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 <[email protected]> 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: [email protected] <[email protected]>, [email protected] > <[email protected]>, [email protected] <[email protected]>* > *Homepage: https://www.researchgate.net/profile/Jibiao_Li > <https://www.researchgate.net/profile/Jibiao_Li>* > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > 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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