[Wien] Fwd: A problem in running SCF

majid moazamiii mohamadobss at gmail.com
Tue Jun 21 07:29:22 CEST 2011


---------- 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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