[Pw_forum] Original Symmetry Operations Not Satisfied
Sai Kumar Ramadugu
sramadugu at gmail.com
Tue Dec 2 19:20:15 CET 2014
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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