Hello, everybody.
I'm going to calculate bulk P-doped Si with fixed_magnetization. Unfortunately,
I can't to get convergence at all.
Can you help me?
&CONTROL
calculation ='scf',
restart_mode='from_scratch',
verbosity='high',
tprnfor = .true.,
tstress =.true.,
wf_collect = .TRUE.,
pseudo_dir='/home/achibisov/P_Si/PP_noncolin',
outdir='/home/achibisov/P_Si/PP_noncolin/TDDFT/1P/E_f_m/temp',
/
&SYSTEM
ibrav=14,
celldm(1)=20.5258272198d0, celldm(2)=2.0000000000d0, celldm(3)=1.0000000000d0,
celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,
nat = 128,
ntyp = 2,
ecutwfc = 35,
ecutrho = 280,
nosym=.true.,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.005,
lspinorb=.true.,
noncolin=.true.,
! starting_magnetization(2) = 1.0
constrained_magnetization = 'total',
fixed_magnetization(1) = 0.0
fixed_magnetization(2) = 0.0
fixed_magnetization(3) = 0.02
lambda = 0.1,
nbnd = 536,.
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.7,
mixing_mode='local-TF',
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
cell_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Si 28.0855 Si.UPF
P 30.973800d0 P.UPF
ATOMIC_POSITIONS (crystal)
--
Best regards,
Dr. Andrey Chibisov, Ph.D.
Senior Researcher,
&CONTROL
calculation ='scf',
restart_mode='from_scratch',
verbosity='high',
tprnfor = .true.,
tstress =.true.,
wf_collect = .TRUE.,
pseudo_dir='/home/achibisov/P_Si/PP_noncolin',
outdir='/home/achibisov/P_Si/PP_noncolin/TDDFT/1P/E_f_m/temp',
/
&SYSTEM
ibrav=14,
celldm(1)=20.5258272198d0, celldm(2)=2.0000000000d0, celldm(3)=1.0000000000d0,
celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,
nat = 128,
ntyp = 2,
ecutwfc = 35,
ecutrho = 280,
nosym=.true.,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.005,
lspinorb=.true.,
noncolin=.true.,
! starting_magnetization(2) = 1.0
constrained_magnetization = 'total',
fixed_magnetization(1) = 0.0
fixed_magnetization(2) = 0.0
fixed_magnetization(3) = 0.02
lambda = 0.1,
nbnd = 536,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.7,
mixing_mode='local-TF',
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
cell_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Si 28.0855 Si.UPF
P 30.973800d0 P.UPF
ATOMIC_POSITIONS (crystal)
Si 0.000000045 0.000215296 0.000000019
Si -0.000273002 0.125194580 0.249757652
Si 0.249726687 0.000006842 0.249727082
Si 0.249757957 0.125194802 -0.000272919
Si 0.374727819 0.062218648 0.374727401
Si 0.125033027 0.062641765 0.125032809
Si 0.124578360 0.187464522 0.374626536
Si 0.374626938 0.187464490 0.124577756
Si 0.500000036 0.000890439 0.000000052
Si 0.498502941 0.125557059 0.250710247
Si 0.749964938 0.000169299 0.250035185
Si 0.750242012 0.125194662 0.000272873
Si 0.873942785 0.063129206 0.374471188
Si 0.625528848 0.063129354 0.126057174
Si 0.624857625 0.187881422 0.375142228
Si 0.874307045 0.187416210 0.125692734
Si -0.000000864 0.249988680 0.000000959
Si 0.000272018 0.374790118 0.249756855
Si 0.250379145 0.249314118 0.250378574
Si 0.249758807 0.374790424 0.000273254
Si 0.375142345 0.312101006 0.375141730
Si 0.125691807 0.312564536 0.125692625
Si 0.126057569 0.436859669 0.374471305
Si 0.374471888 0.436859820 0.126058223
Si 0.500000079 0.249989196 0.000000063
Si 0.501498647 0.374427700 0.250710937
Si 0.749621385 0.250667196 0.250377981
Si 0.750242950 0.374790078 -0.000271993
Si 0.875422542 0.312515926 0.374627076
Si 0.625372672 0.312515949 0.124576889
Si 0.625272679 0.437775343 0.374726892
Si 0.874966731 0.437350278 0.125032999
Si -0.000000011 0.000890200 0.499999927
Si 0.000273087 0.125194711 0.750242395
Si 0.250035098 0.000169229 0.749964841
Si 0.250710677 0.125557016 0.498503051
Si 0.374471200 0.063129326 0.873942936
Si 0.126057168 0.063129178 0.625528700
Si 0.125692149 0.187416768 0.874308178
Si 0.375142468 0.187881385 0.624857718
Si 0.500000075 0.000026550 0.499999912
Si 0.501497245 0.125557057 0.749289740
Si 0.750273260 0.000006801 0.750272917
Si 0.749289370 0.125557045 0.501496722
Si 0.874967009 0.062641755 0.874967205
Si 0.625272304 0.062218618 0.625272458
Si 0.625373111 0.187464514 0.875422169
Si 0.875421736 0.187464500 0.625373319
Si -0.000000047 0.249989237 0.499999890
Si -0.000273299 0.374790336 0.750241454
Si 0.250377926 0.250667124 0.749622701
Si 0.250711732 0.374427805 0.501498418
Si 0.374627362 0.312515915 0.875423488
Si 0.124577128 0.312515862 0.625372841
Si 0.125033826 0.437351123 0.874966577
Si 0.374727312 0.437775389 0.625273034
P 0.500000361 0.249993658 0.499999774
Si 0.498501279 0.374427830 0.749288926
Si 0.749620953 0.249314087 0.749621285
Si 0.749288406 0.374427705 0.498501543
Si 0.874307390 0.312564557 0.874308401
Si 0.624857989 0.312101004 0.624858001
Si 0.625528612 0.436859650 0.873942449
Si 0.873941748 0.436859802 0.625528048
Si -0.000000088 0.499784354 0.000000193
Si 0.000003752 0.624938712 0.249993375
Si 0.250035347 0.499827691 0.250035033
Si 0.249993007 0.624938638 0.000003371
Si 0.374968588 0.562436173 0.374968911
Si 0.124917643 0.562385430 0.124917845
Si 0.124996819 0.687444711 0.374997482
Si 0.374996904 0.687444407 0.124997945
Si 0.499999985 0.499106026 0.000000024
Si 0.500067738 0.624836071 0.249792949
Si 0.750273496 0.499994524 0.249726878
Si 0.750006960 0.624938625 -0.000003384
Si 0.875522802 0.562209402 0.375044555
Si 0.624955299 0.562209302 0.124477213
Si 0.625066488 0.687346450 0.374933729
Si 0.875123205 0.687447594 0.124877200
Si 0.000000003 0.750011346 0.000000007
Si -0.000003634 0.875076203 0.249993877
Si 0.249978767 0.750040713 0.249979679
Si 0.249993007 0.875076461 -0.000003208
Si 0.374932810 0.812673559 0.374933129
Si 0.124876902 0.812573655 0.124877838
Si 0.124477693 0.937797319 0.375044322
Si 0.375044185 0.937797500 0.124478090
Si 0.500000046 0.750011476 -0.000000046
Si 0.499931159 0.875178398 0.249792406
Si 0.750021382 0.749982574 0.249979797
Si 0.750007042 0.875076468 0.000003127
Si 0.875003406 0.812576538 0.374997120
Si 0.625003497 0.812576557 0.124997958
Si 0.625030709 0.937570468 0.374969778
Si 0.875083292 0.937621247 0.124917112
Si -0.000000000 0.499106316 0.499999909
Si -0.000003689 0.624938752 0.750006643
Si 0.249727104 0.499994724 0.750272588
Si 0.249792310 0.624836133 0.500067602
Si 0.375044761 0.562209322 0.875522799
Si 0.124477283 0.562209438 0.624955352
Si 0.124876844 0.687447612 0.875122785
Si 0.374933493 0.687346458 0.625066232
Si 0.499999924 0.499973530 0.499999970
Si 0.499932230 0.624836071 0.750207004
Si 0.749964575 0.499827705 0.749964951
Si 0.750207723 0.624836128 0.499932303
Si 0.875082310 0.562385456 0.875082195
Si 0.625031332 0.562436181 0.625031053
Si 0.625003131 0.687444403 0.875002009
Si 0.875003205 0.687444743 0.625002391
Si 0.000000018 0.750011596 0.499999954
Si 0.000003707 0.875076192 0.750006110
Si 0.249978652 0.749982582 0.750020166
Si 0.249791430 0.875178501 0.499931284
Si 0.374996512 0.812576560 0.875002002
Si 0.124996626 0.812576531 0.625002865
Si 0.124916778 0.937621186 0.875082874
Si 0.374969335 0.937570458 0.625030199
Si 0.499999988 0.750010788 0.500000006
Si 0.500068868 0.875178406 0.750207525
Si 0.750021267 0.750040725 0.750020306
Si 0.750208597 0.875178514 0.500068689
Si 0.875123110 0.812573668 0.875122134
Si 0.625067146 0.812673544 0.625066839
Si 0.624955850 0.937797493 0.875521916
Si 0.875522296 0.937797314 0.624955630
K_POINTS automatic
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