[QE-users] Computer dependent phonon frequencies
Jibiao Li
jibiaoli at foxmail.com
Wed Oct 9 14:16:12 CEST 2019
Dear QE experts,
I am studying mixed H2O/OH phase on Ag(111) using QE 6.4.1. To my suprise, however, to different computers gave totally different vibrational frequencies, with the exact same input files. Is there anybody to help me?
Computer A gave
freq ( 46 - 46) = 24.2 [cm-1] --> A I+R
freq ( 47 - 47) = 72.8 [cm-1] --> A I+R
freq ( 48 - 48) = 137.6 [cm-1] --> A I+R
freq ( 49 - 49) = 199.5 [cm-1] --> A I+R
freq ( 50 - 50) = 308.7 [cm-1] --> A I+R
freq ( 51 - 51) = 379.5 [cm-1] --> A I+R
freq ( 52 - 52) = 585.2 [cm-1] --> A I+R
freq ( 53 - 53) = 800.0 [cm-1] --> A I+R
freq ( 54 - 54) = 872.2 [cm-1] --> A I+R
freq ( 55 - 55) = 901.9 [cm-1] --> A I+R
freq ( 56 - 56) = 998.4 [cm-1] --> A I+R
freq ( 57 - 57) = 1529.7 [cm-1] --> A I+R
freq ( 58 - 58) = 2914.9 [cm-1] --> A I+R
freq ( 59 - 59) = 3064.3 [cm-1] --> A I+R
freq ( 60 - 60) = 3610.2 [cm-1] --> A I+R
Computer B gave
freq ( 46 - 46) = 33.0 [cm-1] --> A I+R
freq ( 47 - 47) = 45.1 [cm-1] --> A I+R
freq ( 48 - 48) = 54.1 [cm-1] --> A I+R
freq ( 49 - 49) = 78.2 [cm-1] --> A I+R
freq ( 50 - 50) = 82.4 [cm-1] --> A I+R
freq ( 51 - 51) = 99.1 [cm-1] --> A I+R
freq ( 52 - 52) = 108.9 [cm-1] --> A I+R
freq ( 53 - 53) = 114.4 [cm-1] --> A I+R
freq ( 54 - 54) = 188.3 [cm-1] --> A I+R
freq ( 55 - 55) = 590.6 [cm-1] --> A I+R
freq ( 56 - 56) = 1101.8 [cm-1] --> A I+R
freq ( 57 - 57) = 1533.4 [cm-1] --> A I+R
freq ( 58 - 58) = 2812.1 [cm-1] --> A I+R
freq ( 59 - 59) = 3644.5 [cm-1] --> A I+R
freq ( 60 - 60) = 3786.8 [cm-1] --> A I+R
Why the two computers give totally different results?
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/' ,
prefix = 'sym' ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 9.456004324,
nat = 20,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 411 ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'methfessel-paxton' ,
vdw_corr = 'DFT-D',
/
&ELECTRONS
mixing_beta = 0.3 ,
diagonalization = 'david' ,
/
CELL_PARAMETERS alat
0.866025404 0.500000000 0.000000000
0.866025404 -0.500000000 0.000000000
0.000000000 0.000000000 5.400000000
ATOMIC_SPECIES
Ag 107.8682 Ag.pbe-n-kjpaw_psl.1.0.0.UPF
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.00800 H.pbe-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
O 5.986597700 0.051902808 11.800640138
H 6.530086903 0.896034963 11.935550794
H 6.519207423 -0.788895855 11.940829013
O 2.800029893 0.013830142 11.748050047
H 3.756125095 0.022425916 11.956803063
Ag -0.454154628 0.136836718 9.568098196
Ag 5.307442766 0.123896111 9.577760992
Ag 2.445911493 0.129358587 9.587754292
Ag 2.920157088 1.499919274 7.139192063
Ag 1.485120252 -0.981971793 7.160426239
Ag 4.380244685 -0.987689704 7.134282475
Ag 2.889028971 -1.667975200 4.717759990 0 0 0
Ag 4.333537867 0.833997281 4.717759990 0 0 0
Ag 5.778055146 -1.667970358 4.717759990 0 0 0
Ag 0.000000000 0.000000000 2.358879995 0 0 0
Ag 5.778052352 0.000009682 2.358879995 0 0 0
Ag 2.889026176 0.000004841 2.358879995 0 0 0
Ag 2.889023381 1.667984881 0.000000000 0 0 0
Ag 1.444514485 -0.833987600 0.000000000 0 0 0
Ag 4.333540661 -0.833982759 0.000000000 0 0 0
K_POINTS automatic
6 6 1 0 0 0
phonons at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='sym',
alpha_mix=0.1,
fildyn='phG.dyn',
amass(1)=107.8682,
amass(2)=15.999,
amass(3)=1.0079,
outdir='./'
nat_todo=5,
/
0.0 0.0 0.0
1 2 3 4 5
------------------
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
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