[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
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