[Pw_forum] cannot remap grid on k-point list

Li yan-ling ylli at theory.issp.ac.cn
Wed Apr 30 09:11:00 CEST 2008


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

-- 
>Paolo Giannozzi, Democritos and University of Udine, Italy





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