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如果想要用4*4*4个q点计算一个四方晶系的声子谱，q点应该怎么设？ 已有1人参与
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如果想要用4*4*4个q点计算一个四方晶系的声子谱，q点应该怎么设？还有提示中的问题和虚频问题 输入qua-relax.in #Number of data sets ndtset 2 #Dataset1:Initial self-consistent run getwfk1 0 # Cancel default kptopt1 1 #for the ground state iscf1 7 #Self-consistent calculation, using algorithm 7 tolvrs1 1.0d-18 #SCF stopping criterion #Dataset2:Response-function calculation, with q=0 getwfk2 -1 #Use GS wave functions from dataset1 kptopt2 2 #for response functions at q=0 iscf2 7 #Self-consistent calculation, using algorithm 5 rfphon2 1 #Will consider phonon-type perturbation rfatpol2 1 6 #All the atoms will be displaced rfdir2 1 1 1 #Along all reduced coordinate axis nqpt2 1 #One wavevector is to be considered ngqpt 4 4 4 tolvrs2 1.0d-22 #SCF stopping criterion #Common input variables acell 7.2673047890E+00 7.2673047890E+00 4.6380985420E+00 angdeg 90 90 90 ntypat 2 znucl 14 8 natom 6 typat 2*1 4*2 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 2.9967303949E-01 2.9967303949E-01 1.3729447097E-18 2.0032696051E-01 7.9967303949E-01 5.0000000000E-01 7.0032696051E-01 7.0032696051E-01 -1.3729447097E-18 7.9967303949E-01 2.0032696051E-01 5.0000000000E-01 ecut 80 ngkpt 10 10 10 nshiftk 1 shiftk 0.5 0.5 0.5 nstep 100 #bands and occupation tsmear 0.02 # kptopt 1 diemac 12.0 ixc 1 optforces 1 chksymbreak 0 log文件中的提示： --- !WARNING src_file: distrb2.F90 src_line: 113 message: | nkpt*nsppol (75) is not a multiple of nproc_kpt (24) The k-point parallelisation is not efficient. ... --- !WARNING src_file: mpi_setup.F90 src_line: 622 message: | Your number of spins*k-points (=75) will not distribute correctly with the current number of processors (=24). You will leave some empty. YOU ARE STRONGLY ADVICED TO ACTIVATE AUTOMATIC PARALLELIZATION! PUT "AUTOPARAL=1" IN THE INPUT FILE. ... --- !WARNING src_file: m_hdr.F90 src_line: 3980 message: | input nkpt=500 not equal disk file nkpt=75 ... --- !WARNING src_file: m_hdr.F90 src_line: 4214 message: | input kptopt= 2 /= disk file kptopt= 1 ...  --- !WARNING src_file: m_hdr.F90 src_line: 4509 message: | Restart of self-consistent calculation need translated wavefunctions. ... out文件中的虚频。。 Phonon frequencies in cm-1 : - -1.704008E+02 1.012839E+01 1.398780E+01 1.398780E+01 4.443393E+02 - 5.406203E+02 5.406203E+02 7.389403E+02 7.902434E+02 7.902434E+02 - 8.843817E+02 8.843817E+02 9.283579E+02 1.058092E+03 1.066444E+03 - 1.180454E+03 1.180454E+03 1.298081E+03 小女子不才，初学ABINIT,望各路大牛海涵~ |
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