[QE-users] relax calculations of antiferromagnetic slab
Diship Srivastava
dishipsrivastava at gmail.com
Sat Nov 21 13:06:00 CET 2020
Hi,
I am doing a relax type calculation on a (010) slab of FeOOH. In
literature it was mentioned that it is an antiferromagnetic with local
magnetic moments on Fe ions alternating along cell b axis & with
moments aligned parallel to cell c axis (PHYSICAL REVIEW B 79, 165101
2009 ) . ALso it is a charge transfer insulator with band gap 2.5
ev.
What changes do I make to my input file to get these features correctly?
Thanks in advance.
_______________________________________________
&CONTROL
calculation = 'relax'
etot_conv_thr = 1.4000000000d-03
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'goethite'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
! restart_mode = 'restart'
/
&SYSTEM
degauss = 2.2049585400d-02
ecutrho = 1.0800000000d+03
ecutwfc = 9.0000000000d+01
ibrav = 0
nat = 140
nspin = 2
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
starting_magnetization(1) = 3.1250000000d-01
starting_magnetization(2) = 1.0000000000d-01
starting_magnetization(3) = 1.0000000000d-01
/
&ELECTRONS
conv_thr = 2.8000000000d-08
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Fe 55.847 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Fe 0.2499999756 0.2143239887 0.3553489986
Fe 0.2499999756 0.4415967069 0.3553489986
Fe 0.5833333127 0.2143239887 0.3553489986
Fe 0.5833333127 0.4415967069 0.3553489986
Fe 0.9166666499 0.2143239887 0.3553489986
Fe 0.9166666499 0.4415967069 0.3553489986
Fe 0.2499999756 0.1265851132 0.8553490524
Fe 0.2499999756 0.3538578314 0.8553490524
Fe 0.5833333127 0.1265851132 0.8553490524
Fe 0.5833333127 0.3538578314 0.8553490524
Fe 0.9166666499 0.1265851132 0.8553490524
Fe 0.9166666499 0.3538578314 0.8553490524
Fe 0.0833333616 0.0129487296 0.6446510094
Fe 0.0833333616 0.2402214478 0.6446510094
Fe 0.4166666987 0.0129487296 0.6446510094
Fe 0.4166666987 0.2402214478 0.6446510094
Fe 0.7500000358 0.0129487296 0.6446510094
Fe 0.7500000358 0.2402214478 0.6446510094
Fe 0.0833333616 0.1006876051 0.1446509557
Fe 0.0833333616 0.3279603233 0.1446509557
Fe 0.4166666987 0.1006876051 0.1446509557
Fe 0.4166666987 0.3279603233 0.1446509557
Fe 0.7500000358 0.1006876051 0.1446509557
Fe 0.7500000358 0.3279603233 0.1446509557
H 0.0833333616 0.0900496641 0.4090589851
H 0.0833333616 0.3173223824 0.4090589851
H 0.4166666987 0.0900496641 0.4090589851
H 0.4166666987 0.3173223824 0.4090589851
H 0.7500000358 0.0900496641 0.4090589851
H 0.7500000358 0.3173223824 0.4090589851
H 0.0833333616 0.0235867195 0.9090589394
H 0.0833333616 0.2508594377 0.9090589394
H 0.4166666987 0.0235867195 0.9090589394
H 0.4166666987 0.2508594377 0.9090589394
H 0.7500000358 0.0235867195 0.9090589394
H 0.7500000358 0.2508594377 0.9090589394
H 0.2499999756 0.1372231031 0.5909410230
H 0.2499999756 0.3644958213 0.5909410230
H 0.5833333127 0.1372231031 0.5909410230
H 0.5833333127 0.3644958213 0.5909410230
H 0.9166666499 0.1372231031 0.5909410230
H 0.9166666499 0.3644958213 0.5909410230
H 0.2499999756 0.2036859987 0.0909409692
H 0.2499999756 0.4309587660 0.0909409692
H 0.5833333127 0.2036859987 0.0909409692
H 0.5833333127 0.4309587660 0.0909409692
H 0.9166666499 0.2036859987 0.0909409692
H 0.9166666499 0.4309587660 0.0909409692
O 0.0833333616 0.1568801062 0.3042889987
O 0.0833333616 0.3841528245 0.3042889987
O 0.4166666987 0.1568801062 0.3042889987
O 0.4166666987 0.3841528245 0.3042889987
O 0.7500000358 0.1568801062 0.3042889987
O 0.7500000358 0.3841528245 0.3042889987
O 0.0833333616 0.1840289467 0.8042889530
O 0.0833333616 0.4113016649 0.8042889530
O 0.4166666987 0.1840289467 0.8042889530
O 0.4166666987 0.4113016649 0.8042889530
O 0.7500000358 0.1840289467 0.8042889530
O 0.7500000358 0.4113016649 0.8042889530
O 0.2499999756 0.0703926120 0.6957110094
O 0.2499999756 0.2976653303 0.6957110094
O 0.5833333127 0.0703926120 0.6957110094
O 0.5833333127 0.2976653303 0.6957110094
O 0.9166666499 0.0703926120 0.6957110094
O 0.9166666499 0.2976653303 0.6957110094
O 0.2499999756 0.0432437716 0.1957109557
O 0.2499999756 0.2705164898 0.1957109557
O 0.5833333127 0.0432437716 0.1957109557
O 0.5833333127 0.2705164898 0.1957109557
O 0.9166666499 0.0432437716 0.1957109557
O 0.9166666499 0.2705164898 0.1957109557
O 0.0833333616 0.0439278476 0.4432959913
O 0.0833333616 0.2712005659 0.4432959913
O 0.4166666987 0.0439278476 0.4432959913
O 0.4166666987 0.2712005659 0.4432959913
O 0.7500000358 0.0439278476 0.4432959913
O 0.7500000358 0.2712005659 0.4432959913
O 0.0833333616 0.0697085360 0.9432959456
O 0.0833333616 0.2969812542 0.9432959456
O 0.4166666987 0.0697085360 0.9432959456
O 0.4166666987 0.2969812542 0.9432959456
O 0.7500000358 0.0697085360 0.9432959456
O 0.7500000358 0.2969812542 0.9432959456
O 0.2499999756 0.1833448706 0.5567040168
O 0.2499999756 0.4106176378 0.5567040168
O 0.5833333127 0.1833448706 0.5567040168
O 0.5833333127 0.4106176378 0.5567040168
O 0.9166666499 0.1833448706 0.5567040168
O 0.9166666499 0.4106176378 0.5567040168
O 0.2499999756 0.1575642312 0.0567039630
O 0.2499999756 0.3848369495 0.0567039630
O 0.5833333127 0.1575642312 0.0567039630
O 0.5833333127 0.3848369495 0.0567039630
O 0.9166666499 0.1575642312 0.0567039630
O 0.9166666499 0.3848369495 0.0567039630
O 1.0833333730 0.1568801062 0.3042889987
O 1.0833333730 0.2712005659 0.4432959913
O 1.0833333730 0.3841528245 0.3042889987
O 0.2499999756 0.1575642312 1.0567039711
O 0.2499999756 0.3848369495 1.0567039711
O 0.5833333127 0.1575642312 1.0567039711
O 0.5833333127 0.3848369495 1.0567039711
O 0.9166666499 0.1575642312 1.0567039711
O 1.0833333730 0.0697085360 0.9432959456
O 1.0833333730 0.1840289467 0.8042889530
O 0.9166666499 0.3848369495 1.0567039711
O 1.0833333730 0.4113016649 0.8042889530
O 1.0833333730 0.2969812542 0.9432959456
O -0.0833333616 0.0703926120 0.6957110094
O -0.0833333616 0.1833448706 0.5567040168
O -0.0833333616 0.2976653303 0.6957110094
O -0.0833333616 0.0432437716 0.1957109557
O -0.0833333616 0.1575642312 0.0567039630
O 0.0833333616 0.0697085360 -0.0567040625
O -0.0833333616 0.2705164898 0.1957109557
O -0.0833333616 0.3848369495 0.0567039630
O 0.0833333616 0.2969812542 -0.0567040625
O 0.4166666987 0.0697085360 -0.0567040625
O 0.4166666987 0.2969812542 -0.0567040625
O 0.7500000358 0.0697085360 -0.0567040625
O 0.7500000358 0.2969812542 -0.0567040625
H 1.0833333730 0.3173223824 0.4090589851
H 0.2499999756 0.2036859987 1.0909409773
H 0.2499999756 0.4309587660 1.0909409773
H 0.5833333127 0.2036859987 1.0909409773
H 0.5833333127 0.4309587660 1.0909409773
H 0.9166666499 0.2036859987 1.0909409773
H 1.0833333730 0.0235867195 0.9090589394
H 0.9166666499 0.4309587660 1.0909409773
H 1.0833333730 0.2508594377 0.9090589394
H -0.0833333616 0.1372231031 0.5909410230
H -0.0833333616 0.2036859987 0.0909409692
H 0.0833333616 0.0235867195 -0.0909409692
H -0.0833333616 0.4309587660 0.0909409692
H 0.0833333616 0.2508594377 -0.0909409692
H 0.4166666987 0.0235867195 -0.0909409692
H 0.4166666987 0.2508594377 -0.0909409692
H 0.7500000358 0.0235867195 -0.0909409692
H 0.7500000358 0.2508594377 -0.0909409692
K_POINTS automatic
3 2 3 0 0 0
CELL_PARAMETERS angstrom
9.1683568954 0.0000000000 0.0000000000
0.0000000000 20.4246292114 0.0000000000
0.0000000000 0.0000000000 10.0555229187
--
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India
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