[QE-users] Computer dependent phonon frequencies
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Oct 9 15:42:54 CEST 2019
Hard to say with no knowledge (or even with the knowledge) of which
computers, compilers, libraries, parallel execution, ... produce strange
results.
Paolo
On Wed, Oct 9, 2019 at 2:19 PM Jibiao Li <jibiaoli at foxmail.com> wrote:
> 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 yznu.edu.cn>, jibiaoli at foxmail.com
> <jibiaoli at foxmail.com>, jibiao.li at hotmail.com <jibiao.li at hotmail.com>*
> *Homepage: https://www.researchgate.net/profile/Jibiao_Li
> <https://www.researchgate.net/profile/Jibiao_Li>*
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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