19 5.814,0.162
20 4.285,0.1663
21 2.814,0.1662
22 2.166,0.162
23 1.694,0.165
24 229.758,0327
25 114.431, 0.169
26 127.58 ,0.153
27 183.26 , 0.43
28 102.81,0.134
And stopped with this error "L 2 main-QTL-B Error
Cp:
can not stat '.in.tmp': No such file or directory
Rm:
can not remove'.in.tmp': No such file or directory
Rm:
can not remove'.in.tmp1': No such file or directory
Stop
error"
Even I changed mixing factor 0.2 to 0.5 but it doesn't work any more.
Thank you for answering all question patiently.
With the best regards
L . Moazzami
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