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wuli8

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[交流] 在线答疑:Wien2k的问题

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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1楼 2008-12-01 21:19:07

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wuli8

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wuchenwf(金币+3,VIP+0):谢谢 8-21 20:08

引用回帖:

I am using Wien2k_08.1. I'd like to calculate the optical properties of
GaAs using the OPTIC function in Wien. I have run the calculations
without including the interband transitions and it is fine but when I
include the interband contributions, the programme crashes at the Kram
stage. I think the reason for it is that when the interband
contributions are included the eps1 and eps2 outputs of joint are no
longer valid and hence Kram crashes. This is the procedure that I have
followed:

1) run_lapw

  2) x kgen (with 20000 k points)

  3) edit case.in2c, changing TOT to FERMI and writing 101.0 instead of
0.000 in TETRA

  4) x lapw1

  5) x lapw2

  6) Modify case.inop:

  99999 1    number of k-points, first k-point

  0.0 2.2    Emin, Emax for matrix elements

  2          number of choices (columns in *outmat) - 0: MME into
case.mme

  1          Re xx

  3          Re zz

  OFF          ON/OFF writes MME to unit 4

  7)  x opticc

  8)  Modify case.injoint

  1  9999 9999          : LOWER,UPPER and (optional) UPPER-VAL
BANDINDEX

0.0000 0.00100 2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd

  eV                         : output units  eV / ryd  / cm-1

  6                      : SWITCH

  2                      : NUMBER OF COLUMNS

  0.1  0.1  0.3          : BROADENING (FOR DRUDE MODEL - switch 6,7
-ONLY

  9) x joint

  10) Modify case.inkram

  11) It crashes immediately giving the error message:

forrtl: severe (64): input conversion error, unit 10,    file
/home/sk701/Wien2k/GaAs_12-02-08/GaAs_12-02-08.joint
Image             PC             Routine          Line
Source
kram             000000000044BE97  Unknown             Unknown
Unknown
kram             000000000044A25E  Unknown             Unknown
Unknown
kram             000000000042E274  Unknown             Unknown
Unknown
kram             00000000004094E3  Unknown             Unknown
Unknown
kram             000000000040914C  Unknown             Unknown
Unknown
kram             0000000000418218  Unknown             Unknown
Unknown
kram             0000000000402CD0  Unknown             Unknown
Unknown
kram             000000000040272A  Unknown             Unknown
Unknown
libc.so.6       00002AAAAAE4B5AA  Unknown             Unknown
Unknown
kram             000000000040266A  Unknown             Unknown
Unknown
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /usr/local/wien2k_new/kram kram.def failed

I have searched through the mailing list and other people seemed to have
had the same problem but I couldn't find an answer to anyone's problem
posted on the list. I have run the calculations for TiC as well but the
same problem occurs. I would appreciate your suggestions on how to solve
this problem.

引用回帖:

You have made already the proper analysis:
You need to run the intraband contributions first (and get the Plasma
frequency out of it, which you should place into case.inkram).
Then calculate the interband part and kram.

PS: Intraband contributions are for metals ! Thus you should not even
attempt them for GaAs.

So don't use switch 6 incase.injoint

250楼2009-08-03 21:20:36

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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