The ABINIT Users Mailing List ( CLOSED )

[Thomas Maxisch <Thomas.Maxisch@epfl.ch>]

Dear all,

I made a relaxation with version 3.3.4. The program crashed after the first 
Broyden step.
The essential part in the logfile is:

 Version 3.3.4  of ABINIT
 (MPI version, prepared for a Compaq/DEC computer)

[snip]

================================================================================
 Inverse hessian has been initialized.

 BROYDEN STEP 
NUMBER   0  ------------------------------------------------------
*here everything seems to be OK*

[snip]

 BROYDEN STEP 
NUMBER   1  ------------------------------------------------------
 Unit cell characteristics (before scfcv) :

[snip]

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor
 For input ecut=  3.186309E+00 best grid ngfft=      12      12     200
       max ecut=  3.252713E+00
 getng: value of mgfft=     200 and nfft=          28800
 getng: values of ngfft(4),ngfft(5),ngfft(6)      13      13     200
 getmpw: optimal value of mpw=    1117
 P-0000
 P-0000  kpgsph : BUG -
 P-0000   npw=      7284 > mpw=      7264.
 P-0000
 P-0000  leave_new : decision taken to exit ...

[snip]

Has anyone an idea how can it be, that npw can be greater than mpw??

Thanks for help in advance,
Thomas

--
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Thomas Maxisch                          | Tel  : +41 (0) 21 693 45 16
EPFL FSB-ITP                            | Fax  : +41 (0) 21 693 44 44
PHB-Ecublens, CH-1015 Lausanne          | Email : Thomas.Maxisch@epfl.ch
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