[Pw_forum] Original Symmetry Operations Not Satisfied

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Wed Dec 3 00:10:47 CET 2014


Dear Sai
I've opened your input file with xcrysden. I do not know the structure  
of your clay, but the structure contained in your file is *very*  
strange, and I doubt it is what you are tryng to simulate... Check the  
atom positions first of all!
HTH
Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Quoting Sai Kumar Ramadugu <sramadugu at gmail.com>:

> Dear All,
>
> I performing a relaxation of a monoclinic surface supercell of clay mineral.
> The system has Fe, Si, O, H atoms and I am using Hubbard U for Fe atom and
> according a previous paper (JPCC 2013, 117, 22800) I am using ferromagnetic
> ordering for Fe. The supercell has 116 atoms. After the first optimization
> cycle, there are NAN for forces and atomic coordinates and the job quits
> with "some of the original symmetry operations not satisfied" message. I
> read some of the previous threads on this but even after using nosym=true,
> I cannot prevent this outcome. I am using QE v. 5.1, USPP.
> Here is my input file:
>
> &CONTROL
>   pseudo_dir = '/import/u/u1/uaf/uasramadugu1/pseudo',
>   calculation  = 'relax',
>   prefix = 'nga1',
>   outdir = './tmp/',
>   restart_mode = 'restart',
> /
> &SYSTEM
>   ibrav = 0,
>   nat = 116,
>   ntyp = 4,
>   ecutwfc = 40,
>   ecutrho = 320,
>   occupations = 'smearing',
>   smearing = 'mv',
>   degauss = 0.02,
>   nspin = 2,
>   starting_magnetization(4) = 0.5,
>   lda_plus_u = .TRUE.
>   Hubbard_U(4) = 4.0,
>   nosym = .TRUE.
> /
> &ELECTRONS
>   conv_thr = 1.D-7,
>   mixing_beta = 0.20D0,
>   electron_maxstep = 200,
> /
> &IONS
> /
> ATOMIC_SPECIES
> Si  1.00  Si.pbe-n-rrkjus_psl.0.1.UPF
> O   1.00  O.pbe-rrkjus.UPF
> H   1.00  H.pbe-rrkjus_psl.0.1.UPF
> Fe  1.00  Fe.pbe-nd-rrkjus.UPF
> CELL_PARAMETERS {bohr}
> 18.4815288646   0               0
> -3.8055093495   39.4697757527   0
> 0.0             0              81.1208726003
> K_POINTS {automatic}
> 2 1 1 1 1 1
> ATOMIC_POSITIONS {Angstrom}
> Si    3.244236583   -0.172014720   -1.094825338
> Si    2.228369492    2.411697260    3.448017655
> O     2.736303038    5.113595723   -1.094825338
> O     2.736303038   -2.873913184    3.448017655
> O    -2.981392825    0.184537563   -0.467912953
> O    -3.997259916    2.768249543    4.074930040
> O    -2.473459279   -5.101072881   -0.467912953
> Si   -3.489326371   -2.517360901    4.074930040
> Si   -1.970779189   -5.092209359   -3.448018036
> O    -2.981392825   -2.563165356    1.094824954
> O    -2.473459279    0.138733107   -3.448018038
> O    -3.489326371    2.722445087    1.094824954
> O     3.244236583    5.067791268   -4.074930424
> O     3.244236583   -2.919717639    0.467912569
> Si    3.752170129   -0.217819176   -4.074930424
> Si    2.736303038    2.365892804    0.467912569
> O     1.484554833   -0.225310670   -1.467338541
> O     0.468687742    2.358401311    3.075504451
> O     0.976621287    5.060299774   -1.467338541
> O     0.976621287   -2.927209133    3.075504451
> O    -0.205843983   -2.106252953   -4.774528173
> Si   -1.221711074    0.477459027   -0.231685180
> Si   -2.237578166    3.061171007    4.311157813
> O    -0.713777529    3.179357491   -4.774528173
> O    -0.713777529   -4.808151417   -0.231685180
> O    -1.729644620   -2.224439436    4.311157813
> O    -0.205843983   -5.093581387   -3.075504835
> O    -1.221711074   -2.509869407    1.467338158
> Si   -0.713777529    0.192029056   -3.075504835
> Si   -1.729644620    2.775741037    1.467338158
> O     1.484554833    4.774869803   -4.311158196
> O     1.484554833   -3.212639104    0.231684797
> O     0.468687742   -0.628927124    4.774527789
> O     1.992488379   -0.510740641   -4.311158196
> O     0.976621287    2.072971340    0.231684797
> Si   -0.039245804    4.656683320    4.774527789
> Si    3.634300016    6.536830035   -4.592814486
> O     3.629046564   -1.396010889   -0.049971498
> O     2.613179472    1.187701091    4.492871495
> O     4.136980109    1.305887574   -4.592814491
> O     3.121113018    3.889599555   -0.049971498
> O     3.121113018   -4.097909353    4.492871495
> Si   -2.350335714   -3.922881168   -4.492871878
> Si   -3.366202805   -1.339169188    0.049971115
> O    -4.382069896    1.244542793    4.592814107
> O    -2.858269259    1.362729276   -4.492871878
> O    -3.874136351    3.946441256    0.049971115
> O    -3.874136351   -4.041067651    4.592814107
> O     4.179848986    3.963518711   -4.919899104
> Si    4.179848986   -4.023990196   -0.377056111
> Si    3.163981894   -1.440278216    4.165786881
> O     4.687782531   -1.322091733   -4.919899104
> O     3.671915440    1.261620248   -0.377056111
> O     2.656048349    3.845332228    4.165786881
> O    -2.901138136   -4.985131076   -2.066993745
> O    -3.917005227   -2.401419096    2.475849247
> O    -3.409071682    0.300479368   -2.066993745
> O    -4.424938773    2.884191348    2.475849247
> O    -2.901138136   -1.294901861   -4.165787265
> H    -3.917005227    1.288810119    0.377055728
> H    -4.932872319    3.872522099    4.919898721
> O    -2.398458040   -6.525844328   -4.165787266
> O    -3.409071682   -3.996800325    0.377055728
> O    -4.424938773   -1.413088344    4.919898721
> H     4.179848986   -0.333760981   -2.475849631
> H     3.163981894    2.249950999    2.066993362
> O     3.671915440    4.951849462   -2.475849631
> O     3.671915440   -3.035659445    2.066993362
> O     1.452047081    2.357458364   -2.743877369
> H     0.436179989    4.941170344    1.798965624
> H     1.959980626   -2.928152080   -2.743877369
> O     0.944113535   -0.344440100    1.798965624
> O    -1.189203322    2.894870467   -1.798966007
> O    -1.189203322   -5.092638441    2.743876985
> H    -0.681269776   -2.390739977   -1.798966007
> H    -1.697136868    0.192972003    2.743876985
> O    -0.665406237   -1.837117046   -0.825551760
> O    -1.681273329    0.746594934    3.717291232
> O    -1.173339783    3.448493397   -0.825551760
> O    -1.173339783   -4.539015510    3.717291232
> O     1.944117087   -3.481775011   -3.717291616
> O     0.928249996   -0.898063030    0.825551377
> O     1.436183541    1.803835433   -3.717291616
> O     0.420316450    4.387547413    0.825551377
> Fe    0.639355425   -3.993359982   -1.512766928
> Fe   -0.376511666   -1.409648002    3.030076065
> Fe    0.131421879    1.292250462   -1.512766928
> Fe   -0.884445212    3.875962442    3.030076065
> Fe    0.639355425   -1.325532075   -3.030076448
> Fe   -0.376511666    1.258179905    1.512766544
> Fe    0.131421879    3.960078369   -3.030076448
> Fe    0.131421879   -4.027430539    1.512766544
> H    -0.330486013   -1.370310935    4.983743911
> H    -0.380473528    0.085683105    4.755623060
> H    -0.658084122    5.576125416    4.713164954
> H    -0.652159651    3.742806044    4.628702666
> H    -4.427569708    3.782916231    5.904144710
> H    -3.602562722    1.472178451    5.349550961
> H    -3.633502006   -1.231158556    5.676621530
> H    -3.230548684   -3.888975775    5.484308909
> H     2.080475062    3.564355425    5.072355961
> H     1.955333207    0.980964115    5.362698017
> H     2.538530040   -1.610432101    5.066873837
> H     2.397170127   -4.136241468    5.333429287
> H     0.205066887    2.556899870   -4.755254151
> H     0.516960094   -2.927561392   -4.587160198
> H     0.654975044   -1.407396893   -4.826401650
> H    -0.023070297    4.048169258   -4.788300904
> H    -1.517074941   -3.838757062   -5.221363272
> H    -1.486326426   -6.574176125   -4.796485322
> H    -2.091934330    1.505338311   -5.283120860
> H    -2.257230613   -1.219591574   -5.066793073
> H     3.859525324   -1.289248815   -5.658147957
> H     3.530413611    1.325355867   -5.522221885
> H     3.397463119    4.028877693   -5.704565012
> H     3.132772235    6.610409095   -5.580314384
> -----
>
> The crash file writes the following:
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from checkallsym : error #         1
>      some of the original symmetry operations not satisfied
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Any suggestions could be of great help.
>
> Thanks for your time in advance.
>
> Regards
> Sai
>
> -------------
> Sai Ramadugu
> Post-Doctoral Scholar,
> Department of Chemistry,
> University of Iowa.


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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
    v. Salaria Km 29,300 - C.P. 10
    I 00015 - Monterotondo Stazione (RM)
    Tel + 39 06 90672836 - Fax +39 06 90672316
    E-mail: <giuseppe.mattioli at ism.cnr.it>




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