nwpw optimization wrong

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Gets Around
Threads 27
Posts 51
My other structures managed to converge PBE but in PBE-SIC it has difficulties during SCF cycles, what conveger aids should I use to rectify that?

Energy Calculation



         ======= Stiefel conjugate gradient iteration =======
    >>>  ITERATION STARTED AT Tue Nov 13 00:13:13 2012  <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3129688105E+03 -0.54783E-03 0.85538E-05
20 -0.3129729364E+03 -0.56193E-03 0.30289E-04
- 10 steepest descent iterations performed
30 -0.3129552999E+03 -0.29230E-05 0.69584E-09
40 -0.3129553282E+03 -0.27634E-05 0.61649E-09
50 -0.3129553551E+03 -0.26250E-05 0.54839E-09
60 -0.3129553806E+03 -0.25040E-05 0.48960E-09
70 -0.3129554051E+03 -0.23972E-05 0.43857E-09
80 -0.3129554285E+03 -0.23023E-05 0.39405E-09
90 -0.3129554511E+03 -0.22173E-05 0.35504E-09
100 -0.3129554728E+03 -0.21407E-05 0.32072E-09
110 -0.3129554938E+03 -0.20714E-05 0.29040E-09
120 -0.3129555142E+03 -0.20082E-05 0.26353E-09
130 -0.3129555340E+03 -0.19505E-05 0.23963E-09
140 -0.3129555532E+03 -0.18975E-05 0.21832E-09
150 -0.3129555719E+03 -0.18487E-05 0.19926E-09
160 -0.3129555901E+03 -0.18035E-05 0.18218E-09
170 -0.3129556079E+03 -0.17616E-05 0.16683E-09
180 -0.3129556253E+03 -0.17226E-05 0.15300E-09
190 -0.3129556423E+03 -0.16861E-05 0.14052E-09
200 -0.3129556590E+03 -0.16520E-05 0.12924E-09
210 -0.3129556754E+03 -0.16200E-05 0.11902E-09
220 -0.3129556914E+03 -0.15900E-05 0.10974E-09
230 -0.3129557071E+03 -0.15616E-05 0.10132E-09
240 -0.3129557226E+03 -0.15348E-05 0.93645E-10
250 -0.3129557378E+03 -0.15095E-05 0.86653E-10
260 -0.3129557528E+03 -0.14855E-05 0.80272E-10
270 -0.3129557675E+03 -0.14627E-05 0.74440E-10
280 -0.3129557820E+03 -0.14410E-05 0.69105E-10
290 -0.3129557963E+03 -0.14204E-05 0.64217E-10
300 -0.3129558104E+03 -0.14007E-05 0.59734E-10
310 -0.3129558243E+03 -0.13819E-05 0.55619E-10
320 -0.3129558380E+03 -0.13639E-05 0.51837E-10
330 -0.3129558516E+03 -0.13466E-05 0.48359E-10
340 -0.3129558649E+03 -0.13301E-05 0.45156E-10
350 -0.3129558781E+03 -0.13142E-05 0.42204E-10
360 -0.3129558912E+03 -0.12989E-05 0.39481E-10
370 -0.3129559041E+03 -0.12843E-05 0.36967E-10
380 -0.3129559169E+03 -0.12701E-05 0.34644E-10
390 -0.3129559295E+03 -0.12565E-05 0.32496E-10
400 -0.3129559420E+03 -0.12433E-05 0.30508E-10
410 -0.3129559544E+03 -0.12306E-05 0.28668E-10
420 -0.3129559666E+03 -0.12183E-05 0.26961E-10
430 -0.3129559787E+03 -0.12064E-05 0.25379E-10
440 -0.3129559907E+03 -0.11949E-05 0.23910E-10
450 -0.3129560026E+03 -0.11838E-05 0.22546E-10
460 -0.3129560144E+03 -0.11730E-05 0.21277E-10
470 -0.3129560261E+03 -0.11625E-05 0.20098E-10
480 -0.3129560376E+03 -0.11523E-05 0.19000E-10
490 -0.3129560491E+03 -0.11424E-05 0.17978E-10
500 -0.3129560605E+03 -0.11328E-05 0.17025E-10
510 -0.3129560717E+03 -0.11235E-05 0.16137E-10
520 -0.3129560829E+03 -0.11143E-05 0.15308E-10
530 -0.3129560940E+03 -0.11055E-05 0.14534E-10
540 -0.3129561050E+03 -0.10968E-05 0.13810E-10
550 -0.3129561159E+03 -0.10884E-05 0.13134E-10


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