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SCF failed with "forrtl: severe (154): array index out of bounds"

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6 months 2 weeks ago - 6 months 2 weeks ago #1409 by houqq
SCF failed with "forrtl: severe (154): array index out of bounds" was created by houqq
Dear All,

I have run a very big dft calculation, thanks to the most powerfull MRCC, the calculation run very smoothly in the first two SCF iterations, but in SCF iteration 3, the MRCC failed with below error:

 First step of Coulomb + first step of exchange...
 Exchange contribution is evaluated for MOs 1 to 2460.
   1% done.
  12% done.
  23% done.
  34% done.
  45% done.
  56% done.
  67% done.
  78% done.
  89% done.
 100% done.
 Fitting and assembly step of exchange...
forrtl: severe (154): array index out of bounds

Stack trace terminated abnormally.
forrtl: Bad file descriptor
 
 Fatal error in scf.
 Program will stop.


I seems that this is not the memory problem, I have already tried to use bigger more memory, but failed again.

Best wishes

Qinqing
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Last edit: 6 months 2 weeks ago by houqq.

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  • kallay
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  • Mihaly Kallay
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6 months 1 week ago #1410 by kallay
Replied by kallay on topic SCF failed with "forrtl: severe (154): array index out of bounds"
Dear Qinqing,
Thank you very much for reporting this. Please download and install the new patches, which will fix this.
Best regards,
Mihaly Kallay

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