[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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