[Pw_forum] Huge dispersion energy
Venkataramana Imandi
venkataramana.imandi at gmail.com
Sat Oct 10 15:06:20 CEST 2015
Dear QE users,
The geometry of methane molecule on the top of Iridium slab is relaxed.
In that relaxed geometry, methane molecule is sitting 4.32 angstroms on the
top of Iridium atom, which is exactly same as Henkelman results (prl,
86,664-667,2001).
The total energy of relaxed geometry is -5861698.6 kJ/mol. (val1)
I took that relaxed geometry coordinates and then I applied dispersion
interactions of that configuration only. (input file is attached,
Dispersion interactions with non-local functional)
The total energy with dispersion interactions is -5893444.5 kJ/mol. (val2)
The difference of val2 and val1 is -31745.9 kJ/mol.
Moreover, I used grimme-d2 dispersion interactions (commenting out
input_dft='vdw-df') , then total energy is -5876733.8 kJ/mol. (val3)
The difference of val3 and val1 is -15035.2 kJ/mol.
I want to reproduce the results of Henkelman. In these results the total
energy difference between with dispersion and without dispersion is roughly
10 kJ/mol.
I am unable to find out where the mistake is. are input parameters correct
in the input file (input file is attached).
Thanks in advance for any suggestions and help.
&control
calculation='scf',
prefix='ir_ch',
nstep=5000,
etot_conv_thr=1.0D-5,
forc_conv_thr=1.0D-4,
pseudo_dir = '/home/venkat/ORR1/PPS1'
/
&system
ibrav=0,
nat=77,
ntyp=3,
ecutwfc = 35.D0,
ecutrho=350.D0,
nosym=.true.,
occupations='smearing',
smearing='m-p',
degauss=0.07D0,
input_dft='vdw-df'
! vdw_corr='grimme-d2',
! london_s6=1.07
/
&electrons
electron_maxstep=2000,
diagonalization='david',
mixing_beta = 0.7D0,
conv_thr = 1.0D-8,
scf_must_converge=.true.
mixing_mode = 'local-TF' ,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
/
ATOMIC_SPECIES
C 12.0107 C.pw91-n-rrkjus_psl.0.1.UPF
H 1.00794 H.pw91-rrkjus_psl.0.1.UPF
Ir 192.217 Ir.pw91-n-rrkjus_psl.0.2.3.UPF
CELL_PARAMETERS angstrom
8.1437488 0.00000000 0.00000000
0.0000000 9.40359112 0.00000000
0.0000000 0.00000000 23.29868610
ATOMIC_POSITIONS angstrom
C 2.503115327 3.097048163 11.006076080
H 2.559820746 3.082197974 12.098882130
H 3.514431623 3.102156372 10.587895658
H 1.968544691 2.208651619 10.655809495
H 1.969648626 3.995188986 10.679852435
Ir 6.786984985 5.377327249 6.690210403
Ir 5.429761742 7.728578222 6.689802926
Ir 5.429746349 4.650752045 4.467294416
Ir 6.787041667 7.001529230 4.467393130
Ir 5.429722714 6.240972848 2.221357938
Ir 6.787038463 8.591738181 2.221368427
Ir 4.072711710 5.377961700 6.689813188
Ir 2.715081868 7.728500982 6.690023074
Ir 2.715156078 4.650646584 4.467806211
Ir 4.072348477 7.001642794 4.467556443
Ir 2.715176306 6.240724087 2.221365994
Ir 4.072433521 8.591776168 2.221423434
Ir 1.357573198 5.378108129 6.689576660
Ir 0.000492878 7.728616956 6.689942506
Ir 0.000525907 4.650701814 4.467367485
Ir 1.357873390 7.001703168 4.467414495
Ir 0.000608784 6.240914105 2.221325333
Ir 1.357921734 8.591831421 2.221404032
Ir 6.786998124 0.675884041 6.690188874
Ir 5.429896882 3.027018594 6.689570921
Ir 5.429772024 -0.051058629 4.467515860
Ir 6.787070082 2.299704238 4.467484822
Ir 5.429712380 1.539122018 2.221560696
Ir 6.787043197 3.889907517 2.221290932
Ir 4.072528886 0.675690271 6.689950314
Ir 2.715144414 3.026427071 6.690591842
Ir 2.715184457 -0.051003432 4.467559212
Ir 4.072256200 2.299934774 4.467754385
Ir 2.715207159 1.539060724 2.221195718
Ir 4.072485784 3.889991322 2.221325430
Ir 1.357730275 0.675696976 6.689663193
Ir 0.000402805 3.026907165 6.689722063
Ir 0.000465563 -0.051073916 4.467501695
Ir 1.358021383 2.299936261 4.467561579
Ir 0.000648125 1.539099393 2.221473282
Ir 1.357895673 3.890022499 2.221300840
Ir 6.787097597 5.514587239 -0.053952363
Ir 5.429839890 7.865526352 -0.054013090
Ir 5.429858365 4.753810264 -2.300201608
Ir 6.787129254 7.104615003 -2.300285157
Ir 5.429861628 6.377672836 -4.522696367
Ir 6.787164952 8.728667505 -4.522668683
Ir 4.072555282 5.514603378 -0.054059495
Ir 2.715247652 7.865432797 -0.054052327
Ir 2.715268974 4.753802500 -2.300196550
Ir 4.072605680 7.104724090 -2.300233141
Ir 2.715285443 6.377796366 -4.522582334
Ir 4.072611873 8.728652635 -4.522585040
Ir 1.357905576 5.514612078 -0.054088067
Ir 0.000614738 7.865518063 -0.054021354
Ir 0.000674468 4.753790149 -2.300199617
Ir 1.357948399 7.104749029 -2.300179393
Ir 0.000728657 6.377731702 -4.522632394
Ir 1.357977623 8.728636821 -4.522521749
Ir 6.787108599 0.812829365 -0.053922294
Ir 5.429809095 3.163686103 -0.054046362
Ir 5.429904914 0.052053316 -2.300169041
Ir 6.787129723 2.402910250 -2.300245521
Ir 5.429851128 1.675953619 -4.522630149
Ir 6.787162294 4.026862240 -4.522704329
Ir 4.072535289 0.812764973 -0.054035020
Ir 2.715242101 3.163709989 -0.054027559
Ir 2.715286429 0.051968519 -2.300226402
Ir 4.072562838 2.402884356 -2.300163576
Ir 2.715283877 1.675941416 -4.522610797
Ir 4.072578475 4.026812582 -4.522580048
Ir 1.357957951 0.812783022 -0.054064552
Ir 0.000656686 3.163662587 -0.054050148
Ir 0.000629358 0.052042760 -2.300145024
Ir 1.357985927 2.402907066 -2.300151863
Ir 0.000726255 1.675939186 -4.522594246
Ir 1.358007815 4.026800160 -4.522546893
K_POINTS gamma
venkataramana
PhD student
IIT Bombay
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