[Pw_forum] cannot remap grid on k-point list
Stefano de Gironcoli
degironc at sissa.it
Wed Apr 30 10:12:36 CEST 2008
dear Li yan-ling,
In the source code I notice the following comment
---
! this failure of the algorithm may indicate that the displaced grid
! (with k1,k2,k3.ne.0) does not have the full symmetry of the lattice
call errore('lint','cannot remap grid on k-point list',n)
---
Is this your case ?
If not, can you please try to reproduce this error in a simpler case and
post a complete job script that run in a short time (1-2 minute) ?
If it is a problem related to symmetry you should be able to reproduce
it reducing significantly the cutoff and the number of atoms.
best regards,
stefano
Li yan-ling wrote:
> Dear Paolo and other PWSCF users,
> The problem is not the case what you said. I'm sorry I miss a line about
> B atom. Thanks your answer.
> Can you tell me the other possible reason for this problem?
>
> Thanks in advance.
>
> Yan Ling Li,
>
> Institute of Solid state physics, CAS, China.
>
>
>> Li yan-ling wrote:
>>
>
>
>>> nat= 20
>>>
>
>
>> ATOMIC_POSITIONS angstrom
>> Mg 0.00000000 0.00000000 0.08164318
>> Mg 0.00000000 4.02388160 1.72667300
>> Mg 1.78115505 4.02388160 0.08164318
>> Mg 1.78115505 0.00000000 1.72667300
>> B 2.12172031 6.56075530 0.08171232
>> B 1.28305471 6.28121132 1.72679415
>> B 2.12172031 2.53687371 1.72674204
>> B 1.28305471 2.25732972 0.08176433
>> B 1.44058974 1.48700801 0.08171232
>> B 2.27925540 1.76655176 1.72679415
>> B 1.44058974 5.51088949 1.72674204
>> B 2.27925540 5.79043347 0.08176433
>> B 0.34056526 5.51088949 0.08171232
>> B 3.06420976 5.79043347 1.72679415
>> B 0.34056526 1.48700801 1.72674204
>> B 3.06420976 1.76655176 0.08176433
>> B 3.22174484 2.53687371 0.08171232
>> B 0.49810035 2.25732972 1.72679415
>> B 0.49810035 6.28121132 0.08176433
>>
>
>
>> one, two, three, ... nineteen
>>
>
>
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