[QE-users] Computer dependent phonon frequencies
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Oct 9 15:58:53 CEST 2019
Computers are deterministic, even if sometimes it is not evident. Either
you did something different, or there is something different between the
two machines.
Paolo
On Wed, Oct 9, 2019 at 3:49 PM Jibiao Li <jibiaoli at foxmail.com> wrote:
> Dear Prof. Paolo Giannozzi,
>
> The two computers have the exact same OS (ubuntu), compilers (ifort),
> libraries, and parallel environments installed. It really strange why
> different results produced by the same inputs. Can anyone help me?
>
> Best
>
> ------------------
> *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>*
>
>
>
> ------------------ Original ------------------
> *From:* "p.giannozzi"<p.giannozzi at gmail.com>;
> *Date:* Wed, Oct 9, 2019 09:42 PM
> *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
> *Subject:* Re: [QE-users] Computer dependent phonon frequencies
>
> 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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>> users mailing list users at lists.quantum-espresso.org
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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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
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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