[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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