[Pw_forum] Mass of the atomic for relax
Álvaro Alves
asafis at yahoo.com.br
Mon Mar 17 20:17:30 CET 2008
Hi. The input file is this
&control
calculation = 'scf'
restart_mode= 'from_scratch'
prefix='cor'
tstress = .true.
tprnfor = .true.
outdir =
'/home/sgi/proj/proj394/asa/trabalhos/moleculas/Co/cor.scf.SpinOrbita'
pseudo_dir =
'/home/sgi/proj/proj394/asa/trabalhos/pseudo'
/
&system
occupations = 'smearing'
smearing = 'marzari-vanderbilt'
degauss = 0.03
lspinorb =.true.
noncolin =.true.
starting_magnetization(1) = 0.7
ibrav = 14
A = 7.4885
B = 13.275
C = 13.972
cosAB = -0.24209124
cosBC = -0.230389427
cosAC = -0.207228764
nat= 121
ntyp= 6
ecutwfc = 32
ecutrho = 256
/
&electrons
mixing_beta = 0.7
electron_maxstep = 1000
diagonalization = 'david'
/
&ions
/
ATOMIC_SPECIES
Co 58.933200 Co.rel-pz-n-rrkjus.UPF
C 12.011 C.pz-van_ak.UPF
H 1 H.pz-van_ak.UPF
O 15.9994 O.pz-van_ak.UPF
F 18.9984032 F.pz-van_asa.UPF
N 14.00674 N.pz-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Co 0.857901617 3.896296892 5.771713760
N -0.133901931 2.914913785 7.131467110
C 0.512323327 2.312632304 8.156469372
H 1.590783394 2.454319365 8.209323443
C -0.146689684 1.522631414 9.089433151
H 0.443582542 1.035453202 9.861419764
C -1.543778626 1.347502770 9.005941618
C -2.212053628 2.018851883 7.961903386
H -3.290564109 1.939463707 7.840398641
C -1.479395569 2.768607231 7.051510799
H -1.959123101 3.265217828 6.209766840
C -2.249363804 0.485460606 9.946525694
N -1.692517425 -0.568230087 10.617778193
O -0.511035292 -1.052731023 10.464343530
C -2.640639457 -1.082490382 11.686376871
C -2.233122622 -0.381285568 12.988119704
H -2.355218295 0.708031135 12.924052211
H -1.178474421 -0.608625882 13.197576199
H -2.842441011 -0.741281391 13.828167357
C -2.503103585 -2.591160979 11.833810767
H -2.671702947 -3.116991321 10.887167595
H -3.225077233 -2.955166580 12.578719178
H -1.493070049 -2.833502780 12.188937818
C -4.012042792 -0.602632730 11.115337956
C -4.648508841 -1.591572204 10.124481478
H -5.495176345 -1.093983078 9.638436767
H -5.041838777 -2.467077028 10.660695340
H -3.939190548 -1.926108182 9.354469544
C -5.019496612 -0.167916996 12.168089851
H -5.948415519 0.155992415 11.685641300
H -4.639309559 0.633591352 12.813086234
H -5.265861205 -1.030237515 12.801836808
O -4.396082024 1.490057143 9.890295523
N -3.566921754 0.587722882 10.280723584
N 1.848276626 4.874869788 4.408035026
C 3.190294518 5.043412068 4.498837987
H 3.670258428 4.564095649 5.350396325
C 3.920119899 5.790533163 3.584182159
H 4.995743160 5.887133881 3.719081697
C 3.251878372 6.431899382 2.520877909
C 1.858036743 6.236195093 2.428432874
H 1.266800603 6.704936703 1.645096197
C 1.202072777 5.451876260 3.368571189
H 0.126906512 5.288642580 3.309772648
C 3.955955034 7.287508793 1.572285588
N 5.277115264 7.195456167 1.247058634
O 6.112504916 6.305880530 1.651621190
C 5.716284502 8.382975076 0.404794955
C 6.732565653 7.951662770 -0.641342520
H 7.663488227 7.643047427 -0.153292247
H 6.973233741 8.813346405 -1.278304026
H 6.365479267 7.143473440 -1.285247867
C 6.342390022 9.385028679 1.387842649
H 7.190830963 8.899475884 1.880717475
H 5.631757769 9.722960566 2.153919788
H 6.729399266 10.257828607 0.843599528
C 4.344380120 8.851087929 -0.174170432
C 3.950142183 8.156206670 -1.483319048
H 2.895340757 8.380149744 -1.696001120
H 4.076828422 7.066970210 -1.428550505
H 4.560177334 8.525562458 -2.318965600
C 4.190394040 10.359314532 -0.311061113
H 3.181299381 10.588236437 -0.677465178
H 4.918033932 10.739339124 -1.041879309
H 4.339318098 10.879003748 0.642218706
N 3.393139286 8.326165612 0.885188639
O 2.201868172 8.796008087 1.021076875
O -0.236822841 3.106430230 4.392225133
C -0.166261094 1.897025761 3.951679190
C -1.252568283 1.492429460 3.010746446
C -1.282946116 0.234497764 2.380611091
H -0.488241497 -0.488897420 2.551840257
C -2.358030744 -0.128524125 1.567021433
H -2.377395577 -1.123651488 1.118328432
C -3.413831049 0.762278403 1.352969161
H -4.259414308 0.471262525 0.725961811
C -3.385440861 2.022890567 1.959428616
H -4.207290305 2.725198152 1.806208940
C -2.316084996 2.384909070 2.775870024
H -2.295449483 3.361917484 3.254881917
C 0.840837712 0.972143286 4.331748746
H 0.775539931 -0.053637209 3.978570662
C 1.912432217 1.289741614 5.161990659
C 2.897993128 0.164950967 5.524887844
F 4.198353495 0.524344513 5.281273419
F 2.815155205 -0.129945628 6.868634384
F 2.672021222 -1.005602390 4.844655992
O 2.206701159 2.402452148 5.725903081
O 1.952629799 4.684691046 7.153676356
C 1.885170907 5.896437920 7.588161803
C 2.968773042 6.307269931 8.528222639
C 4.037406987 5.420576199 8.762997384
H 4.019484202 4.441640711 8.288737739
C 5.104716569 5.788225873 9.579658874
H 5.931429211 5.091381473 9.732072620
C 5.125726168 7.049934810 10.183888050
H 5.969159046 7.345184777 10.811374359
C 4.064861332 7.935006419 9.970133623
H 4.079763383 8.931204157 10.417147401
C 2.991348430 7.566134248 9.157573086
H 2.188163200 8.282926923 8.994419753
C 0.883276521 6.823192055 7.199331543
H 0.946689446 7.849011492 7.554116247
C -0.191558588 6.505105598 6.372958195
C -1.170256724 7.635780181 6.010121668
O -0.490389889 5.391337467 5.814571875
F -1.087402273 7.926678183 4.664475736
F -2.473436844 7.282678536 6.254985860
F -0.939751690 8.804621482 6.686360338
N -0.305139549 -2.469276924 3.960957647
C -1.349910453 -2.961466177 4.120953040
C -2.645711810 -3.577132800 4.304470382
H -2.576927495 -4.380215797 5.051323950
H -2.978681383 -3.991146360 3.342873499
H -3.370987545 -2.834890806 4.661189302
N 5.092916052 -2.608102518 7.554796749
C 6.173513931 -2.193730280 7.412173477
C 7.520231110 -1.697077497 7.226701679
H 8.192076395 -2.163741956 7.959059572
H 7.543009224 -0.609759850 7.373679888
K_POINTS{automatic}
2 2 1 1 1 1
version 3.2
Álvaro
--- Paolo Giannozzi <giannozz at nest.sns.it> escreveu:
>
> On Mar 17, 2008, at 19:28 , Álvaro Alves wrote:
>
> > Hi. I'm trying to do a calculation with spin-orbit
> > coupling. However, in my input file always appears
> >
> > from setup : error # 1
> > gamma_only and noncolin not allowed.
> >
> > My grid is
> >
> > K_POINTS{automatic}
> > 2 1 1 0 0 0
> >
> > What can be happening?
>
> please provide the entire input data file and
> specify which
> version exhibits such behavior
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of
> Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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