[Pw_forum] The negative frequencies in the calculation of phonon.
shoutian sun
sunshoutian168 at yahoo.com.cn
Wed Oct 31 03:17:55 CET 2007
>Dear all,
>I have a problem in calculating phonons of a material.I think the ecutwfc = 44.0982(600eV)
>and the K_POINTS is enough(in vc-relax I set it 10 10 8). The forces of atoms is also list
>below. But the frequencies in *.dyn1 is negative(about -1.67895THz).
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir='/home/user/ecnuphyk/SUN/tmp/tmp-p4/' ,
pseudo_dir = '/home/user/ecnuphyk/SUN/pseudo/' ,
prefix='...' ,
tstress = .true. ,
tprnfor = .true. ,
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-4 ,
/
&SYSTEM
ibrav = 0 ,
celldm(1) = ... ,
nat = 16 ,
ntyp = 2 ,
nspin = 1 ,
ecutwfc = 44.0982 ,#about 600eV
/
&ELECTRONS
conv_thr = 1.0d-7 ,
mixing_beta = 0.7 ,
/
CELL_PARAMETERS (alat)
...
ATOMIC_SPECIES
...
ATOMIC_POSITIONS (crystal)
...
K_POINTS automatic
8 8 6 0 0 0
*************The forces of the atoms in the self-consistent calculation:
atom 1 type 1 force = 0.00000085 -0.00000187 -0.00000180
atom 2 type 1 force = -0.00000200 0.00000092 0.00000220
atom 3 type 1 force = 0.00000200 -0.00000092 -0.00000220
atom 4 type 1 force = -0.00000085 0.00000187 0.00000180
atom 5 type 2 force = -0.00002835 0.00003010 -0.00000078
atom 6 type 2 force = -0.00002239 -0.00001414 0.00000083
atom 7 type 2 force = 0.00001800 0.00001850 0.00000131
atom 8 type 2 force = 0.00000012 -0.00000010 -0.00000065
atom 9 type 2 force = 0.00002757 -0.00002933 -0.00000124
atom 10 type 2 force = -0.00000019 -0.00000006 0.00000066
atom 11 type 2 force = 0.00000019 0.00000006 -0.00000066
atom 12 type 2 force = -0.00002757 0.00002933 0.00000124
atom 13 type 2 force = -0.00000012 0.00000010 0.00000065
atom 14 type 2 force = -0.00001800 -0.00001850 -0.00000131
atom 15 type 2 force = 0.00002239 0.00001414 -0.00000083
atom 16 type 2 force = 0.00002835 -0.00003010 0.00000078
********************ph.in
phonons of ...
&inputph
tr2_ph=1.0d-12,
prefix='...',
ldisp=.true.,
nq1=4, nq2=4, nq3=3
epsil=.true. ,
...
outdir= '/home/user/ecnuphyk/SUN/tmp/tmp-p4/' ,
fildyn='....dyn',
/
>*********************************
---------------------------------
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