Author Topic: unacceptable error in traces  (Read 3842 times)

jbaltrus

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unacceptable error in traces
« on: December 27, 2012, 12:32:07 AM »
Not sure what to do about this one, unacceptable arror in traces, it simply aborts, it's just a CH4+H2S molecules


reading orbital data $scfmo  from file mos .

 orbital characterization : scfconv=7
 
     time in RI-CPHF prep  cpu:  0.05 sec    wall:  0.18 sec    ratio:  0.3
 itypo:           2
 xtrace(Omega),xtrace(H): -0.450675535795845       -1.07167062251879     
 xtrace(Omega)-xtrace(H):  0.620995086722947     
 cc_relden> unacceptable error in traces!
 
 ========================
  internal module stack:
 ------------------------
    ricc2
    cc_rspdrv
    cc_rspden
    cc_rirelden
    cc_relden
 ========================

 cc_relden> unacceptable error in traces!
 ricc2 ended abnormally
error in gradient step (1)