Hello everyone,
I hope everyone is doing well.
I am confused about the convergence of the system I'm testing. The problem
is the following: at the beginning of the simulation, apparently everything
was going well, but some warning messages appeared and I was a little
afraid if everything is ok with the convergence process.
The first warning message is as follows (a lot of them):
iteration #126 ecut= 100.00 Ry beta= 0.10
Davidson diagonalization with overlap
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
and the other one:
WARNING: integrated charge= 228.00003355, expected= 228.00000000
My questions are:
->Should I just ignore these messages and continue with the convergence
process?
->What could I modify in the input file to improve the convergence process?
->I am simulating a primitive cell, if I want to simulate a supercell (say
2x2x2), doing the SCF calculation and after that the phonon calculation,
what convergence parameters should I modify in the initial input file?
Reduce ecutwfc, conv_thr, mixing_beta and k-points, for example?
I greatly appreciate any help you can provide. Thank you so much!
The input file is below:
&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = './
prefix = 'Ce2WO43'
pseudo_dir = './'
/
&SYSTEM
degauss = 1.0000000000d-03
ecutwfc = 10.0000000000d+01
ibrav = 0
nat = 34
ntyp = 3
occupations = 'smearing'
smearing = 'methfessel-paxton'
/
&ELECTRONS
conv_thr = 1.000000000d-09
electron_maxstep = 1000
mixing_beta = 1.0000000000d-01
/
ATOMIC_SPECIES
Ce 140.116 Ce.pz-sp-hgh.UPF
O 15.9994 O.pz-hgh.UPF
W 183.840 W.pz-hgh.UPF
ATOMIC_POSITIONS crystal
Ce 0.7121000000 0.0425510000 0.4051270000
Ce 0.0425510000 0.7121000000 0.0948730000
Ce 0.2879000000 0.9574490000 0.5948730000
Ce 0.9574490000 0.2879000000 0.9051270000
W 0.8656420000 0.8656420000 0.7500000000
W 0.1343580000 0.1343580000 0.2500000000
W 0.5403790000 0.2527450000 0.0464770000
W 0.2527450000 0.5403790000 0.4535230000
W 0.4596210000 0.7472550000 0.9535230000
W 0.7472550000 0.4596210000 0.5464770000
O 0.4718750000 0.6036290000 0.5709640000
O 0.6036290000 0.4718750000 0.9290360000
O 0.5281250000 0.3963710000 0.4290360000
O 0.3963710000 0.5281250000 0.0709640000
O 0.3402810000 0.2311750000 0.9403610000
O 0.2311750000 0.3402810000 0.5596390000
O 0.6597190000 0.7688250000 0.0596390000
O 0.7688250000 0.6597190000 0.4403610000
O 0.8892320000 0.4545640000 0.6956050000
O 0.4545640000 0.8892320000 0.8043950000
O 0.3377230000 0.0819210000 0.3906090000
O 0.0819210000 0.3377230000 0.1093910000
O 0.6622770000 0.9180790000 0.6093910000
O 0.9180790000 0.6622770000 0.8906090000
O 0.8837830000 0.2069030000 0.2811260000
O 0.2069030000 0.8837830000 0.2188740000
O 0.1162170000 0.7930970000 0.7188740000
O 0.7930970000 0.1162170000 0.7811260000
O 0.0843560000 0.8114650000 0.4603700000
O 0.8114650000 0.0843560000 0.0396300000
O 0.9156440000 0.1885350000 0.5396300000
O 0.1885350000 0.9156440000 0.9603700000
O 0.5454360000 0.1107680000 0.1956050000
O 0.1107680000 0.5454360000 0.3043950000
K_POINTS automatic
10 10 10 0 0 0
CELL_PARAMETERS angstrom
7.1400620600 0.0000000000 0.0000000000
2.6686708410 6.6225887811 0.0000000000
-2.2226301817 3.2919431525 11.0483089965
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