[Pw_forum] calculation crashes after reading charge density

[Sergey Lisenkov]

dear Paolo,

>and restart='restart' ? I am not sure you are supposed to do this

NO, I don't use that. Only rho/pot is read.

>this is very strange: it means that the charge written to file
>was not correctly normalized, or that it was not correctly
>read

yes, it is very strange. For example, on another cluster using the same 3.2 version and almost the same example, I don't see this behavior:

....
     G cutoff =   31.6598  ( 785121 G-vectors)     FFT grid: ( 64, 64,400)
     G cutoff =    9.0456  ( 119881 G-vectors)  smooth grid: ( 36, 36,216)

     nbndx  =  1768  nbnd   =   442  natomwfc =   524  npwx   =    1897
     nelec  = 736.00  nkb   =  1008  ngl    =   31261

     The initial density is read from file :
     inif.save/charge-density.xml


     Parameters of the lda+U calculation:
     Number of iteration with fixed ns =  0
     Starting ns and Hubbard U :
 enter write_ns
U( 1) =  0.0000      U( 2) =  3.8710      U( 3) =  3.8710      U( 4) =  0.0000      U( 5) =  0.0000      U( 6) =  0.0000
....

nsum =  38.9538025
 exit write_ns
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfc are atomic

     total cpu time spent up to now is     86.21 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.20
....

 I am not sure is it worth to send this job - it is a huge one (80 atoms, 5x5x30 A cell).

Thanks,
  Sergey