Hi
I was doing a 'scf' calculation for a defected h-BN structure as shown
in the attached figures. I would like to obtain the charge density of
the layer especially around the defect. But I found the calculation
couldn't converge as the 'estimated scf accuracy' in the output file
keeps fluctuating. In the input file, I tested different mixing_mode
like 'plain' and 'local-TF'. or the mixing_beta value like 0.01. 0.1,
0.3, 0.7. But still, it didn't converge even after 8 hours running. In
structure in-a, the defected boron atom was far away from its original
lattice position, as shown in in-a.png. In structure in-b, the
defected boron atom plus a nitrogen atom around the edge of layer were
deleted, as shown in in-b.png. In structure in-b, the layer still
maintained neutral electricity and kept the void defect in the center.
However, neither structure can converge. Could you give some
suggestions about the convergence issue for this defected structure?
Thank you.
best,
Lei
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='CSH',
tstress = .true.
tprnfor = .true.
pseudo_dir = '/projects/rs28/espresso-4.3.2/pseudo/',
outdir='/dascratch/ph26/12-13/Dump-fix-strain0-C43/R2/',
nstep=5000
/
&system
ibrav= 0
celldm(1)=1.889725989
nat=112,
ntyp= 2,
ecutwfc=30,
ecutrho=240,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-7
electron_maxstep=1000
/
CELL_PARAMETERS
17.48768 0.00 0.00
0.00 17.308312 0.00
0.00 0.00 6.31785
ATOMIC_SPECIES
B 10.810 B.pbe-n-van.UPF
N 14.007 N.pbe-kjpaw.UPF
ATOMIC_POSITIONS {angstrom}
B 33.7036 -9.25048 3.01757
B 18.6103 -9.29763 3.17547
B 21.085 -9.30041 2.73226
B 23.6414 -9.28222 2.87385
B 26.0987 -9.27637 3.07427
B 28.6267 -9.21895 3.33089
B 31.1433 -9.20687 3.05445
N 32.425 -8.54442 3.09358
B 32.4132 -7.10697 3.09164
N 34.9332 -8.49073 3.15723
B 34.9755 -7.04335 3.0867
N 19.8452 -8.58114 2.92753
B 19.8711 -7.11628 2.95223
N 22.4018 -8.57436 2.68776
B 22.3694 -7.09718 2.74075
N 24.8753 -8.59063 2.88592
B 24.8614 -7.10617 2.8078
N 27.3676 -8.56393 3.17829
B 27.393 -7.11132 3.10473
N 29.8424 -8.51411 3.18767
B 29.8986 -7.06336 3.17495
N 31.1941 -6.39955 3.14776
B 31.2251 -4.95293 3.05937
N 33.6539 -6.3221 2.99778
B 33.6722 -4.91631 2.96486
N 18.6352 -6.42733 3.16794
B 18.6872 -5.0127 3.39496
N 21.1442 -6.36993 2.87297
B 21.1313 -4.90502 3.17302
N 23.6228 -6.3913 2.82563
B 23.6164 -4.88902 3.01867
N 26.152 -6.40176 2.94064
B 26.132 -4.95059 2.99984
N 28.6553 -6.35899 3.18107
B 28.6512 -4.90345 3.17522
N 29.9599 -4.22825 3.13367
B 30.0236 -2.79888 2.93045
N 32.4172 -4.18542 2.94478
B 32.4565 -2.72001 2.97784
N 34.932 -4.16907 3.05663
B 34.9179 -2.73053 3.1895
N 19.8692 -4.19623 3.35239
B 19.9603 -2.76718 3.42065
N 22.3715 -4.20434 3.15102
B 22.4054 -2.75326 3.31335
N 24.9028 -4.19122 3.08883
B 24.9491 -2.7649 3.20516
N 27.3847 -4.18743 3.01567
B 27.4028 -2.77599 2.8959
N 28.7059 -2.27309 2.83076
B 28.8309 3.20693 32.4634
N 31.1926 -2.02683 2.89544
B 31.1531 -0.604554 2.91857
N 33.6709 -2.06166 3.22622
B 33.6918 -0.600332 3.16909
N 18.6726 -2.11305 3.44992
B 18.6172 -0.654406 3.49073
N 21.1423 -2.01594 3.42587
B 21.1258 -0.583409 3.45807
N 23.6753 -2.06445 3.33998
B 23.662 -0.624278 3.55121
N 26.2155 -2.04471 2.99965
B 26.1942 -0.611479 3.03352
N 27.1806 0.319456 2.66786
B 27.3855 1.66277 2.76015
N 30.0252 0.3083 2.98072
B 29.9029 1.71419 2.8164
N 32.3997 0.137932 3.16953
B 32.3512 1.58575 3.23751
N 34.9064 0.160598 3.2322
B 34.9069 1.57075 3.30381
N 19.8533 0.106432 3.47471
B 19.8122 1.53637 3.47674
N 22.4243 0.0722676 3.6079
B 22.3895 1.52539 3.66563
N 24.9101 0.0836046 3.33316
B 24.9174 1.53882 3.3044
N 26.094 2.33257 3.09236
B 26.0584 3.76427 3.2369
N 28.6442 2.37779 2.75839
B 28.6506 3.82658 3.03011
N 31.1335 2.40006 3.1263
B 31.1592 3.82786 3.1303
N 33.6476 2.286 3.33299
B 33.6842 3.72621 3.34666
N 18.6026 2.27847 3.46325
B 18.6516 3.7239 3.39651
N 21.1243 2.27989 3.54044
B 21.0882 3.71654 3.37676
N 23.6409 2.22317 3.40564
B 23.6039 3.71556 3.3707
N 24.8626 4.45366 3.39944
B 24.866 5.90176 3.54339
N 27.3365 4.47649 3.32775
B 27.3988 5.88567 3.60048
N 29.8992 4.52471 3.18603
B 29.9337 5.92857 3.44704
N 32.4366 4.51104 3.28938
B 32.4744 5.89847 3.36121
N 34.8704 4.46272 3.43445
B 34.881 5.91704 3.50095
N 19.856 4.46033 3.38776
B 19.8013 5.89484 3.23132
N 22.3592 4.4257 3.42152
B 22.3341 5.91068 3.36763
N 23.5823 6.65276 3.51984
N 26.1907 6.63334 3.69898
N 28.6717 6.63803 3.62116
N 31.2232 6.58273 3.37393
N 33.6824 6.68007 3.41842
N 18.6116 6.62687 3.24729
N 21.0663 6.63845 3.32446
K_POINTS {gamma}
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='CSH',
tstress = .true.
tprnfor = .true.
pseudo_dir = '/projects/rs28/espresso-4.3.2/pseudo/',
outdir='/dascratch/ph26/12-13/Dump-fix-strain0-C43/R2/',
nstep=5000
/
&system
ibrav= 0
celldm(1)=1.889725989
nat=110,
ntyp= 2,
ecutwfc=30,
ecutrho=240,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-7
electron_maxstep=1000
/
CELL_PARAMETERS
17.48768 0.00 0.00
0.00 17.308312 0.00
0.00 0.00 6.31785
ATOMIC_SPECIES
B 10.810 B.pbe-n-van.UPF
N 14.007 N.pbe-kjpaw.UPF
ATOMIC_POSITIONS {angstrom}
B 33.7036 -9.25048 3.01757
B 18.6103 -9.29763 3.17547
B 21.085 -9.30041 2.73226
B 23.6414 -9.28222 2.87385
B 26.0987 -9.27637 3.07427
B 28.6267 -9.21895 3.33089
B 31.1433 -9.20687 3.05445
N 32.425 -8.54442 3.09358
B 32.4132 -7.10697 3.09164
N 34.9332 -8.49073 3.15723
B 34.9755 -7.04335 3.0867
N 19.8452 -8.58114 2.92753
B 19.8711 -7.11628 2.95223
N 22.4018 -8.57436 2.68776
B 22.3694 -7.09718 2.74075
N 24.8753 -8.59063 2.88592
B 24.8614 -7.10617 2.8078
N 27.3676 -8.56393 3.17829
B 27.393 -7.11132 3.10473
N 29.8424 -8.51411 3.18767
B 29.8986 -7.06336 3.17495
N 31.1941 -6.39955 3.14776
B 31.2251 -4.95293 3.05937
N 33.6539 -6.3221 2.99778
B 33.6722 -4.91631 2.96486
N 18.6352 -6.42733 3.16794
B 18.6872 -5.0127 3.39496
N 21.1442 -6.36993 2.87297
B 21.1313 -4.90502 3.17302
N 23.6228 -6.3913 2.82563
B 23.6164 -4.88902 3.01867
N 26.152 -6.40176 2.94064
B 26.132 -4.95059 2.99984
N 28.6553 -6.35899 3.18107
B 28.6512 -4.90345 3.17522
N 29.9599 -4.22825 3.13367
B 30.0236 -2.79888 2.93045
N 32.4172 -4.18542 2.94478
B 32.4565 -2.72001 2.97784
N 34.932 -4.16907 3.05663
B 34.9179 -2.73053 3.1895
N 19.8692 -4.19623 3.35239
B 19.9603 -2.76718 3.42065
N 22.3715 -4.20434 3.15102
B 22.4054 -2.75326 3.31335
N 24.9028 -4.19122 3.08883
B 24.9491 -2.7649 3.20516
N 27.3847 -4.18743 3.01567
B 27.4028 -2.77599 2.8959
N 28.7059 -2.27309 2.83076
N 31.1926 -2.02683 2.89544
B 31.1531 -0.604554 2.91857
N 33.6709 -2.06166 3.22622
B 33.6918 -0.600332 3.16909
N 18.6726 -2.11305 3.44992
B 18.6172 -0.654406 3.49073
N 21.1423 -2.01594 3.42587
B 21.1258 -0.583409 3.45807
N 23.6753 -2.06445 3.33998
B 23.662 -0.624278 3.55121
N 26.2155 -2.04471 2.99965
B 26.1942 -0.611479 3.03352
N 27.1806 0.319456 2.66786
B 27.3855 1.66277 2.76015
N 30.0252 0.3083 2.98072
B 29.9029 1.71419 2.8164
N 32.3997 0.137932 3.16953
B 32.3512 1.58575 3.23751
N 34.9064 0.160598 3.2322
B 34.9069 1.57075 3.30381
N 19.8533 0.106432 3.47471
B 19.8122 1.53637 3.47674
N 22.4243 0.0722676 3.6079
B 22.3895 1.52539 3.66563
N 24.9101 0.0836046 3.33316
B 24.9174 1.53882 3.3044
N 26.094 2.33257 3.09236
B 26.0584 3.76427 3.2369
N 28.6442 2.37779 2.75839
B 28.6506 3.82658 3.03011
N 31.1335 2.40006 3.1263
B 31.1592 3.82786 3.1303
N 33.6476 2.286 3.33299
B 33.6842 3.72621 3.34666
N 18.6026 2.27847 3.46325
B 18.6516 3.7239 3.39651
N 21.1243 2.27989 3.54044
B 21.0882 3.71654 3.37676
N 23.6409 2.22317 3.40564
B 23.6039 3.71556 3.3707
N 24.8626 4.45366 3.39944
B 24.866 5.90176 3.54339
N 27.3365 4.47649 3.32775
B 27.3988 5.88567 3.60048
N 29.8992 4.52471 3.18603
B 29.9337 5.92857 3.44704
N 32.4366 4.51104 3.28938
B 32.4744 5.89847 3.36121
N 34.8704 4.46272 3.43445
B 34.881 5.91704 3.50095
N 19.856 4.46033 3.38776
B 19.8013 5.89484 3.23132
N 22.3592 4.4257 3.42152
B 22.3341 5.91068 3.36763
N 23.5823 6.65276 3.51984
N 26.1907 6.63334 3.69898
N 28.6717 6.63803 3.62116
N 31.2232 6.58273 3.37393
N 33.6824 6.68007 3.41842
N 18.6116 6.62687 3.24729
K_POINTS {gamma}
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
