Hello, all,
I am doing some tests of B3LYP xc function in VASP. My test case is O single atom in a box (10A*10A*10A). Only Gamma point is used. Here is my INCAR file.
=====================================
ENCUT = 600.0
NELM = 40
NELMDL= 5
EDIFF = 1E-5
NSW = 0
ISMEAR = 0
SIGMA = 0.1
PREC = High
ISPIN = 2
ISYM = 1
IBRION = -1
#LWAVE = .F.
#LCHARG = .F.
LREAL= .False.
LPLANE = .TRUE.
ISIF = 2
VOSKOWN = 1
GGA=B3
LHFCALC = .TRUE.
AEXX=0.2
AGGAX=0.72
AGGAC=0.81
ALDAC=0.19
ALGO = D
TIME = 0.4
PRECFOCK = Normal
ADDGRID = .TRUE.
==============================
The energy fluctuates largely, as shown in the OSZICAR file:
================================
DAV: 1 0.315610019315E+02 0.31561E+02 -0.30072E+03 32 0.201E+02
DAV: 2 0.763401275504E+01 -0.23927E+02 -0.23257E+02 32 0.181E+01
DAV: 3 0.273989843681E+01 -0.48941E+01 -0.48656E+01 32 0.150E+01
DAV: 4 0.239947561561E+01 -0.34042E+00 -0.32481E+00 32 0.395E+00
DAV: 5 0.237233240282E+01 -0.27143E-01 -0.26949E-01 32 0.114E+00
SDA: 6 -0.119153246457E+02 -0.14288E+02 0.64865E+02 32 -0.162E+03 0.000E+00
DMP: 7 0.292985041860E+03 0.30490E+03 -0.21288E+02 32 0.531E+02 0.400E+00
DMP: 8 0.254716317768E+03 -0.38269E+02 -0.37059E+02 32 0.367E+02 0.146E+03
DMP: 9 0.153444569699E+03 -0.10127E+03 -0.10415E+03 32 0.508E+02 0.549E+03
DMP: 10 0.297744055250E+01 -0.15047E+03 -0.94096E+01 32 0.509E+02-0.717E+02
DMP: 11 0.105640726887E+02 0.75866E+01 -0.64291E+01 32 0.207E+02-0.121E+02
DMP: 12 0.372720400043E+02 0.26708E+02 0.93915E+02 32 -0.231E+03-0.933E+01
DMP: 13 0.353541112136E+03 0.31627E+03 -0.56257E+01 32 0.158E+02-0.459E+01
DMP: 14 0.348385123724E+03 -0.51560E+01 -0.44508E+01 32 0.718E+01 0.103E+02
DMP: 15 0.320700575598E+03 -0.27685E+02 -0.60360E+02 32 0.411E+02 0.287E+03
DMP: 16 0.997880725446E+02 -0.22091E+03 -0.68896E+02 32 0.198E+03-0.687E+02
============================
It ends here with an error message:
ERROR in subspace rotation PSSYEVX: I2,IFAIL= 1 40
I have tried AMIX BMIX with small number, but it doesn't work.
If I do spin-unpolarized calculation, it is converging well. I guess this is possibly related to spin.
I am wondering if anybody has this issue before? Thanks in advance.
<span class='smallblacktext'>[ Edited ]</span>
B3LYP calculation of single O atom does not converge.
Moderators: Global Moderator, Moderator
B3LYP calculation of single O atom does not converge.
Last edited by ynwu on Thu Apr 19, 2012 12:42 am, edited 1 time in total.
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B3LYP calculation of single O atom does not converge.
please try to use the Davidson algorithm and start with the correct spin multiplet configuration (NUPDOWN = 2)
Last edited by admin on Tue Apr 24, 2012 1:56 pm, edited 1 time in total.
B3LYP calculation of single O atom does not converge.
I tried IALGO=38 and NUPDOWN =2. It works, though convergence is slow.
But it does not work with a prec=Medium. Following is the OSZICAR. I am wondering if B3LYP is that sensitive to prec setting. I have tried HSE06 and PBE0 functional, and they don't have this problem.
==========================
N E dE d eps ncg rms rms(c)
DAV: 1 0.285851701248E+02 0.28585E+02 -0.96315E+02 64 0.177E+02
DAV: 2 0.199928448312E+01 -0.26586E+02 -0.26564E+02 128 0.212E+01
DAV: 3 0.321160311665E+00 -0.16781E+01 -0.16476E+01 64 0.102E+01
DAV: 4 0.298092536617E+00 -0.23068E-01 -0.23048E-01 96 0.138E+00
DAV: 5 -0.149167095703E+02 -0.15215E+02 -0.46488E+00 64 0.553E+00 0.993E-01
DAV: 6 -0.150281531433E+02 -0.11144E+00 -0.18193E-01 64 0.125E+00 0.128E+00
DAV: 7 -0.153127537253E+02 -0.28460E+00 -0.16718E-02 80 0.440E-01 0.576E+00
DAV: 8 -0.164264644560E+02 -0.11137E+01 -0.36374E-01 64 0.166E+00 0.491E+00
DAV: 9 -0.164797183830E+02 -0.53254E-01 -0.67111E-02 80 0.831E-01 0.412E+00
DAV: 10 -0.164847792291E+02 -0.50608E-02 -0.39417E-02 96 0.574E-01 0.351E+00
DAV: 11 -0.164735870102E+02 0.11192E-01 -0.25664E-02 64 0.431E-01 0.304E+00
DAV: 12 -0.164575372974E+02 0.16050E-01 -0.16290E-02 64 0.331E-01 0.266E+00
DAV: 13 -0.164414276576E+02 0.16110E-01 -0.10116E-02 64 0.267E-01 0.234E+00
DAV: 14 -0.164270017621E+02 0.14426E-01 -0.63849E-03 64 0.220E-01 0.207E+00
DAV: 15 -0.164148163114E+02 0.12185E-01 -0.42587E-03 64 0.209E-01 0.183E+00
DAV: 16 -0.164047145947E+02 0.10102E-01 -0.34907E-03 64 0.232E-01 0.162E+00
DAV: 17 -0.164068709083E+02 -0.21563E-02 -0.27494E-03 64 0.220E-01 0.183E+00
DAV: 18 -0.166366224149E+04 -0.16473E+04 -0.16376E+04 96 0.200E+00 0.315E+01
DAV: 19 -0.210591773995E+06 -0.20893E+06 -0.19841E+06 128 0.560E+01 0.925E+01
DAV: 20 -0.126283551993E+07 -0.10522E+07 -0.11528E+07 64 0.161E+04 0.118E+02
=============================
<span class='smallblacktext'>[ Edited Wed Apr 25 2012, 05:56PM ]</span>
But it does not work with a prec=Medium. Following is the OSZICAR. I am wondering if B3LYP is that sensitive to prec setting. I have tried HSE06 and PBE0 functional, and they don't have this problem.
==========================
N E dE d eps ncg rms rms(c)
DAV: 1 0.285851701248E+02 0.28585E+02 -0.96315E+02 64 0.177E+02
DAV: 2 0.199928448312E+01 -0.26586E+02 -0.26564E+02 128 0.212E+01
DAV: 3 0.321160311665E+00 -0.16781E+01 -0.16476E+01 64 0.102E+01
DAV: 4 0.298092536617E+00 -0.23068E-01 -0.23048E-01 96 0.138E+00
DAV: 5 -0.149167095703E+02 -0.15215E+02 -0.46488E+00 64 0.553E+00 0.993E-01
DAV: 6 -0.150281531433E+02 -0.11144E+00 -0.18193E-01 64 0.125E+00 0.128E+00
DAV: 7 -0.153127537253E+02 -0.28460E+00 -0.16718E-02 80 0.440E-01 0.576E+00
DAV: 8 -0.164264644560E+02 -0.11137E+01 -0.36374E-01 64 0.166E+00 0.491E+00
DAV: 9 -0.164797183830E+02 -0.53254E-01 -0.67111E-02 80 0.831E-01 0.412E+00
DAV: 10 -0.164847792291E+02 -0.50608E-02 -0.39417E-02 96 0.574E-01 0.351E+00
DAV: 11 -0.164735870102E+02 0.11192E-01 -0.25664E-02 64 0.431E-01 0.304E+00
DAV: 12 -0.164575372974E+02 0.16050E-01 -0.16290E-02 64 0.331E-01 0.266E+00
DAV: 13 -0.164414276576E+02 0.16110E-01 -0.10116E-02 64 0.267E-01 0.234E+00
DAV: 14 -0.164270017621E+02 0.14426E-01 -0.63849E-03 64 0.220E-01 0.207E+00
DAV: 15 -0.164148163114E+02 0.12185E-01 -0.42587E-03 64 0.209E-01 0.183E+00
DAV: 16 -0.164047145947E+02 0.10102E-01 -0.34907E-03 64 0.232E-01 0.162E+00
DAV: 17 -0.164068709083E+02 -0.21563E-02 -0.27494E-03 64 0.220E-01 0.183E+00
DAV: 18 -0.166366224149E+04 -0.16473E+04 -0.16376E+04 96 0.200E+00 0.315E+01
DAV: 19 -0.210591773995E+06 -0.20893E+06 -0.19841E+06 128 0.560E+01 0.925E+01
DAV: 20 -0.126283551993E+07 -0.10522E+07 -0.11528E+07 64 0.161E+04 0.118E+02
=============================
<span class='smallblacktext'>[ Edited Wed Apr 25 2012, 05:56PM ]</span>
Last edited by ynwu on Wed Apr 25, 2012 5:47 pm, edited 1 time in total.
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B3LYP calculation of single O atom does not converge.
Check your occupation. SIGMA seems to be too large in your case. Try sth. like 0.001 or 0.01 ...
Hth
alex
Hth
alex
Last edited by alex on Thu Apr 26, 2012 9:21 am, edited 1 time in total.