[QE-users] convergence problem in BCN nanotube doped with CoWC cluster
Sohail Ahmad
sohailphysics at yahoo.co.in
Mon Mar 18 14:28:15 CET 2019
I wish to study band and DOS of BCN nanotube with CoWC cluster.The scf is not converging
I already got perfect results for BCN nanotubeI appreciate if someone give me hint refarding any possible modification in input file-----------------------------------------------------------------------------------------------
&CONTROL
calculation = 'scf',
restart_mode = 'from_scratch',
prefix = 'BCN-CoWCtube',
pseudo_dir = '~/pseudo_directory',
outdir = './OUT',
/
&SYSTEM
ibrav= 0,
nat= 152,
ntyp= 5,
ecutwfc =70.0,
ecutrho=700.0,
occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
nbnd=500,
/
&ELECTRONS
electron_maxstep = 500,
mixing_beta = 0.3,
conv_thr = 1.0d-7,
/ATOMIC_SPECIES
C 12.01 C.pbe-n-kjpaw_psl.1.0.0.UPF
B 10.81 B.pbe-n-kjpaw_psl.1.0.0.UPF
N 14.01 N.pbe-n-kjpaw_psl.1.0.0.UPF
Co 58.93 Co.pbe-spn-rrkjus_psl.0.3.1.UPF
W 183.84 W.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
C 0.5399559001397805 0.4773965584190165 0.0367507147700223
C 0.5406129801882287 0.4777770211745747 0.3695098620343700
C 0.5401906210679712 0.4776249524977203 0.7024966069198655
C 0.5073221134761212 0.5334088323813546 0.2046008889181081
C 0.5079775108955644 0.5340676689087545 0.5377483917190204
C 0.5077044235644124 0.5337319754841374 0.8710615776053316
C 0.5427783496482164 0.4558583152287099 0.2030966322867016
C 0.5425397258419125 0.4558381063531414 0.5355001015317384
C 0.5419150585003720 0.4557752746392438 0.8693112574972517
C 0.4719943873031482 0.5495108707434753 0.2052951414899340
C 0.4723192331778066 0.5497927085539303 0.5385285475205492
C 0.4722214325458793 0.5495932704449515 0.8721491620181396
C 0.4013285628225276 0.5485878107891367 0.0390653389616347
C 0.4012151587490038 0.5483920770116910 0.3734397387924062
C 0.4012201391562655 0.5488560954615735 0.7064744726395205
C 0.3761993310815370 0.5411527344103320 0.2063232648755786
C 0.3756398524888667 0.5417074355612357 0.5402336506520626
C 0.3757654979163263 0.5421913191550516 0.8728673134166200
C 0.2429265226304267 0.4721128071054466 0.0385225676129366
C 0.2442924665502701 0.4689456816671509 0.3747705378657145
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C 0.9948446301982088 0.1602948010017613 0.0391105120917317
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C 0.0238961315074775 0.0772478969202837 0.3721404563635957
C 0.0144949479220600 0.0688523826824152 0.7050798731794998
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C 0.1591694342794696 0.0052981965821459 0.3702353991719178
C 0.1583774841795673 0.0038752648255667 0.7037422809603910
C 0.0945184404340296 0.0158360567145195 0.2038980046586545
C 0.0947900873261673 0.0161639619858747 0.5383296368831907
C 0.0938875589988371 0.0152882704842696 0.8712905077749085
C 0.2699607249992866 0.0340361679304735 0.0354405783474121
C 0.2700207004566906 0.0341163252271812 0.3686631602734991
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C 0.2436517049147611 0.0213576378748570 0.2022573040607298
C 0.2437721583654096 0.0214632751202188 0.5357416772606740
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C 0.3492456745086230 0.0869982370052256 0.8680436114127232
C 0.4536297401359448 0.2127958618875283 0.0340769914783081
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C 0.4496253856716450 0.2134069387447823 0.6991025958656607
C 0.4771409282272643 0.2401406788653517 0.2003766161787084
C 0.4724702158772232 0.2407598605726875 0.5329225247622134
C 0.4662989321842375 0.2412663468983425 0.8681708398839092
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Co 0.3871758477498162 0.3898755868048980 0.3036405707379046
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Co 0.3089133735119134 0.2966983766779236 0.2486554913998802
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W 0.2251929193989781 0.2723285569151059 0.0366934910064458
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W 0.3834996624421478 0.2498713584056418 0.5995202124455616
W 0.2085806240636217 0.3710943549637804 0.4382849843027259
CELL_PARAMETERS { angstrom }
30.0000000000000000 0.0000000000000000 0.0000000000000000
-15.0000000000000000 25.9807621134999991 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.3784999847000003
K_POINTS {automatic}
1 1 2 0 0 0
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Dr. Sohail AhmadAssistant ProfessorDepartment of PhysicsFaculty of Science, P. O. Box - 9004King Khalid UniversityAbha, Saudi Arabia Contact: +966 (0) 556776986 (M)
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