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si.supercell_3_neb.in
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si.supercell_3_neb.in
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BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 150,
ds = 1.D0,
opt_scheme = "broyden",
num_of_images = 10,
CI_scheme = 'no-CI',
path_thr = 0.05D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = "silicon"
pseudo_dir = '~/download/SSSP_precision_pseudos/',
outdir='/scratch/anonymous/tempdir_neb_si_diffuse/'
/
&system
ibrav= 1, celldm(1) = 20.6713816318, nat=63, ntyp=1,
ecutwfc=40,
ecutrho=160,
/
&ELECTRONS
mixing_beta = 0.7
conv_thr = 1.0d-8
electron_maxstep=120
/
&IONS
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
K_POINTS automatic
4 4 4 1 1 1
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS (alat)
Si 0.000000017 -0.000000033 0.000000024
Si 0.500000039 -0.000000011 0.000000018
Si -0.000000045 0.500000026 -0.000000065
Si 0.500000042 0.500000031 -0.000000019
Si 0.250372509 0.250372481 -0.000140132
Si 0.749627544 0.250372520 0.000140064
Si 0.250372539 0.749627504 0.000140111
Si 0.749627511 0.749627539 -0.000140086
Si 0.125050773 0.125050704 0.125050717
Si 0.625071058 0.126079823 0.126079823
Si 0.126079730 0.625071015 0.126079735
Si 0.624821191 0.624821142 0.125551716
Si 0.375178883 0.375178860 0.125551665
Si 0.873920262 0.374929003 0.126079748
Si 0.374929044 0.873920172 0.126079846
Si 0.874949282 0.874949252 0.125050762
Si 0.250372517 -0.000140123 0.250372514
Si 0.749627527 0.000140068 0.250372524
Si 0.253281268 0.500311363 0.253281332
Si 0.746718701 0.499688599 0.253281397
Si 0.500311474 0.253281507 0.253281485
Si -0.000140094 0.250372452 0.250372449
Si 0.499688610 0.746718544 0.253281511
Si 0.000140092 0.749627490 0.250372522
Si 0.375178898 0.125551694 0.375178862
Si 0.873920228 0.126079782 0.374928999
Si 0.382848008 0.617151757 0.382848265
Si 0.874448331 0.624821162 0.375178911
Si 0.617151792 0.382848473 0.382848420
Si 0.125551611 0.375178814 0.375178867
Si 0.624821222 0.874448265 0.375178947
Si 0.126079744 0.873920234 0.374929011
Si -0.000000045 -0.000000011 0.500000013
Si 0.500000048 0.000000004 0.500000027
Si -0.000000006 0.499999998 0.500000039
Si 0.253281326 0.253281335 0.500311390
Si 0.746718672 0.253281458 0.499688575
Si 0.253281291 0.746718668 0.499688664
Si 0.746718575 0.746718491 0.500311528
Si 0.126079748 0.126079746 0.625071033
Si 0.624821212 0.125551743 0.624821125
Si 0.125551621 0.624821160 0.624821211
Si 0.617151398 0.617151259 0.617151215
Si 0.382848093 0.382848272 0.617151747
Si 0.874448310 0.375178895 0.624821204
Si 0.375178904 0.874448303 0.624821182
Si 0.873920199 0.873920195 0.625071024
Si 0.250372530 0.000140122 0.749627532
Si 0.749627531 -0.000140088 0.749627514
Si 0.253281342 0.499688632 0.746718663
Si 0.746718544 0.500311565 0.746718465
Si 0.499688650 0.253281497 0.746718553
Si 0.000140095 0.250372493 0.749627524
Si 0.500311539 0.746718436 0.746718413
Si -0.000140109 0.749627559 0.749627561
Si 0.374929064 0.126079822 0.873920190
Si 0.874949300 0.125050713 0.874949284
Si 0.375178913 0.624821183 0.874448270
Si 0.873920165 0.625071046 0.873920183
Si 0.624821234 0.375178955 0.874448254
Si 0.126079761 0.374928989 0.873920231
Si 0.625071006 0.873920166 0.873920152
Si 0.125050780 0.874949280 0.874949288
LAST_IMAGE
ATOMIC_POSITIONS (alat)
Si 0.000038912 0.000038872 -0.000038929
Si 0.500069939 0.001087936 -0.001087977
Si 0.001087959 0.500069966 -0.001087968
Si 0.499789281 0.499789315 -0.000484205
Si 0.250185220 0.250185212 -0.000545377
Si 0.748939882 0.249971952 -0.001097504
Si 0.249971983 0.748939892 -0.001097534
Si 0.749961086 0.749961112 -0.000048476
Si 0.125392074 0.125392035 0.125153081
Si 0.624652321 0.125402450 0.124857284
Si 0.125402487 0.624652361 0.124857271
Si 0.624638294 0.624638333 0.125159867
Si 0.374962489 0.374962494 0.125047971
Si 0.875015093 0.374995300 0.124984889
Si 0.374995296 0.875015078 0.124984881
Si 0.874986074 0.874986075 0.125013930
Si 0.249971968 0.001097456 0.251060115
Si 0.749961069 0.000048448 0.250038925
Si 0.250157189 0.499794176 0.250555807
Si 0.748950246 0.500036932 0.251049751
Si 0.499794149 0.250157175 0.250555812
Si 0.001097483 0.249971935 0.251060108
Si 0.500036897 0.748950258 0.251049767
Si 0.000048480 0.749961099 0.250038915
Si 0.374684663 0.128267851 0.378331319
Si 0.875142693 0.125402449 0.375347698
Si 0.375270141 0.621740522 0.378259472
Si 0.874840136 0.624638321 0.375361725
Si 0.621740533 0.375270121 0.378259455
Si 0.128267839 0.374684702 0.378331303
Si 0.624638258 0.874840154 0.375361743
Si 0.125402502 0.875142671 0.375347709
Si 0.001087957 0.001087921 0.499930072
Si 0.499789249 0.000484245 0.500210758
Si 0.000484221 0.499789294 0.500210743
Si 0.257851924 0.257851948 0.507865526
Si 0.749444156 0.250157182 0.500205865
Si 0.250157209 0.749444136 0.500205881
Si 0.748950214 0.748950248 0.499963120
Si 0.128287002 0.128286998 0.624716843
Si 0.621668631 0.128267889 0.625315361
Si 0.128267899 0.621668626 0.625315363
Si 0.621740502 0.621740514 0.624729870
Si 0.492298516 0.492298498 0.507701464
Si 0.874952011 0.374962488 0.625037523
Si 0.374962482 0.874952015 0.625037525
Si 0.875015089 0.875015078 0.625004738
Si 0.250185250 0.000545406 0.749814760
Si 0.748939858 0.001097490 0.750028040
Si 0.257852003 0.492134375 0.742148065
Si 0.749444180 0.499794174 0.749842817
Si 0.492134411 0.257852010 0.742148088
Si 0.000545387 0.250185223 0.749814775
Si 0.499794128 0.749444157 0.749842810
Si 0.001097533 0.748939882 0.750028033
Si 0.375283155 0.128287010 0.871713001
Si 0.874846916 0.125392059 0.874607911
Si 0.374684674 0.621668656 0.871732140
Si 0.875142714 0.624652359 0.874597518
Si 0.621668679 0.374684719 0.871732168
Si 0.128287004 0.375283139 0.871713004
Si 0.624652301 0.875142685 0.874597504
Si 0.125392111 0.874846927 0.874607889
END_POSITIONS
END_ENGINE_INPUT
END