[Pw_forum] convergence issue in vc-relax: final scf step
Mohammadreza Karamad
karamadr at gmail.com
Thu Apr 6 19:52:28 CEST 2017
Dear Users,
I am running some vc-relax pw.x calculations. However, I have not been able
to converge the calculations so far. It seems that, the final
self-consistent calculation after the relaxation is not converged. Of
course, I can extract cell parameters at that point; However, it would be
the best if the final scf calculations are converged. It seems that the
code crashes at the point of doing this self-consistent calculation because
often the unit cell has changed too much. I have played a boit with degauss
and tried 0.005 and 0.007 and 0.1 values, however in all cases the final
scf calculations failed, i.e., did not converge. Below I am attaching both
input and output files. Any feedback will be appreciates.
Regards,
Reza
Input:
&CONTROL
! .control.settings.
calculation = 'vc-relax',
prefix = 'sys',
pseudo_dir = '/project/projectdirs/esp-psp/v2',
! .control.io.
disk_io = 'high',
wf_collect = .false.,
outdir = './tmp/',
! .control.ion_relax.
etot_conv_thr = 1.0D-4,
forc_conv_thr = 1.0D-3,
nstep = 400,
tprnfor = .true.,
tstress = .true.,
/
&SYSTEM
! .system.structure.
nosym = .true.,
ibrav = 0,
nat = 24,
ntyp = 3,
! .system.ecut.
ecutwfc = 45,
ecutrho = 450,
! .system.occupations.
degauss = 0.005,
smearing = 'mv',
input_dft = 'PBE',
occupations = 'smearing',
! .system.UH.
/
&ELECTRONS
! .electrons.
startingwfc = 'random',
diagonalization = 'cg',
mixing_mode = 'local-TF',
electron_maxstep = 800,
mixing_beta = 0.7D0,
conv_thr = 1e-06,
/
&IONS
! .ions.
pot_extrapolation = 'none',
wfc_extrapolation = 'none',
ion_dynamics = 'bfgs',
/
&CELL
! .cell.
cell_dynamics = 'bfgs',
cell_factor = 5,
/
ATOMIC_SPECIES
Na 0.0000 Na.UPF
O 0.0000 O.UPF
Ti 0.0000 Ti.UPF
ATOMIC_POSITIONS angstrom
Na 8.57186687132953 3.88720697276125 10.63939984990235 1
1 1
Na 4.83885672340138 3.89066227771078 5.32747072765901 1
1 1
Na 1.25674393339731 0.72654822099638 0.00553536631243 1
1 1
Na 4.98975408132547 0.72309291604685 5.31746448855577 1
1 1
Na 2.24899540236342 2.30687759687882 5.32246760810739 1
1 1
Na 3.99780607418619 2.30973803360433 0.00000000000000 1
1 1
Na 3.12322191350827 3.84026580758467 2.65910481701045 1
1 1
Na 6.70538889121858 0.77348938617296 7.98583039920433 1
1 1
O 8.36497999311758 3.66351735301855 6.88450540173475 1
1 1
O 2.11551764077806 2.09385370364779 1.57736650033871 1
1 1
O 5.04718107061696 3.66219368980115 9.08960373177364 1
1 1
O 1.46363081160926 0.95023784073908 3.76042981448003 1
1 1
O 5.13219847814359 3.83438458736690 1.56863765346141 1
1 1
O 4.13190146700371 2.09287331239471 3.74542045582517 1
1 1
O 7.71309316394878 2.51990149010984 9.06756871587608 1
1 1
O 5.69670933772314 2.52088188136292 6.89951476038961 1
1 1
O 3.38297493594591 0.77998893390266 6.89429874213367 1
1 1
O 6.44563586878094 3.83376625985497 3.75063647408112 1
1 1
O 4.69641232658325 0.77937060639073 9.07629756275337 1
1 1
O 4.78142973410988 0.95156150395648 1.55533148444114 1
1 1
Ti 3.12365348909562 0.76337161233394 2.65867901960180 1
1 1
Ti 4.04007389946279 2.29620888405152 7.98284981734379 1
1 1
Ti 5.78853690526406 2.31754630970611 2.66208539887099 1
1 1
Ti 6.70495731563122 3.85038358142369 7.98625619661298 1
1 1
CELL_PARAMETERS angstrom
5.33062000000000 0.00000000000000 0.00000000000000
2.66499214837238 4.61947606720866 0.00000000000000
1.83299865635447 -0.00572087345103 10.64493521621478
K_POINTS automatic
4 4 2 0 0 0
total energy = -1298.51296289 Ry
total energy = -1298.45312293 Ry
total energy = -1298.38950663 Ry
total energy = -1298.48142592 Ry
total energy = -1298.47615128 Ry
total energy = -1298.44573413 Ry
total energy = -1298.36097598 Ry
total energy = -1298.45981099 Ry
total energy = -1298.48328543 Ry
total energy = -1298.43916771 Ry
total energy = -1298.37607574 Ry
total energy = -1298.43025640 Ry
total energy = -1298.47173883 Ry
total energy = -1298.42092069 Ry
total energy = -1298.35524073 Ry
total energy = -1298.41115739 Ry
total energy = -1298.44980664 Ry
total energy = -1298.41445717 Ry
total energy = -1298.38515141 Ry
total energy = -1298.42892457 Ry
total energy = -1298.42791076 Ry
total energy = -1298.42632216 Ry
total energy = -1298.37976733 Ry
total energy = -1298.40719745 Ry
total energy = -1298.42183088 Ry
total energy = -1298.44336709 Ry
total energy = -1298.40580765 Ry
total energy = -1298.44706216 Ry
total energy = -1298.43744427 Ry
total energy = -1298.41177837 Ry
total energy = -1298.40567244 Ry
total energy = -1298.42082515 Ry
total energy = -1298.47392836 Ry
total energy = -1298.40719551 Ry
total energy = -1298.39589116 Ry
total energy = -1298.39223577 Ry
total energy = -1298.46155905 Ry
total energy = -1298.38847359 Ry
total energy = -1298.40618588 Ry
total energy = -1298.34448292 Ry
total energy = -1298.42666404 Ry
total energy = -1298.41083743 Ry
total energy = -1298.40323410 Ry
total energy = -1298.40214736 Ry
total energy = -1298.45137067 Ry
total energy = -1298.38509052 Ry
total energy = -1298.40240682 Ry
total energy = -1298.35828629 Ry
total energy = -1298.41203913 Ry
total energy = -1298.36659649 Ry
total energy = -1298.37564420 Ry
And, here is the tail of the output file:
iteration #799 ecut= 45.00 Ry beta=0.70
CG style diagonalization
ethr = 8.45E-07, avg # of iterations = 4.4
total cpu time spent up to now is 36238.5 secs
total energy = -1298.36659649 Ry
Harris-Foulkes estimate = -1298.36657570 Ry
estimated scf accuracy < 0.00493470 Ry
iteration #800 ecut= 45.00 Ry beta=0.70
CG style diagonalization
ethr = 8.45E-07, avg # of iterations = 4.5
total cpu time spent up to now is 36275.4 secs
total energy = -1298.37564420 Ry
Harris-Foulkes estimate = -1298.37566856 Ry
estimated scf accuracy < 0.00758950 Ry
End of self-consistent calculation
convergence NOT achieved after 800 iterations: stopping
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