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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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zxzj05(金币+5,VIP+0):感谢讨论，期待更多好资源 2-13 11:25

引用回帖:

Originally posted by shiy at 2009-2-12 15:58:
请问哪位大侠在fedora下编译wien2k_08.1成功过，希望给出编译环境，比如ifort和mkl版本和参数选择？

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.

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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

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2楼2008-12-02 10:42:11

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