[QE-users] convergence NOT achieved after 100 iterations for spin-orbit coupling
Reem Abdel-Kader Ibrahim
rai11 at fayoum.edu.eg
Thu Mar 11 23:56:02 CET 2021
Dear users,
I have done a spin-polarized calculation for doped graphene nanomesh, but
when I have tried to add the spin-orbit coupling, the convergence for
relax-calculation did not achieve after 100 iterations. I have not changed
anything in the input file except the PPs and nspin, also I have added
noncolin and lspinorb into the input file.
Input file,
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
pseudo_dir = '/psudo' ,
outdir = '/tmp',
prefix= '',
tstress = .true. ,
tprnfor = .true. ,
forc_conv_thr = 1.00e-03,
wf_collect=.true.,
nstep = 200,
max_seconds = 65000 ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 27.89615,
nat = 66,
ntyp = 3,
nspin=4,
starting_magnetization(1)= 0.5,
noncolin= .true. ,
lspinorb= .true. ,
ecutwfc = 60.0 ,
ecutrho = 600.0 ,
nbnd = 280,
occupations = 'smearing' ,
degauss = 0.002 ,
smearing = 'fermi-dirac' ,
/
&ELECTRONS
conv_thr = 1.0e-9 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.2 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'damp',
pot_extrapolation = 'second_order',
wfc_extrapolation = 'second_order',
/
CELL_PARAMETERS
0.8660254037844386 -0.5 0.000000000
0.8660254037844386 0.5 0.000000000
0.000000000 0.000000000 1.05
ATOMIC_SPECIES
Sc 44.955912 Sc.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
C 12.01070 C.rel-pbe-n-kjpaw_psl.1.0.0.UPF
N 14.0067 N.rel-pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Sc -0.01172422 -0.00229281 1.57124774
C 1.40619419 -0.00231833 1.57398292
C 2.11189463 -1.25230193 1.57415806
C 2.11211866 1.24751828 1.57385102
C 3.54724982 -1.23888973 1.57401669
C 3.54741847 1.23404436 1.57384665
C 4.25567319 -2.46715404 1.57131900
C 4.27630343 -0.00242496 1.57381525
C 4.25634189 2.46202282 1.57127435
C 5.69899295 -2.44679380 1.57112957
C 5.70292486 -0.00267281 1.57434841
C 5.69977245 2.44143906 1.57146618
C 6.41091214 -3.67964743 1.57134275
C 6.45298022 -1.22842570 1.57600295
C 6.45359673 1.22275074 1.57625859
C 6.41140618 3.67441934 1.57168854
C 7.84319375 -3.63598265 1.57609072
C 7.90378882 -1.17051664 1.58989905
C 7.90434471 1.16424864 1.59009945
C 7.84356954 3.63046015 1.57614348
C 8.52976057 -4.89815882 1.57457762
C 8.61885920 -2.40868085 1.58989610
C 8.61896606 2.40284409 1.58999518
C 8.52952601 4.89308832 1.57430173
C 9.96634806 -4.86044795 1.57622484
N 8.62224356 -0.00352569 1.60945848
C 9.96605819 4.85586816 1.57578444
C 10.64456300 -6.12274136 1.57116181
C 10.64121306 -3.57475321 1.59016962
N 9.98894892 -2.36900225 1.60966830
N 9.98899376 2.36357974 1.60986006
C 10.64083251 3.56996111 1.58988193
C 10.64442875 6.11821000 1.57103463
C 12.06822408 -6.12316248 1.57119417
C 12.06814092 6.11860928 1.57144495
C 12.07125142 -3.57549776 1.59007931
N 12.72214780 -2.36949512 1.60934497
N 12.72146699 2.36452513 1.60849696
C 12.07102429 3.57096840 1.58990576
C 12.74630267 -4.86100258 1.57620788
C 12.74627243 4.85657646 1.57654720
N 14.08808356 -0.00301900 1.60631823
C 14.18270337 -4.89828823 1.57450407
C 14.09265959 -2.40804734 1.58964259
C 14.09212656 2.40299113 1.58947051
C 14.18257631 4.89339321 1.57486167
C 14.86864507 -3.63561595 1.57632099
C 14.86825362 3.63063195 1.57651482
C 14.80809766 -1.16968100 1.58839124
C 14.80728368 1.16430945 1.58835638
C 16.30097232 -3.67902282 1.57153397
C 16.25929249 -1.22777935 1.57556833
C 16.25865317 1.22250564 1.57546209
C 16.30042857 3.67395480 1.57154906
C 17.01314415 -2.44616926 1.57172504
C 17.00956055 -0.00250377 1.57399870
C 17.01244936 2.44090986 1.57154045
C 18.45670005 -2.46641261 1.57194370
C 18.45608798 2.46154984 1.57171898
C 18.43623296 -0.00234742 1.57429762
C 19.16582548 -1.23855761 1.57455791
C 19.16568451 1.23394473 1.57446677
C 20.60119317 -1.25205088 1.57419693
C 20.60101196 1.24723637 1.57429256
C 21.30718967 -0.00229704 1.57414896
C 22.72509988 -0.00217042 1.57107333
K_POINTS automatic
1 1 1 0 0 0
I will appreciate any help.
Regards,
Reem
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