My Community

Hi All,
I have some trouble with running optB88-vdw. I want to calculate adsorption of one metaloarganic molecule on Cu(111) surface. I run it with PBE, PBE-D3 and vdW-DF2 successfully. However, when I try optB88-vdW, electronic step is not converging.
I changed IBRION, ALGO, IALGO, POTIM, ISMEAR and mixing parameters. But the problem is still there. I increased the NELM to 120, and it is still not converging.

my INPUT file


SYSTEM = Cu(111) surface
ISTART = 0
ISYM=0
LREAL = True
LVTOT = True
IBRION = 2
ENCUT=450
NSW = 600
ISIF=2
IALGO=38
ISPIN = 2
EDIFF = 0.0001
EDIFFG = -0.02
NPAR=72
GGA = BO
PARAM1 = 0.1833333333
PARAM2 = 0.2200000000
LUSE_VDW = .TRUE.
AGGAC = 0.0000

Do you have any idea to get rid of this problem.

With many thanks.

YM




<span class='smallblacktext'>[ Edited ]</span>

An important tool for tuning the convergence is also SIGMA.

I changed SIGMA =0.2, 0.1, 0.05, 0.01 and I also changed ISMAR=0,1,2.
No sign of converging. As I stated before it was perfectly fine with PBE and other vdw methods.

here is one of OSZICAR file


N E dE d eps ncg rms rms(c)
DAV: 1 0.144721143866E+05 0.14472E+05 -0.59557E+05 4320 0.161E+03
DAV: 2 0.166469096683E+04 -0.12807E+05 -0.12227E+05 4320 0.366E+02
DAV: 3 -0.808467780449E+02 -0.17455E+04 -0.15431E+04 4464 0.185E+02
DAV: 4 -0.176796921624E+03 -0.95950E+02 -0.94331E+02 4824 0.612E+01
DAV: 5 -0.178853557397E+03 -0.20566E+01 -0.20541E+01 4896 0.807E+00 0.119E+02
DAV: 6 -0.206497776873E+03 -0.27644E+02 -0.32834E+03 5256 0.130E+02 0.741E+01
DAV: 7 -0.714944835092E+02 0.13500E+03 -0.18231E+03 5040 0.667E+01 0.448E+01
DAV: 8 -0.234824140057E+02 0.48012E+02 -0.86494E+02 5400 0.281E+01 0.272E+01
DAV: 9 -0.309916565887E+02 -0.75092E+01 -0.75417E+00 5256 0.185E+01 0.235E+01
DAV: 10 -0.330549135944E+02 -0.20633E+01 -0.62806E+00 6192 0.217E+01 0.205E+01
DAV: 11 -0.387292199659E+02 -0.56743E+01 -0.14071E+01 5472 0.333E+01 0.205E+01
DAV: 12 -0.498192019560E+02 -0.11090E+02 -0.16893E+01 5904 0.482E+01 0.195E+01
DAV: 13 -0.606803909904E+02 -0.10861E+02 -0.12924E+01 6408 0.309E+01 0.220E+01
DAV: 14 -0.591721391841E+02 0.15083E+01 -0.45777E+02 5472 0.670E+00 0.211E+01
DAV: 15 -0.120841668472E+03 -0.61670E+02 -0.94414E+02 6336 0.290E+00 0.259E+01
DAV: 16 -0.606790570966E+02 0.60163E+02 -0.65343E+02 5328 0.223E+00 0.226E+01
DAV: 17 -0.581164568517E+02 0.25626E+01 -0.55740E+02 4896 0.211E+00 0.226E+01
DAV: 18 -0.556898302560E+02 0.24266E+01 -0.45556E+02 4896 0.250E+00 0.106E+01
DAV: 19 -0.202688142476E+04 -0.19712E+04 -0.15925E+04 7848 0.621E+00 0.332E+01
DAV: 20 -0.229101368338E+03 0.17978E+04 -0.30919E+03 5112 0.512E+00 0.355E+01
DAV: 21 -0.580515483085E+02 0.17105E+03 -0.13733E+03 5184 0.278E+00 0.208E+01
DAV: 22 -0.999998076215E+03 -0.94195E+03 -0.74913E+03 5904 0.197E+00 0.311E+01
DAV: 23 -0.120887315187E+03 0.87911E+03 -0.18038E+03 4752 0.197E+00 0.316E+01
DAV: 24 -0.578062295688E+02 0.63081E+02 -0.12057E+03 4464 0.242E+00 0.770E+00
DAV: 25 -0.156372071984E+03 -0.98566E+02 -0.78308E+02 6984 0.816E+00 0.429E+01
DAV: 26 -0.615096706032E+02 0.94862E+02 -0.21818E+03 4824 0.652E+00 0.195E+01
DAV: 27 -0.462131976653E+03 -0.40062E+03 -0.40625E+03 5688 0.345E+00 0.283E+01
DAV: 28 -0.126745288178E+03 0.33539E+03 -0.16491E+03 5472 0.511E+00 0.438E+01
DAV: 29 -0.573806269952E+02 0.69365E+02 -0.20099E+03 4392 0.517E+00 0.818E+00
DAV: 30 -0.590986161889E+02 -0.17180E+01 -0.43197E+00 5616 0.772E+00 0.490E+00
DAV: 31 -0.685295914024E+02 -0.94310E+01 -0.77961E-01 6336 0.561E+00 0.220E+01
DAV: 32 -0.123222039994E+03 -0.54692E+02 -0.90560E+02 5328 0.198E+00 0.364E+01
DAV: 33 -0.622906121222E+02 0.60931E+02 -0.14102E+03 4824 0.271E+00 0.192E+01
DAV: 34 -0.588393765928E+02 0.34512E+01 -0.40967E+02 4608 0.130E+00 0.437E+00
DAV: 35 -0.715100826960E+02 -0.12671E+02 -0.18071E+00 6840 0.400E+00 0.286E+01
DAV: 36 -0.585564390478E+02 0.12954E+02 -0.92945E+02 5112 0.260E+00 0.436E+00
DAV: 37 -0.502283874069E+03 -0.44373E+03 -0.33201E+03 7056 0.247E+00 0.454E+01
DAV: 38 -0.252772275975E+04 -0.20254E+04 -0.26575E+04 5328 0.406E+00 0.598E+01
DAV: 39 -0.127262762692E+03 0.24005E+04 -0.46906E+03 5400 0.535E+00 0.228E+01
DAV: 40 -0.101271635495E+03 0.25991E+02 -0.92053E+02 4824 0.121E+00 0.321E+01
DAV: 41 -0.206228526734E+04 -0.19610E+04 -0.20069E+04 5400 0.196E+00 0.407E+01
DAV: 42 -0.782079148292E+03 0.12802E+04 -0.84666E+03 4968 0.252E+00 0.544E+01
DAV: 43 -0.333479080913E+04 -0.25527E+04 -0.35480E+04 5040 0.492E+00 0.704E+01
DAV: 44 -0.174104047918E+04 0.15938E+04 -0.25539E+04 5256 0.116E+01 0.782E+01
DAV: 45 -0.303352021375E+03 0.14377E+04 -0.95368E+03 4752 0.113E+01 0.503E+01
DAV: 46 -0.123344310246E+03 0.18001E+03 -0.31092E+03 4680 0.539E+00 0.438E+01
DAV: 47 -0.951287601940E+03 -0.82794E+03 -0.10345E+04 5184 0.386E+00 0.494E+01
DAV: 48 -0.110941173472E+04 -0.15812E+03 -0.12451E+04 5472 0.407E+00 0.591E+01
DAV: 49 -0.791697456378E+03 0.31771E+03 -0.11459E+04 5760 0.733E+00 0.574E+01
DAV: 50 -0.467493470214E+03 0.32420E+03 -0.72835E+03 4896 0.907E+00 0.726E+01
DAV: 51 -0.343414804810E+03 0.12408E+03 -0.93880E+03 5544 0.134E+01 0.557E+01
DAV: 52 -0.215506666092E+03 0.12791E+03 -0.48083E+03 4824 0.797E+00 0.446E+01
DAV: 53 -0.904010145830E+03 -0.68850E+03 -0.10607E+04 5112 0.653E+00 0.557E+01
DAV: 54 -0.153949509838E+03 0.75006E+03 -0.44862E+03 4896 0.607E+00 0.361E+01
DAV: 55 -0.363833085549E+03 -0.20988E+03 -0.49304E+03 4464 0.390E+00 0.386E+01
DAV: 56 -0.525600792365E+03 -0.16177E+03 -0.59942E+03 6480 0.394E+00 0.433E+01
DAV: 57 -0.967861086977E+03 -0.44226E+03 -0.11011E+04 4968 0.324E+00 0.729E+01
DAV: 58 -0.502028295002E+04 -0.40524E+04 -0.55437E+04 5400 0.982E+00 0.732E+01
DAV: 59 -0.238007676807E+04 0.26402E+04 -0.31415E+04 6048 0.965E+00 0.765E+01
DAV: 60 -0.497499628390E+03 0.18826E+04 -0.11591E+04 5256 0.174E+01
1 F= -.49749963E+03 E0= -.49733541E+03 d E =-.497500E+03 mag= 14.3758
N E dE d eps ncg rms rms(c)
DAV: 1 -0.278586740893E+04 -0.40579E+03 -0.31878E+04 5544 0.458E+01 0.699E+01
DAV: 2 -0.428451807297E+03 0.23574E+04 -0.10334E+04 5112 0.499E+01 0.888E+01

I can see that using smaller SIGMA makes the fluctuation of energy smaller. But it still doesn't work for converging electronic step in my case.

Any other suggestions?

I changed to non spin polarized calculation, but it also didn't solve my problem.