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[Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>]

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Dear Mathieu,

I agree with your second statement. Thanks.

Xenophon

Xenophon Krokidis, PhD
Scienomics
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matthieu verstraete wrote:

8702bdd10909070522n47630ff8n8970420130beedb@mail.gmail.com" type="cite">

1) you didn't write "rprim", so it has defaulted to cubic (this is incidental)

2) you don't specify ngkpt or kptrlatt  -  this should be enforced. If
you do either, it works. Strangely, if you leave kptrlatt at certain
values it still stops. Not clear why yet, but in any event it doesn't
make much sense to run without setting ngkpt or kptrlatt.

Matthieu

On Mon, Sep 7, 2009 at 1:30 PM, <xenophon.krokidis@scienomics.com> wrote:
  

Dear All,
I am trying to generate a k-points grid for the AlAs system of the trf2_1.in
The input I am using is the following.

I tried both 5.6 and 5.8 version and got similar errors.

The error message is :

getkgrid : BUG or ERROR -
 The argument nkpt=   6,  does not match
 the number of k points generated by kptopt, kptrlatt, shiftk,
 and the eventual symmetries, that is, nkpt=   10.

Thank you for your help.

Xenophon

kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.0
nline 1
acell 3*10.61
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ntypat 2
znucl 13 33
natom 2
typat 1 2
xred 0.0 0.0 0.0
0.25 0.25 0.25
ecut 3.0
tolvrs 1.0d-18
nstep 1
diemac 9.0

    

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