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[求助]
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
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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