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[交流] 在線答疑:Wien2k的問題

希望能在這里跟大家一起交流探討涉及Wien2k的問題。
希望做Wien2k的朋友有什么建議、資料或信息能在這里提供出來，以便交流！
以下內(nèi)容隨時(shí)補(bǔ)充~~~~

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歡迎提問，提問有獎(jiǎng)。
更歡迎高手們前來解答問題，合理的答案有重獎(jiǎng)！
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[ Last edited by wuli8 on 2009-11-10 at 16:41 ]

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1樓 2008-12-01 21:19:07

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wuli8

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★ ★ ★
wuchenwf(金幣+3,VIP+0):謝謝 8-21 20:05

引用回帖:

I have a question about the structure optimization using WIEN2k. I want
to optimize a crystal structure, say, tetragonal ZrO2,
which has three structural variables, the two lattice constants a, c,
and an internal variable d_z.  WIEN2k provides the functions of
(1) optimize volume with fixed c/a ratio
(2) Optimize c/a ratio with fixed volume
(3) optimize internal variables with fixed lattice constant,
I guess taking different order of these optimization procedures would
lead to different results. Ideally I guess one should repeat these three
procedures
for several times until convergence is reached.
My questions are : are  there any empirical schemes to obtain the
optimized structure more efficiently ? Is the self-consistency really
necessary?
If not,  which order should one take to obtain the most reliable results?

Thank you very much in advance!

引用回帖:

In the latest option there is a possibility to generate struct files for
c and a variation simultaneously.

edit optimize.job (and uncomment/adapt the "min_lapw line", comment the
"run_lapw" line.)

This way you simultaneously optimize the internal parameters for each
pair of a and c.

PS: I do this in 2 steps, first with a rather small RKmax+ k-mesh; then
(using the "preoptimized" structures with a better RKmax and k-mesh).
But this requires some experience and "feeling" for proper parameters.

252樓2009-08-04 15:41:05

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編譯時(shí)出現(xiàn)如下問題，請問如何解決？
謝謝！
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

贊一下

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2樓2008-12-02 10:42:11

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fansw1129

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★ ★
wuli8(金幣+2,VIP+0):感謝您的交流！(*^__^*) ……能講的更仔細(xì)些就好了。

估計(jì)是編譯器沒有裝好

贊一下(10人)

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3樓2008-12-02 20:42:14

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引用回帖:

Originally posted by fansw1129 at 2008-12-2 20:42:
估計(jì)是編譯器沒有裝好

能不能講的具體些，謝謝

贊一下

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4樓2008-12-02 22:31:06

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