[Pw_forum] scf convergence of defected hBN

lt15 lt15 at rice.edu
Wed Dec 27 03:51:28 CET 2017


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
-------------- next part --------------

 &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}
-------------- next part --------------

 &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}


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