[QE-users] help
张子昊
zhangzh at iphy.ac.cn
Tue Feb 6 11:21:10 CET 2024
Dear Paolo:
I have been trying to calculate phonon spectra using qe-7.2.
Although I am able to calculate scf, I am facing a dilemma in case of ph.x. I could not get the same result by using different q mesh.
Please point out what's going wrong.
scf.in
'''
&CONTROL
calculation='scf',
restart_mode='from_scratch',
prefix='LaTe3',
pseudo_dir='./',
outdir='./',
forc_conv_thr=1.0d-4
/
&SYSTEM
ibrav = 0
nat = 8
ntyp = 2
occupations = 'smearing'
smearing='gauss'
degauss=1.0d-3
ecutwfc = 120
/
&ELECTRONS
conv_thr=1.0d-9
mixing_beta = 0.1
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs',
press=0.0d0,
press_conv_thr=0.5d0
/
ATOMIC_SPECIES
La 138.9055 La.upf
Te 127.60 Te.upf
CELL_PARAMETERS (angstrom)
4.431317771 0.000000000 0.000000000
0.000000000 34.999576346 0.000000000
0.000000000 0.000000000 4.432753002
ATOMIC_POSITIONS (angstrom)
La 2.2156588853 8.9820647540 3.3245647512
La 0.0000000000 4.6716139523 1.1081882504
Te 0.0000000000 2.0388582600 3.3245647512
Te 2.2156588853 11.6148204058 1.1081882504
Te 0.0000000000 11.6150595148 3.3245647512
Te 2.2156588853 2.0386191329 1.1081882504
Te 2.2156588853 5.6039485449 3.3245647512
Te 0.0000000000 8.0497301558 1.1081882504
K_POINTS automatic
24 1 24 0 0 0
'''
when the q mesh is 1*1*1
'''
&INPUTPH
outdir = './'
prefix = 'LaTe3'
fildvscf = 'dvscf'
tr2_ph = 1.0d-14
!nmix_ph = 4
alpha_mix(1) = 0.1
fildyn = 'LaTe3.dyn'
ldisp = .true.
nq1 = 1, nq2 = 1, nq3 = 1
/
'''
I got the result at gamma point.
'''
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -1.302759 [THz] = -43.455374 [cm-1]
( -0.000000 0.000000 0.422782 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.247942 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.126621 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.459821 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.587885 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.198972 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.196780 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.329227 0.000000 0.000000 0.000000 )
freq ( 2) = -1.060822 [THz] = -35.385228 [cm-1]
( -0.000000 0.000000 0.000000 0.000000 -0.414150 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.439225 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.056206 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.062366 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.117122 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.133873 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.562859 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.529209 0.000000 )
freq ( 3) = -0.654067 [THz] = -21.817316 [cm-1]
( 0.587250 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.225304 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.109064 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.136911 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.074583 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.058109 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.252114 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.707980 0.000000 0.000000 0.000000 -0.000000 0.000000 )
...
'''
when the q mesh is 2*1*2
'''
&INPUTPH
outdir = './'
prefix = 'LaTe3'
fildvscf = 'dvscf'
tr2_ph = 1.0d-14
!nmix_ph = 4
alpha_mix(1) = 0.1
fildyn = 'LaTe3.dyn'
ldisp = .true.
nq1 = 2, nq2 = 1, nq3 = 2
/
'''
I got the same result at gamma point.
'''
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -1.302759 [THz] = -43.455374 [cm-1]
( -0.000000 0.000000 0.422782 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.247942 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.126621 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.459821 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.587885 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.198972 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.196780 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.329227 0.000000 0.000000 0.000000 )
freq ( 2) = -1.060822 [THz] = -35.385228 [cm-1]
( -0.000000 0.000000 0.000000 0.000000 -0.414150 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.439225 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.056206 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.062366 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.117122 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.133873 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.562859 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.529209 0.000000 )
freq ( 3) = -0.654067 [THz] = -21.817316 [cm-1]
( 0.587250 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.225304 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.109064 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.136911 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.074583 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.058109 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.252114 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.707980 0.000000 0.000000 0.000000 -0.000000 0.000000 )
...
'''
However, when the q mesh is 3*1*3
'''
&INPUTPH
outdir = './'
prefix = 'LaTe3'
fildvscf = 'dvscf'
tr2_ph = 1.0d-14
!nmix_ph = 4
alpha_mix(1) = 0.1
fildyn = 'LaTe3.dyn'
ldisp = .true.
nq1 = 3, nq2 = 1, nq3 = 3
/
I got totally different result.
'''
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -1.409025 [THz] = -47.000003 [cm-1]
( 0.000000 0.000000 -0.000000 0.000000 0.403240 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.321082 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.268880 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.320026 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.327754 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.273376 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.385441 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.478403 0.000000 )
freq ( 2) = -1.153248 [THz] = -38.468209 [cm-1]
( -0.000000 0.000000 -0.000000 0.000000 0.287374 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.363566 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.389836 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.357680 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.347074 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.378566 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.401350 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.283682 0.000000 )
freq ( 3) = -1.000683 [THz] = -33.379207 [cm-1]
( 0.417877 0.000000 -0.000000 0.000000 0.000000 0.000000 )
( 0.441944 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
( 0.063983 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
( 0.108088 0.000000 -0.000000 0.000000 0.000000 0.000000 )
( 0.138847 0.000000 -0.000000 0.000000 0.000000 0.000000 )
( 0.093913 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
( 0.563966 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
( 0.517814 0.000000 -0.000000 0.000000 0.000000 0.000000 )
...
'''
This makes me very confused. Could you please tell me the reason for this?
Looking forward to your reply.
Yours, Zihao
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240206/5fbb2099/attachment.html>
More information about the users
mailing list