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Hybrid calculation electronic convergence problem

Posted: Mon Nov 04, 2013 3:32 am
by 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>

Re: Hybrid calculation electronic convergence problem

Posted: Tue Sep 10, 2024 2:32 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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