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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users