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【求助】wien2k 中w2web的使用問題

我已經(jīng)安裝了wien2k和perl 程序。但是在執(zhí)行w2web命令時(shí)提示如下錯(cuò)誤：
bash: /home/user/wien2k_07//w2web:   /home/user/perl/perl-5.10.0: bad interpreter: 權(quán)限不夠
我已經(jīng)試過用root身份登陸仍不能解決這個(gè)問題。
有哪位蟲又知道如何解決這個(gè)問題？

我用的是suse enterprise server 10，
./siteconfig_lapw
./userconfig_lapw
然后重啟系統(tǒng)，在wien的目錄下直接運(yùn)行w2web，然后就開始自動設(shè)置了。

【求助】如何利用wien2k計(jì)算摻雜體系charged state 的能量？修改那些文件？如何修改？



如何利用wien2k計(jì)算摻雜體系charged state 的能量和性質(zhì)？在計(jì)算時(shí)如何修改輸入文件？
如果想計(jì)算一個(gè)體系+1價(jià)時(shí)的能量，怎么才能使計(jì)算的體系失去一個(gè)電子？修改那些文件？如何修改？

WIEN2K做XSPEC計(jì)算遇錯(cuò)

我在用WIEN2K做XSPEC計(jì)算的時(shí)候遇到這樣一個(gè)錯(cuò)誤提示：
Start TXSPEC
TXSPEC - Error
0.004u 0.008s 0:00.00 0.0%      0+0k 0+0io 0pf+0w

>   stop error txspec xspec.def
0.132u 0.020s 0:00.15 100.0%    0+0k 0+0io 0pf+0w
error: command   /home/wien2k/WIEN2k07/ xspec xspec.def   failed
請問這是什么問題造成的，解決辦法是什么？
謝謝！

【求助】Wien2k求救-uplapw1.def failed



做CeO2的supercell計(jì)算，supercell為1*1*1,類型選擇P，我把其中的一個(gè)氧原子去掉，初始化計(jì)算全部用的是默認(rèn)值,初始化正常。做spin polarize的SCF循環(huán)第一步uplapw1.def failed.報(bào)錯(cuò)。

因?yàn)槲沂莿倢W(xué)不久，實(shí)在是找不出什么原因了，這幾天急死了。哪位大俠能否指點(diǎn)一二，在下不勝感激。

Ps:CeO2的晶體學(xué)數(shù)據(jù)：

Ce z=58,[Xe]4f1-5d1-6s2; O z=8;1s2-2s2-2p4

Space Group F m -3 m
SG Number   225

Unit Cell   a=b=c=5.411  90. 90. 90.

atom position: Ce(0,0,0) O(0.25,0.25,0.25)

哪位能夠指點(diǎn)啊，或者把計(jì)算步驟發(fā)到我的郵箱：0539sfs#163.com

非常感謝。
運(yùn)行界面的錯(cuò)誤如下：
Calculating VoCoCeO in /home/syq/VoCoCeO
on localhost.localdomain with PID 5402

    start         ( 3 18:09:19 CST 2008) with lapw0 (80/20 to go)

    cycle 1         ( 3 18:09:19 CST 2008)         (80/20 to go)

>   lapw0         (18:09:19) 13.468u 0.117s 0:13.92 97.4%        0+0k 0+0io 16pf+0w
>   lapw1  -c -up           (18:09:33) 3.078u 0.275s 0:03.62 92.2%        0+0k 0+0io 35pf+0w
error: command   /home/wien2k/lapw1c uplapw1.def   failed

>   stop error
另外uplapw1.error的內(nèi)容為：
Error in Lapw1.

我初始化全部用的是默認(rèn)值，嘗試改變了K值，沒有成功。
另外做去掉一個(gè)氧原子的1*1*2的超晶格也是同樣的錯(cuò)誤，我真的沒有辦法了，希望指點(diǎn)。

wien2k是如何實(shí)現(xiàn)并行的？

我們的Wien2K裝上了，但是不知道怎么并行運(yùn)算？敢問哪位知道，請賜教.

可以用k點(diǎn)并行。利用.machine文件�？纯凑f明書，里面有介紹的 。
可以用k點(diǎn)并行。利用.machine文件。看看說明書，里面有介紹的

實(shí)現(xiàn)flapw很復(fù)雜，因?yàn)榍蛑C函數(shù)展開的緣故。目前比較成熟的都是關(guān)于K點(diǎn)并行。平面波贗勢的并行算法在這里行不通的。

【求助】wien2k可以算亞鐵磁性嗎？

請教wien2k如何算亞鐵磁性？謝謝！

誰有WIEN2K在Linux下的安裝過程說明？

以前聽人說有位高人在SUSE上安裝成功后，寫過一個(gè)安裝過程說明，不知誰有這個(gè)文件，共享一下多謝！
email:  cougarlz@lut.cn

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.

【求助】請問wien2k可以在root用戶下編譯運(yùn)行嗎？

請問wien2k可以在root用戶下編譯運(yùn)行嗎？
如果使用其他用戶登陸，需要注意什么？
對登陸shell有沒有要求？
謝謝��！  

既然其他用戶都可以用，那root用戶肯定是沒問題的。據(jù)我所知對于其他用戶好像沒有什么要求吧。對于shell，bash和csh都可以，那要看個(gè)人喜好了我用的是csh，因?yàn)閣ien2k有很多獨(dú)立的子程序組成的，而且這些子程序是通過csh連接的（UG有說過的）。至于shell的選擇會不會影響什么，沒有測試過。只要能用就行了，沒有其他追求了