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wuli8荣誉版主 (知名作家)
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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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wuli8
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zxzj05(金币+5,VIP+0):感谢讨论，期待更多好资源 2-13 11:25
zxzj05(金币+5,VIP+0):感谢讨论，期待更多好资源 2-13 11:25
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这是主要的安装步骤： Howto-WIEN2k v 0.12 May 8 2006 ============================= 0. make sure you got some good compiler and libraries, e.g. ifort9 and mkl8 or later (free for academic use from intel) on your computer If you are the administrator of the computer update '/etc/ld.so.conf' with paths to the libraries you are using: /opt/intel/fc/9.0/lib /opt/intel/mkl/8.0.1/lib/32 (just an example above) and run 'ldconfig' check that the compiler is in your path (if you enter 'ifort' is it found?) 1. copy a recent distribution of WIEN2k, for example 'WIEN2k_06.2_060309.tar' located at '/HOME/ikeno' on "earth" or at '/home/weine' on "earth" For the following steps also refer to the WIEN2k manual ======================================================= also check http://www.wien2k.at/reg_user/index.html for F.A.Q. and searching the WIEN2k mailing list 2. create a directory to install WIEN2k, for example 'WIEN2k/06.2' move your tar-file there, expand files etc: $ tar xvf WIEN2k_06.2_060309.tar $ gzip -d *.gz $ ./expand_lapw clean up a bit by: $ mkdir tars $ mv *.tar tars 3. configure and compile WIEN2k by running $ ./siteconfig you can choose for example system 'J' modify the settings 'O', 'L' and 'R', I use the following compiler flags on a 64-bit Opteron system: O (FOPT) -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xW L (LDFLAGS) -L/opt/intel/fce/9.0/lib -i-static -lguide_stats -lsvml -lpthread R (R_LIBS) -L/opt/intel/mkl/8.0.1/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread on a 32-bit Pentium 4 system I just modify: -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xW -L/opt/intel/fc/9.0/lib -i-static -lguide_stats -lsvml -lpthread -L/opt/intel/mkl/8.0.1/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread you can also ask Ikeno-san for good compiler flags on your system you might also try the default flags for system 'J' and check if they work use the appropriate version of ifort, depending if you use 32-bit or 64-bit system for itanium systems the compiler and flags would be a bit different I found the flags I'm using by reading 'Fecher_CompileIntel.pdf' the parameters NMATMAX and NMATMUL should reflect the RAM available on your computer, e.g. on my 8 GB RAM opteron I used (though I'm no expert) NMATMAX = 80000 NMATMUL = 8000 this also depends on 4. configure the user environment $ ./userconfig Questions about running WIEN2k ============================== - first ask people in the group who are using it (Yoshioka-san, Kuwabara-san and me, as far as I know) - refer to the WIEN2k manual, website (the F.A.Q. and mailinglist) Supercell calculations ====================== One easy method for creating supercells: (1) download appropriate experimental .cif file from the open database: http://sdpd.univ-lemans.fr/cod/index.html (2) import the .cif file in the 'MS modeling' program for 'Windows' 'File' ->'Import' a supercell is easily created by using: 'Build' ->'Symmetry' ->'Supercell' to export back to another .cif file, just use 'File' ->'Export' (3) before uploading the .cif file into WIEN2k one need to undosify the file, use $ perl -pi -e 's/\r\n/\n/g' name_of_file (4) copy the .cif file to the workdir and use 'StructGenTM' beware that when you load the .cif file into WIEN2k, the last digits will be set to zeros, e.g. '0.22222000' instead of '0.22222222' this should be fixed - by hand, or much more preferably by a script (I use a script called 'mksr' which search and replace patterns in files) (5) for 'StructGenTM' to understand that you want to make a supercell calc you must break the symmetry somehow (if you're not doing impurity calc) Running jobs directly (without the webinterface) ================================================ you may not always be able to run the webinterface for WIEN2k on the machine you want to run your jobs on. Fortunately it is very easy to use anyway, e.g.: (1) copy the .struct file to your workdir (2) $ init_lapw follow the instructions, it might be useful to have 'export EDITOR="vi"' in .bashrc (3) $ run_lapw -ec 0.0001 -i 30 start calcs, flags here just as example. A (better?) alternative might be to run the jobs from a script instead, e.g. in the file 'run': ------------------------------------- # my WIEN2k script-file, 8 May 2006 cd /home/path_to_my_workdir run_lapw -ec 0.0001 -i 30 cd /home/path_to_my_workdir2 run_lapw -ec 0.0001 -i 30 exit ------------------------------------- $ chmod 744 run $ nohup ./run & by using 'nohup' the script will continue to run even after you logout from the computer In the program 'MS modeling' from Accelrys available on Windows systems one can create supercells Using the open database it is possible to download .cif files with experimental information on structures One can use MSm to import .cif files and with them as basis create supercells, later one can export the supercell as a .cif file, which can be read by WIEN2k OBS: when using .cif as a template for creating a WIEN2k .struct, the last three decimals in .struct will be zeros, you have to put in the correct decimals by hand (or with some script) The freely available program xcrysden can read WIEN2k .struct-files and show the structure. |
158楼2009-02-13 10:24:40
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
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