[QE-users] Inconsistentcy in eband values with NSCF+SOC calculations using pw.x
Yashika Gautam
yashika1998 at myyahoo.com
Tue Nov 12 07:20:06 CET 2024
Dear All,
I am trying to calculate "eband" values using SOC-NSCF calculations with fixed magnetization {like - magnetization along [001], z direction}, in the context of Magnetic anisotropy calculation.However, each time I obtain a slightly different value for eband (like, -9532.98 Ry, -9532.89 Ry, etc). Notably, the scf-charge density is exactly the same every time.
I am calculating the eband values through the following procedure:-
(i) Get a well converged (with convergence criteria < 1.0e-09) non-relativistic charge density through scf-calculations.(ii) After that, the nscf calculation with SOC and fixed magnetization direction is performed (kindly see the input file for more details).
The scf and nscf input files are as follow {CFA-(111) slabs} –
SCF input-file:-
&CONTROL outdir = "./z111Top0" prefix = "z111Top0" calculation = "scf" forc_conv_thr = 1.00000e-02 max_seconds = 252000 nstep = 100 pseudo_dir = "./"/
&SYSTEM celldm(1) = 7.60747049 ibrav = 0 nat = 31 ntyp = 3 ecutwfc = 1.50000e+02 nspin = 2 occupations = "tetrahedra_opt" starting_magnetization(1) = 0.00000e+00 starting_magnetization(2) = 2.00000e-01 starting_magnetization(3) = 2.00000e-01/
&ELECTRONS conv_thr = 1.00000e-09 electron_maxstep = 2000 mixing_beta = 4.00000e-01 mixing_mode = "local-TF"/
K_POINTS {automatic} 25 25 1 0 0 0
ATOMIC_SPECIESAl 26.98154 Al.pbe-nl-rrkjus_psl.1.0.0.UPFCo 58.93320 Co.pbe-spn-rrkjus_psl.0.3.1.UPFMn 54.93804 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS {alat} 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 11.091685918
ATOMIC_POSITIONS {angstrom}Co 0.000000000 0.000000000 10.095121784Mn -0.000002000 2.324240000 10.858081301Co 2.012852000 1.162118000 11.546721352Al 0.000000000 0.000000000 12.472872380Co -0.000002000 2.324240000 13.295499768Fe 2.012852000 1.162118000 14.108629000Fe -0.000002000 2.324240000 30.543169000Co 0.000000000 0.000000000 14.930222000Co 0.000000000 0.000000000 29.721576000Al -0.000002000 2.324240000 15.752261000Al 2.012852000 1.162118000 28.899537000Fe 0.000000000 0.000000000 17.395447000Fe 0.000000000 0.000000000 27.256351000Co -0.000002000 2.324240000 18.217041000Co 2.012852000 1.162118000 26.434757000Al 2.012852000 1.162118000 19.039080000Al -0.000002000 2.324240000 25.612718000Fe -0.000002000 2.324240000 20.682266000Fe 2.012852000 1.162118000 23.969532000Co 2.012852000 1.162118000 21.504306000Co -0.000002000 2.324240000 23.147492000Al 0.000000000 0.000000000 22.325899000Co 0.000000000 0.000000000 24.791125000Co 0.000000000 0.000000000 19.860673000Co -0.000002000 2.324240000 28.077944000Co 2.012852000 1.162118000 16.573854000Co 2.012852000 1.162118000 31.356298232Al 0.000000000 0.000000000 32.178925620Co -0.000002000 2.324240000 33.105076648Fe 2.012852000 1.162118000 33.793716699Co 0.000000000 0.000000000 34.556676216
------------------
NSCF Input file :-
&CONTROL outdir = "./z111Top0" prefix = "z111Top0" calculation = "nscf" forc_conv_thr = 1.00000e-02 max_seconds = 252000 nstep = 100 pseudo_dir = "./" verbosity = 'high'/
&SYSTEM celldm(1) = 7.60747049 ibrav = 0 nat = 31 ntyp = 3 ecutwfc = 1.50000e+02 lforcet = .true. lspinorb = .true. noncolin = .true. nosym = .true. angle1(1)= 0.0, angle2(1)= 0.0 angle1(2)= 0.0, angle2(2)= 0.0 angle1(3)= 0.0, angle2(3)= 0.0 occupations = "tetrahedra_opt" starting_magnetization(1) = 0.00000e+00 starting_magnetization(2) = 2.00000e-01 starting_magnetization(3) = 2.00000e-01/
&ELECTRONS conv_thr = 1.00000e-09 electron_maxstep = 2000 mixing_beta = 4.00000e-01 mixing_mode = "local-TF"/
K_POINTS {automatic} 25 25 1 0 0 0
ATOMIC_SPECIESAl 26.98154 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPFCo 58.93320 Co.rel-pbe-spn-rrkjus_psl.0.3.1.UPFFe 54.93804 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS {alat} 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 11.091685918
ATOMIC_POSITIONS {angstrom}Co 0.000000000 0.000000000 10.095121784Fe -0.000002000 2.324240000 10.858081301Co 2.012852000 1.162118000 11.546721352Al 0.000000000 0.000000000 12.472872380Co -0.000002000 2.324240000 13.295499768Fe 2.012852000 1.162118000 14.108629000Fe -0.000002000 2.324240000 30.543169000Co 0.000000000 0.000000000 14.930222000Co 0.000000000 0.000000000 29.721576000Al -0.000002000 2.324240000 15.752261000Al 2.012852000 1.162118000 28.899537000Fe 0.000000000 0.000000000 17.395447000Fe 0.000000000 0.000000000 27.256351000Co -0.000002000 2.324240000 18.217041000Co 2.012852000 1.162118000 26.434757000Al 2.012852000 1.162118000 19.039080000Al -0.000002000 2.324240000 25.612718000Fe -0.000002000 2.324240000 20.682266000Fe 2.012852000 1.162118000 23.969532000Co 2.012852000 1.162118000 21.504306000Co -0.000002000 2.324240000 23.147492000Al 0.000000000 0.000000000 22.325899000Co 0.000000000 0.000000000 24.791125000Co 0.000000000 0.000000000 19.860673000Co -0.000002000 2.324240000 28.077944000Co 2.012852000 1.162118000 16.573854000Co 2.012852000 1.162118000 31.356298232Al 0.000000000 0.000000000 32.178925620Co -0.000002000 2.324240000 33.105076648Fe 2.012852000 1.162118000 33.793716699Co 0.000000000 0.000000000 34.556676216
----------------------------------
I also have performed calculations with three different versions of QE (6.4, 7.1 and 7.3); but experience similar issues.
Kindly help me for the same. Any help will be greatly appreciated.
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