Developers, good day!
I have some problem with calculation, when I try to run neb.x witn DFT+U. I
attach input file.
Could you help me?
otput :
Parsing file: neb.in
Reading input from pw_1.in
file In.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 5P 4D renormalized
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
Reading input from pw_2.in
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine card_hubbard (2):
two occurrences
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Yours sincerely,
Kairat Kurmangaleev
researcher
Semenov Institute of Chemical Physics
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'restart'
string_method = 'neb',
nstep_path =450,
ds = 1.D0,
opt_scheme = "broyden",
num_of_images = 7,
CI_scheme = 'no-CI',
path_thr = 0.05D0,
first_last_opt = .TRUE.
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = "neb_O4_O5_neb_plusU"
pseudo_dir = "/home5/chph12/pseudo"
/
&SYSTEM
a = 1.01171e+01
b = 1.43077e+01
c = 2.99428e+01
ibrav = 8
nat = 82
ntyp = 2
ecutwfc =55,
occupations='smearing',
smearing='gaussian',
degauss=0.01,
tot_charge=0,
vdw_corr = 'grimme-d3'
/
&ELECTRONS
conv_thr = 1.0d-6,
mixing_beta =0.3,
electron_maxstep=200
/
&IONS
ion_dynamics = "bfgs"
/
ATOMIC_SPECIES
In 114.81800 In.pbe-dn-kjpaw_psl.1.0.0.UPF
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF
K_POINTS {automatic}
3 3 1 0 0 0
HUBBARD (ortho-atomic)
U In-4d 7.0
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
O 1.122287 2.447787 17.942813
O 6.180837 9.601657 17.942813
O 6.298185 6.316578 17.859835
O 1.239635 13.470448 17.859835
In 4.869529 4.581707 17.847430
In 9.928079 11.735577 17.847430
O 0.763899 5.980182 17.689394
O 5.822449 13.134052 17.689394
In 4.869529 0.763758 17.606416
In 9.928079 0.763758 17.606416
In 4.869529 7.917628 17.606416
In 9.928079 7.917628 17.606416
O 3.916610 2.701205 17.523439
O 8.975160 9.855075 17.523439
In 9.928079 4.099679 17.365403
In 4.869529 11.253550 17.365403
O 8.499424 2.364809 17.352998
O 3.440874 9.518679 17.352998
O 3.558222 6.233600 17.270020
O 8.616772 13.387470 17.270020
In 2.340254 2.311212 16.058963
In 7.398804 9.465082 16.058963
O 6.298185 1.017177 16.005366
O 1.239635 8.171047 16.005366
O 5.822449 4.257716 15.966928
O 0.763899 11.411586 15.966928
O 8.616772 7.581232 15.922388
O 3.558222 0.427362 15.922388
In 7.057959 6.129161 15.817949
In 1.999409 6.129161 15.817949
In 7.057959 13.283031 15.817949
In 1.999409 13.283031 15.817949
O 8.616772 4.677090 15.713510
O 3.558222 11.830960 15.713510
O 0.763899 0.846736 15.668970
O 5.822449 8.000606 15.668970
O 1.239635 4.087275 15.630532
O 6.298185 11.241145 15.630532
In 7.398804 2.793240 15.576935
In 2.340254 9.947110 15.576935
O 3.558222 6.024722 14.365878 0 0 0
O 8.616772 13.178592 14.365878 0 0 0
O 3.440874 2.739643 14.282900 0 0 0
O 8.499424 9.893513 14.282900 0 0 0
In 4.869529 1.004772 14.270495 0 0 0
In 9.928079 8.158642 14.270495 0 0 0
O 8.975160 2.403247 14.112459 0 0 0
O 3.916610 9.557117 14.112459 0 0 0
In 4.869529 4.340693 14.029481 0 0 0
In 9.928079 4.340693 14.029481 0 0 0
In 4.869529 11.494563 14.029481 0 0 0
In 9.928079 11.494563 14.029481 0 0 0
O 0.763899 6.278140 13.946504 0 0 0
O 5.822449 13.432010 13.946504 0 0 0
In 4.869529 7.676614 13.788468 0 0 0
In 9.928079 0.522744 13.788468 0 0 0
O 6.298185 5.941744 13.776063 0 0 0
O 1.239635 13.095614 13.776063 0 0 0
O 6.180837 2.656665 13.693085 0 0 0
O 1.122287 9.810535 13.693085 0 0 0
In 2.340254 5.888147 12.482028 0 0 0
In 7.398804 13.042017 12.482028 0 0 0
O 8.499424 4.594112 12.428431 0 0 0
O 3.440874 11.747982 12.428431 0 0 0
O 8.975160 7.834651 12.389993 0 0 0
O 3.916610 0.680781 12.389993 0 0 0
O 1.122287 4.004297 12.345453 0 0 0
O 6.180837 11.158167 12.345453 0 0 0
In 2.681100 2.552226 12.241014 0 0 0
In 7.739650 2.552226 12.241014 0 0 0
In 2.681100 9.706096 12.241014 0 0 0
In 7.739650 9.706096 12.241014 0 0 0
O 1.122287 1.100155 12.136575 0 0 0
O 6.180837 8.254025 12.136575 0 0 0
O 3.916610 4.423671 12.092035 0 0 0
O 8.975160 11.577541 12.092035 0 0 0
O 3.440874 7.664210 12.053597 0 0 0
O 8.499424 0.510340 12.053597 0 0 0
In 7.398804 6.370175 12.000000 0 0 0
In 2.340254 13.524045 12.000000 0 0 0
O 5.210000 6.316578 22.000000
O 4.090000 6.316578 22.000000
LAST_IMAGE
ATOMIC_POSITIONS {angstrom}
O 1.1367822384 2.4228759785 18.0397950990
O 6.2697623097 9.6795378298 18.0505017956
O 6.6116450918 6.5496013814 17.9993199575
O 1.2033208191 13.3660966524 18.0071719962
In 5.0551112992 4.2624138145 18.0637016027
In 9.9177513559 11.7981377849 17.7902078797
O 0.5602030381 6.0172786454 17.7927066723
O 5.6403796206 13.1154719462 17.9664456229
In 4.8823635641 0.6349601071 17.5946359946
In 9.9260484923 0.7836803584 17.6350808358
In 4.9395804226 8.0930931081 17.6753165304
In 9.9618092407 7.9290697275 17.5935318952
O 4.0522658085 2.4626509938 17.9300336279
O 9.1675210287 9.8413847614 17.8767752269
In 9.9630562713 4.0463854599 17.4537187207
In 4.9112035836 11.2463329120 17.4378668344
O 8.5058912353 2.4390653229 17.5217253618
O 3.4617504593 9.6562402323 17.5628112709
O 3.6546266813 6.4002295576 17.3089817335
O 8.5697884959 13.3871888317 17.4858982215
In 2.3765586523 2.3256000120 16.2300495668
In 7.4592019755 9.5338966536 16.2041079964
O 6.3296053703 0.9979574345 16.0231645277
O 1.2960729041 8.1751218241 16.0169953251
O 5.8211142339 4.2785709913 16.0657656257
O 0.7862609349 11.3705577285 15.9744725466
O 8.6037367014 7.6679237090 15.9786946327
O 3.5233523223 0.4581835677 15.9678826468
In 7.0599373596 6.1442074684 15.8449423146
In 1.9991689019 6.1192136159 15.8972323333
In 7.1323968883 13.2896848591 15.9234278163
In 1.9671012424 13.2817699357 15.8935812380
O 8.6124873169 4.6880287262 15.7412020738
O 3.5596890464 11.8485421676 15.7510154232
O 0.7822053889 0.8270923625 15.6838064908
O 5.8552980508 7.9984690074 15.7032242768
O 1.2789905760 4.1139171838 15.7505113729
O 6.3401012783 11.3051258485 15.7423101740
In 7.4597602563 2.8007068729 15.6890849297
In 2.4250762916 9.9528809183 15.6874684361
O 3.5582220000 6.0247220000 14.3658780000 0 0 0
O 8.6167720000 13.1785920000 14.3658780000 0 0 0
O 3.4408740000 2.7396430000 14.2829000000 0 0 0
O 8.4994240000 9.8935130000 14.2829000000 0 0 0
In 4.8695290000 1.0047720000 14.2704950000 0 0 0
In 9.9280790000 8.1586420000 14.2704950000 0 0 0
O 8.9751600000 2.4032470000 14.1124590000 0 0 0
O 3.9166100000 9.5571170000 14.1124590000 0 0 0
In 4.8695290000 4.3406930000 14.0294810000 0 0 0
In 9.9280790000 4.3406930000 14.0294810000 0 0 0
In 4.8695290000 11.4945630000 14.0294810000 0 0 0
In 9.9280790000 11.4945630000 14.0294810000 0 0 0
O 0.7638990000 6.2781400000 13.9465040000 0 0 0
O 5.8224490000 13.4320100000 13.9465040000 0 0 0
In 4.8695290000 7.6766140000 13.7884680000 0 0 0
In 9.9280790000 0.5227440000 13.7884680000 0 0 0
O 6.2981850000 5.9417440000 13.7760630000 0 0 0
O 1.2396350000 13.0956140000 13.7760630000 0 0 0
O 6.1808370000 2.6566650000 13.6930850000 0 0 0
O 1.1222870000 9.8105350000 13.6930850000 0 0 0
In 2.3402540000 5.8881470000 12.4820280000 0 0 0
In 7.3988040000 13.0420170000 12.4820280000 0 0 0
O 8.4994240000 4.5941120000 12.4284310000 0 0 0
O 3.4408740000 11.7479820000 12.4284310000 0 0 0
O 8.9751600000 7.8346510000 12.3899930000 0 0 0
O 3.9166100000 0.6807810000 12.3899930000 0 0 0
O 1.1222870000 4.0042970000 12.3454530000 0 0 0
O 6.1808370000 11.1581670000 12.3454530000 0 0 0
In 2.6811000000 2.5522260000 12.2410140000 0 0 0
In 7.7396500000 2.5522260000 12.2410140000 0 0 0
In 2.6811000000 9.7060960000 12.2410140000 0 0 0
In 7.7396500000 9.7060960000 12.2410140000 0 0 0
O 1.1222870000 1.1001550000 12.1365750000 0 0 0
O 6.1808370000 8.2540250000 12.1365750000 0 0 0
O 3.9166100000 4.4236710000 12.0920350000 0 0 0
O 8.9751600000 11.5775410000 12.0920350000 0 0 0
O 3.4408740000 7.6642100000 12.0535970000 0 0 0
O 8.4994240000 0.5103400000 12.0535970000 0 0 0
In 7.3988040000 6.3701750000 12.0000000000 0 0 0
In 2.3402540000 13.5240450000 12.0000000000 0 0 0
O 6.6783987925 5.3526967045 18.8562396378
O 3.4786126884 5.5691019363 18.5355605922
END_POSITIONS
END_ENGINE_INPUT
END_______________________________________________
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