Hybrid calculation electronic convergence problem

[kayahan]

Hello,

I have a problem related to electronic convergence in B3LYP calculations. I started with relaxed atomic positions from PBE calculation, then proceeded to hybrid calculation. With damping (CP algorithm, equivalent to IALGO=53) I get the following problematic OUTCAR, when I dont specify NBANDS. Before finishing first ionic step after some electronics steps, it says:

EDWAV: internal error, the gradient is not orthogonal 1 1

However, When I choose IALGO=58 (molecule experimentally has 3.0 ev band gap, hoping that it will behave as insulator) with NBANDS=# of electrons/2 then it converges actually very quickly!

I also tried DAV and RMM-DIIS algorithms, but they didnt seem to converge even after 100-150 electronic steps in the first ionic step, although they didn't give any such error. If you have any idea I would be happy to hear.

Thanks,
Kayahan

INCAR:

SYSTEM = dihydroazulene
NWRITE = 2
ISTART = 1 job : 0-new 1-cont 2-samecut
####Functional
#B3LYP
GGA =B3
LHFCALC = .TRUE.
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19
PRECFOCK = Fast
####bader
LAECHG = .TRUE.
LORBIT =11



LPLANE=T


NPAR=32


NSIM=1

ENCUT = 500 eV(29.4 Ryd)
NELM = 100 number of electronic steps between two ionic steps
EDIFF = 1E-05 stopping-criterion for ELM

NSW = 800 number of steps for IOM
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 2 stress and relaxation
ISYM = 0
ISPIN = 1

Mass of Ions in am
ISMEAR = 0 ; SIGMA = 0.1


Electronic Relaxation 2
ALGO = Damped
TIME = 0.1
LREAL = A real-space projection
LWAVE = T
LDIAG = T

Result file:

TACC: Starting up job 1942029
TACC: Setting up parallel environment for MVAPICH2+mpispawn.
TACC: Starting parallel tasks...
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 1 cores, 32 groups
using from now: INCAR
vasp.5.3.2 13Sep12 (build Jan 16 2013 09:35:03) complex

POSCAR found type information on POSCAR N C H
POSCAR found : 3 types and 33 ions

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend that you set |
| NPAR = 4 - approx SQRT( number of cores) |
| (number of cores/NPAR must be integer) |
| This setting will greatly improve the performance of VASP for DFT. |
| The default NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing. |
| Unfortunately you need to use the default for hybrid, GW and RPA |
| calculations. |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for VWN3 , standard interpolation
found WAVECAR, reading the header
number of bands has changed, file: 68 present: 96
trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
reading WAVECAR
random initialization beyond band 69 (Can this be a problem? )
the WAVECAR file was read sucessfully

...
Real space projection steps
...

initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
N E dE rms(c)
ROT: 1 -0.443595930256E+03 -0.44360E+03 0.485E-01
ROT: 2 -0.443584086121E+03 0.11844E-01 0.109E-01
ROT: 3 -0.443583473764E+03 0.61236E-03 0.659E-02
ROT: 4 -0.443583069719E+03 0.40405E-03 0.178E-02
gam= 0.000 g(H,U,f)= 0.567E+00 0.517E+00 0.572E-11 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.443223030958E+03 -0.44322E+03 -0.10839E+00 96 0.108E+01 0.000E+00
N E dE rms(c)
ROT: 1 -0.443639694961E+03 -0.56221E-01 0.186E-01
ROT: 2 -0.443639237325E+03 0.45764E-03 0.114E-01
ROT: 3 -0.443638863105E+03 0.37422E-03 0.116E-02
ROT: 4 -0.443638882538E+03 -0.19433E-04 0.707E-03
gam= 0.635 g(H,U,f)= 0.414E+00 0.928E-01 0.131E-99 ort(H,U,f) = 0.480E+00 0.175E+00 0.000E+00
DMP: 2 -0.443307590389E+03 -0.84559E-01 -0.92246E-01 96 0.507E+00 0.654E+00
N E dE rms(c)
ROT: 1 -0.443704190751E+03 -0.65328E-01 0.274E-01
ROT: 2 -0.443703459017E+03 0.73173E-03 0.167E-01
ROT: 3 -0.443702841632E+03 0.61739E-03 0.112E-02
gam= 0.635 g(H,U,f)= 0.249E+00 0.558E-02 0.231E-82 ort(H,U,f) = 0.542E+00-0.210E-01 0.000E+00
DMP: 3 -0.443379185248E+03 -0.71595E-01 -0.58513E-01 96 0.254E+00 0.521E+00
N E dE rms(c)
ROT: 1 -0.443753245009E+03 -0.49786E-01 0.295E-01
ROT: 2 -0.443752548522E+03 0.69649E-03 0.178E-01
ROT: 3 -0.443752003485E+03 0.54504E-03 0.109E-02
gam= 0.635 g(H,U,f)= 0.138E+00 0.445E-01 0.212E-14 ort(H,U,f) = 0.412E+00-0.667E-01-0.452E-14
DMP: 4 -0.443425754608E+03 -0.46569E-01 -0.40205E-01 96 0.183E+00 0.346E+00
N E dE rms(c)
ROT: 1 -0.443784992271E+03 -0.32444E-01 0.273E-01
ROT: 2 -0.443784593113E+03 0.39916E-03 0.164E-01
ROT: 3 -0.443784354091E+03 0.23902E-03 0.120E-02
gam= 0.635 g(H,U,f)= 0.799E-01 0.425E-01 0.239E-11 ort(H,U,f) = 0.269E+00-0.435E-02-0.816E-12
DMP: 5 -0.443459140858E+03 -0.33386E-01 -0.29007E-01 96 0.122E+00 0.264E+00
N E dE rms(c)
ROT: 1 -0.443805236406E+03 -0.20643E-01 0.234E-01
ROT: 2 -0.443805082925E+03 0.15348E-03 0.140E-01
ROT: 3 -0.443805050653E+03 0.32273E-04 0.954E-03
gam= 0.635 g(H,U,f)= 0.508E-01 0.143E-01 0.228E-11 ort(H,U,f) = 0.172E+00 0.164E-01 0.357E-11
DMP: 6 -0.443483068897E+03 -0.23928E-01 -0.18458E-01 96 0.651E-01 0.188E+00
N E dE rms(c)
ROT: 1 -0.443818771912E+03 -0.13689E-01 0.193E-01
ROT: 2 -0.443818703704E+03 0.68208E-04 0.116E-01
ROT: 3 -0.443818710290E+03 -0.65857E-05 0.467E-03
gam= 0.635 g(H,U,f)= 0.324E-01 0.387E-02 0.176E-14 ort(H,U,f) = 0.115E+00-0.173E-02-0.323E-13
DMP: 7 -0.443497946710E+03 -0.14878E-01 -0.10799E-01 96 0.363E-01 0.113E+00
N E dE rms(c)
ROT: 1 -0.443828008517E+03 -0.93048E-02 0.156E-01
ROT: 2 -0.443827965657E+03 0.42860E-04 0.943E-02
ROT: 3 -0.443827942454E+03 0.23202E-04 0.313E-03
gam= 0.635 g(H,U,f)= 0.203E-01 0.738E-02 0.320E-13 ort(H,U,f) = 0.780E-01-0.855E-02-0.539E-13
DMP: 8 -0.443506836113E+03 -0.88894E-02 -0.71748E-02 96 0.277E-01 0.695E-01
N E dE rms(c)
ROT: 1 -0.443834357834E+03 -0.63922E-02 0.127E-01
ROT: 2 -0.443834303059E+03 0.54775E-04 0.766E-02
ROT: 3 -0.443834267520E+03 0.35539E-04 0.275E-03
gam= 0.635 g(H,U,f)= 0.129E-01 0.723E-02 0.199E-14 ort(H,U,f) = 0.528E-01-0.803E-03-0.147E-15
DMP: 9 -0.443513023559E+03 -0.61874E-02 -0.53124E-02 96 0.201E-01 0.520E-01
N E dE rms(c)
ROT: 1 -0.443838717893E+03 -0.44148E-02 0.104E-01
ROT: 2 -0.443838683363E+03 0.34529E-04 0.626E-02
ROT: 3 -0.443838664360E+03 0.19004E-04 0.253E-03
gam= 0.635 g(H,U,f)= 0.872E-02 0.291E-02 0.283E-13 ort(H,U,f) = 0.359E-01 0.267E-02 0.715E-13
DMP: 10 -0.443517607206E+03 -0.45836E-02 -0.36129E-02 96 0.116E-01 0.386E-01
N E dE rms(c)
ROT: 1 -0.443841742202E+03 -0.30588E-02 0.864E-02
ROT: 2 -0.443841727095E+03 0.15107E-04 0.519E-02
ROT: 3 -0.443841722654E+03 0.44408E-05 0.172E-03
gam= 0.635 g(H,U,f)= 0.639E-02 0.815E-03-0.121-107 ort(H,U,f) = 0.251E-01 0.609E-04 0.000E+00
DMP: 11 -0.443520676369E+03 -0.30692E-02 -0.23156E-02 96 0.721E-02 0.251E-01
EDWAV: internal error, the gradient is not orthogonal 1 1
6.75557640710502
EDWAV: internal error, the gradient is not orthogonal 1 1
6.403867787082729E-002
EDWAV: internal error, the gradient is not orthogonal 1 1
EDWAV: internal error, the gradient is not orthogonal 1 1
5.12528199308538
6.04586080340730
<span class='smallblacktext'>[ Edited ]</span>

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