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wuli8荣誉版主 (知名作家)
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[交流]
在线答疑:Wien2k的问题
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希望能在这里跟大家一起交流探讨涉及Wien2k的问题。 希望做Wien2k的朋友有什么建议、资料或信息能在 这里提供出来，以便交流！ 以下内容随时补充~~~~ 群名：小木虫wien2k群 群号码：51109254 群名：小木虫 Wien2k(二） 群号码：75403996 欢迎提问，提问有奖。 更欢迎高手们前来解答问题，合理的答案有重奖！ 谢谢！ [ Last edited by wuli8 on 2009-11-10 at 16:41 ] |
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zhangyunli
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小木虫(金币+0.5):给个红包，谢谢回帖交流
wuli8(金币+3,VIP+0):3ks 8-2 14:51
小木虫(金币+0.5):给个红包，谢谢回帖交流
wuli8(金币+3,VIP+0):3ks 8-2 14:51
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Setup of antiferromagnetic calculations requires some tricks which will be described below: You need to construct a unit cell which allows for the desired AF ordering. E.g. for bcc Cr you have to put "P" lattice and 2 NON-equivalent atoms at (0,0,0) and (0.5,0.5,0.5). In order to make nn working properly, you should also specify different labels in the "name(3:10)"-field for the two AF-atoms (Eg. "Cr1" and "Cr2"  . Run init_lapw. nn and/or sgroup determines equivalent atoms. Accept eventually the new struct_nn file (You may have to use the same procedure as described in faq:supercells). Edit case.inst and flip the spin of the second AF atom. This means you must invert the spin-up and dn occupation of this atom. Atoms which carry no spin (e.g. an O between two AF metal atoms) should be made non-spinpolarized by setting equal numbers of up and dn-electrons. For AFM NiO case.inst looks like: Ni Ar 3 5 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N Ni Ar 3 5 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N <=== spin flipped 3,-3,3.0 N <=== spin flipped 4,-1,1.0 N 4,-1,1.0 N O He 3 5 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,1.0 N <=== equal occup for up/dn 2,-2,1.0 N <=== equal occup for up/dn **** End of Input **** End of Input Continue with init_lapw (rerunning lstart) You may try to select "AFM-calculations", generate "case.inclmcopy" and use "runafm_lapw". For simplest use of "afminput" you should provide the nonmagnetic (or ferromagnetic) supergroup in "case.struct_supergroup". Please read the usersguide for more details. (help_lapw and search for AFM). Since these programs are quite new and little tested, I recommend to check the final results of "runafm_lapw" by "runsp_lapw". If the charge distance (grep  IS case.scf) remains small and the magnetic moments do not change, runafm_lapw was successful, otherwise continue with runsp_lapw until convergence.[ Last edited by wuli8 on 2009-8-2 at 14:50 ] |
235楼2009-08-02 14:23:34
wuli8
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编译时出现如下问题，请问如何解决？ 谢谢！ Compile time errors (if any) were: SRC_afminput/compile.msg:make: *** [afminput.o] Error 127 SRC_aim/compile.msg:make[1]: *** [moduls.o] Error 127 SRC_aim/compile.msg:make: *** [real] Error 2 SRC_aim/compile.msg:make[1]: *** [moduls.o] Error 127 SRC_aim/compile.msg:make: *** [complex] Error 2 SRC_balsac-utils/compile.msg:make: [clean] Error 1 (ignored) SRC_balsac-utils/compile.msg:make: *** [outnn2plt.o] Error 127 SRC_broadening/compile.msg:make: *** [broadening.o] Error 127 SRC_cif2struct/compile.msg:make: *** [module.o] Error 127 SRC_clmcopy/compile.msg:make: *** [clmcopy.o] Error 127 SRC_dstart/compile.msg:make: *** [reallocate.o] Error 127 SRC_elast/compile.msg:make: [clean] Error 1 (ignored) SRC_elast/compile.msg:make: *** [genetempl.o] Error 127 SRC_eosfit6/compile.msg:make: [clean] Error 1 (ignored) SRC_eosfit6/compile.msg:make: *** [eosfit6.o] Error 127 SRC_eosfit/compile.msg:make: [clean] Error 1 (ignored) SRC_eosfit/compile.msg:make: *** [eosfit.o] Error 127 SRC_filtvec/compile.msg:make[1]: *** [filtvec.o] Error 127 SRC_filtvec/compile.msg:make: *** [real] Error 2 SRC_filtvec/compile.msg:make[1]: *** [filtvec.o] Error 127 SRC_filtvec/compile.msg:make: *** [complex] Error 2 SRC_fsgen/compile.msg:make: [clean] Error 1 (ignored) SRC_fsgen/compile.msg:make: *** [bcc_fs_mesh.o] Error 127 SRC_initelnes/compile.msg:make: *** [initelnes.o] Error 127 SRC_initxspec/compile.msg:make: *** [initxspec.o] Error 127 SRC_irrep/compile.msg:make: *** [felder.o] Error 127 SRC_joint/compile.msg:make: *** [felder.o] Error 127 SRC_kgen/compile.msg:make: *** [main.o] Error 127 SRC_kram/compile.msg:make: *** [drude.o] Error 127 SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 127 SRC_lapw0/compile.msg:make: *** [seq] Error 2 SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127 SRC_lapw1/compile.msg:make: *** [real] Error 2 SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127 SRC_lapw1/compile.msg:make: *** [complex] Error 2 SRC_lapw2/compile.msg:make[1]: *** [reallocate.o] Error 127 SRC_lapw2/compile.msg:make: *** [real] Error 2 SRC_lapw2/compile.msg:make[1]: *** [reallocate.o] Error 127 SRC_lapw2/compile.msg:make: *** [complex] Error 2 SRC_lapw3/compile.msg:make[1]: *** [atomgrid.o] Error 127 SRC_lapw3/compile.msg:make: *** [real] Error 2 SRC_lapw3/compile.msg:make[1]: *** [atomgrid.o] Error 127 SRC_lapw3/compile.msg:make: *** [complex] Error 2 SRC_lapw5/compile.msg:make[1]: *** [atomgrid.o] Error 127 SRC_lapw5/compile.msg:make: *** [real] Error 2 SRC_lapw5/compile.msg:make[1]: *** [atomgrid.o] Error 127 SRC_lapw5/compile.msg:make: *** [complex] Error 2 SRC_lapw7/compile.msg:make[1]: *** [moduls.o] Error 127 SRC_lapw7/compile.msg:make: *** [real] Error 2 SRC_lapw7/compile.msg:make[1]: *** [moduls.o] Error 127 SRC_lapw7/compile.msg:make: *** [complex] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [reallocate.o] Error 127 SRC_lapwdm/compile.msg:make: *** [real] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [reallocate.o] Error 127 SRC_lapwdm/compile.msg:make: *** [complex] Error 2 SRC_lapwso/compile.msg:make: *** [reallocate.o] Error 127 SRC_lcore/compile.msg:make: *** [cdsld.o] Error 127 SRC_lorentz/compile.msg:make: *** [lorentz.o] Error 127 SRC_lstart/compile.msg:make: *** [cdlsd.o] Error 127 SRC_mini/compile.msg:make: *** [mxpmgrid.o] Error 127 SRC_mixer/compile.msg:make: *** [charge.o] Error 127 SRC_nn/compile.msg:make: *** [struk.o] Error 127 SRC_optic/compile.msg:make[1]: *** [modules.o] Error 127 SRC_optic/compile.msg:make: *** [real] Error 2 SRC_optic/compile.msg:make[1]: *** [modules.o] Error 127 SRC_optic/compile.msg:make: *** [complex] Error 2 SRC_optimize/compile.msg:make: [clean] Error 1 (ignored) SRC_optimize/compile.msg:make: *** [optimize.o] Error 127 SRC_orb/compile.msg:make: *** [modules.o] Error 127 SRC_pairhess/compile.msg:make: *** [energy.o] Error 127 SRC_phonon/compile.msg:make: [clean] Error 1 (ignored) SRC_phonon/compile.msg:make: *** [phonon2wien2k_sym.o] Error 127 SRC_qtl/compile.msg:make: *** [reallocate.o] Error 127 SRC_spacegroup/compile.msg:make: *** [spacegroup.o] Error 127 SRC_spaghetti/compile.msg:make: *** [reallocate.o] Error 127 SRC_structeditor/compile.msg:make[1]: *** [module.o] Error 127 SRC_structeditor/compile.msg:make: *** [all] Error 2 SRC_sumpara/compile.msg:make: *** [errclr.o] Error 127 SRC_supercell/compile.msg:make: *** [supercell.o] Error 127 SRC_symmetry/compile.msg:make: *** [symmetry.o] Error 127 SRC_symmetso/compile.msg:make: *** [symmetso.o] Error 127 SRC_telnes2/compile.msg:make: *** [modules.o] Error 127 SRC_tetra/compile.msg:make: *** [reallocate.o] Error 127 SRC_trig/compile.msg:make: [clean] Error 1 (ignored) SRC_trig/compile.msg:make: *** [rhomb_in5.o] Error 127 SRC_txspec/compile.msg:make: *** [reallocate.o] Error 127 |
2楼2008-12-02 10:42:11
fansw1129
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3楼2008-12-02 20:42:14
wuli8
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4楼2008-12-02 22:31:06
