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>
Electronic Steps are not Converging with optB88-vdW
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Yasheng
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Electronic Steps are not Converging with optB88-vdW
Last edited by Yasheng on Wed Jun 11, 2014 5:45 pm, edited 1 time in total.
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Electronic Steps are not Converging with optB88-vdW
An important tool for tuning the convergence is also SIGMA.
Last edited by admin on Thu Jun 12, 2014 8:00 am, edited 1 time in total.
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Yasheng
- Newbie
- Posts: 6
- Joined: Wed Dec 11, 2013 2:48 am
Electronic Steps are not Converging with optB88-vdW
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?
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?
Last edited by Yasheng on Thu Jun 12, 2014 10:00 am, edited 1 time in total.
-
Yasheng
- Newbie
- Posts: 6
- Joined: Wed Dec 11, 2013 2:48 am
Electronic Steps are not Converging with optB88-vdW
I changed to non spin polarized calculation, but it also didn't solve my problem.
Last edited by Yasheng on Thu Jun 12, 2014 6:17 pm, edited 1 time in total.