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
