On 11/11/2015 02:53 PM, Peter Blaha wrote:
> Anything in case.outputm ?

No warnings or errors.  Apart from the size information I quoted, the
only “suspicious” thing is the first line

 filename of case.inc: case.incup

where case.incup is empty.  But I checked other calculations and
case.incup seems to be empty always.

> setn has not much to do with the actual clmsum/val file input, except
> when the number of PW is zero (check out clmval and clmsum and
> clmsum_old files, if the K-lists are ok.), as this fft array gets
> allocated with nkknew1

The clmval files are zero (the whole files), but there are definitely
plane waves:

$ grep -e PW *.clmvalup -A10
             594657 NUMBER OF PW
       0    0    0 0.000000000000E+00 0.000000000000E+00
       0    0   -1 0.000000000000E+00 0.000000000000E+00
       0    0    1 0.000000000000E+00 0.000000000000E+00
       0    0   -2 0.000000000000E+00 0.000000000000E+00
       0    0    2 0.000000000000E+00 0.000000000000E+00
       0    0   -3 0.000000000000E+00 0.000000000000E+00
       0    0    3 0.000000000000E+00 0.000000000000E+00
       0    0   -4 0.000000000000E+00 0.000000000000E+00
       0    0    4 0.000000000000E+00 0.000000000000E+00
       0    0   -5 0.000000000000E+00 0.000000000000E+00

$ grep -e PW *.clmsum -A10
             594657 NUMBER OF PW                                 Change
        Residue
       0    0    0 5.630359813726E-02 0.000000000000E+00
       0    0   -1-1.150778984163E-02 8.051431134897E-03
       0    0    1-1.150778984163E-02-8.051431134897E-03
       0    0   -2-9.470078634937E-04 1.160395119838E-02
       0    0    2-9.470078634937E-04-1.160395119838E-02
       0    0   -3 3.822712367509E-03 5.400713534390E-03
       0    0    3 3.822712367509E-03-5.400713534390E-03
       0    0   -4 2.813831811510E-03 4.780854323303E-04
       0    0    4 2.813831811510E-03-4.780854323303E-04
       0    0   -5-1.336690365246E-03 4.849945762786E-04

> Otherwise more with the struct file.
> 
> Is this still ok ? Can you run   x nn    with this struct file ?

‘x nn’ is fine, in fact, the whole SCF cycle is fine up to mixer.

I checked all files in the directory for NaN's, there are none.


        Elias


-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz                   ⟨https://itp.tugraz.at/⟩

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