应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

Znn3bq.jpeg
小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 在线答疑:Wien2k的问题
27516/28返回列表首页上一页141516171819下一页末页
查看: 11335  |  回复: 274
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前主题已经存档。

lineng0724

木虫 (小有名气)

请教：wien2k计算如何编辑case.injoint

Hop63cm.injoint
1   20                    : LOWER AND UPPER BANDINDEX
   0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
     4                        : SWITCH  
     2                        : NUMBER OF COLUMNS
   0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION  
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)  
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
赞一下 回复此楼
151楼2009-01-16 10:28:44
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

lineng0724

木虫 (小有名气)

请教：wien2k计算如何编辑case.inkram

case.inkram

0.1    Gamma: broadening of interband spectrum
  0.0    energy shift (scissors operator)
  0      add intraband contributions? yes/no: 1/0
12.60   plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms
赞一下 回复此楼
152楼2009-01-16 10:29:47
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

ylyan

木虫 (小有名气)

.in5文件

请问，在计算电荷密度图时，有一步要修改.in5文件，请问在不用w2web的情况下，.in5文件是怎么产生的，用什么命令？谢了！
赞一下 回复此楼
153楼2009-01-21 16:43:47
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

shiy

木虫 (小有名气)

wien2k_08.1编译

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？
赞一下 回复此楼
154楼2009-02-12 15:58:48
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wuli8

荣誉版主 (知名作家)

…………

优秀版主优秀版主
suse不好吗？
建议suse。
赞一下 回复此楼
…………
155楼2009-02-12 19:37:33
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

zxzj05

荣誉版主 (著名写手)
★ ★ ★
wuli8(金币+3,VIP+0):(*^__^*) 2-12 21:21
引用回帖:
Originally posted by ylyan at 2009-1-21 16:43:
请问，在计算电荷密度图时，有一步要修改.in5文件，请问在不用w2web的情况下，.in5文件是怎么产生的，用什么命令？谢了！

试试rhomb in5
回复此楼
储氢家族欢迎储氢研究者！
156楼2009-02-12 20:53:09
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

zxzj05

荣誉版主 (著名写手)
★ ★ ★ ★ ★
wuli8(金币+5,VIP+0):(*^__^*) 2-12 21:21
引用回帖:
Originally posted by lineng0724 at 2009-1-16 10:29:
case.inkram

0.1    Gamma: broadening of interband spectrum
  0.0    energy shift (scissors operator)
  0      add intraband contributions? yes/no: 1/0
12.60   plasma frequencies  (from joint ...

问题似乎有点笼统，

建议结合自己的研究体系，
根据UG的说明修改。

我个人认为先没必要深究其中原理，
而是先结合计算的性质（光学性质或电子能量损失谱）计算起来，
根据计算的体系的不同、计算结果的不同以及与别人计算或实验结果的差异再来分析其中的缘由，
这样或许更容易理解，并且更快上手！

[ Last edited by zxzj05 on 2009-2-12 at 21:11 ]
赞一下(10人) 回复此楼
储氢家族欢迎储氢研究者！
157楼2009-02-12 21:07:03
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wuli8

荣誉版主 (知名作家)

…………

优秀版主优秀版主
★ ★ ★ ★ ★
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.
赞一下(6人) 回复此楼
…………
158楼2009-02-13 10:24:40
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wysong

金虫 (小有名气)
各为大侠：我现在正在处理一个含稀土Pr的化合物，在lstart的那步，我的Ecut都取到-9.0了 可是发现Pr的电子还是有0.000148没有包进去 继续减小Ecut 还是一样 不知该怎么调了 先谢谢了！
赞一下 回复此楼
159楼2009-02-20 09:34:25
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wuli8

荣誉版主 (知名作家)

…………

优秀版主优秀版主
引用回帖:
Originally posted by wysong at 2009-2-20 09:34:
各为大侠：我现在正在处理一个含稀土Pr的化合物，在lstart的那步，我的Ecut都取到-9.0了 可是发现Pr的电子还是有0.000148没有包进去 继续减小Ecut 还是一样 不知该怎么调了 先谢谢了！

稀土元素不好处理吧。
赞一下 回复此楼
…………
160楼2009-02-20 09:37:13
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 wuli8 的主题更新
27516/28返回列表首页上一页141516171819下一页末页
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 一志愿211，化学310分，本科重点双非，求调剂 +13 努力奋斗112 2026-04-08 13/650 2026-04-08 21:17 by 学员tURuqU
[考研] 一志愿华东理工085601材料工程303分求调剂 +15 a1708 2026-04-06 15/750 2026-04-08 16:23 by luoyongfeng
[考研] 275求调剂 +4 1624447980 2026-04-08 5/250 2026-04-08 15:29 by 哦哦123
[考研] 312 化工或制药调剂 +9 小小墨123 2026-04-02 10/500 2026-04-08 10:30 by screening
[考研] 计算机11408 287 求调剂 +3 LiLe5 2026-04-07 3/150 2026-04-07 23:15 by shanqishi
[考研] 316求调剂 +7 yyx想调剂 2026-04-05 7/350 2026-04-07 14:31 by shdgaomin
[考研] 学硕化学工程与技术，一志愿中国海洋大学320+求调剂 +9 披星河 2026-04-02 9/450 2026-04-07 12:53 by 尽舜尧1
[考研] 专硕304找调剂，一线城市最好 +3 李lsl李 2026-04-05 3/150 2026-04-06 12:16 by ffffjjjj
[考研] 一志愿武汉理工大学-085601材料工程（专硕）-总分353求调剂 +3 2626262626li 2026-04-02 3/150 2026-04-06 09:08 by 无际的草原
[考研] 272分求调剂 +4 wangyile2233 2026-04-02 4/200 2026-04-05 22:21 by 286640313
[考研] 085500机械专硕初试288求调剂 +3 GZJguo666- 2026-04-05 3/150 2026-04-05 18:06 by jkddd
[考研] 081200-11408-276学硕求调剂 +4 崔wj 2026-04-04 5/250 2026-04-05 14:06 by imissbao
[考研] 298分 070300求调剂 +15 zwen03 2026-04-02 15/750 2026-04-05 12:52 by Hdyxbekcb
[考研] 材料调剂 +7 dxy调剂 2026-04-04 7/350 2026-04-05 09:15 by 陌秋26
[考研] 278求调剂 +14 范婷娜 2026-04-04 15/750 2026-04-04 22:15 by lqwchd
[考研] 294求调剂 +6 Grey_Ey 2026-04-03 6/300 2026-04-03 20:46 by 欣喜777
[考研] 274求调剂 +9 顺理成张 2026-04-03 10/500 2026-04-03 15:10 by 啊俊！
[考研] 求调剂 +3 usbdndj 2026-04-03 3/150 2026-04-03 14:10 by dxiaoxin
[考研] 专硕085601求调剂 +7 suyifei 2026-04-03 8/400 2026-04-03 14:00 by 欣喜777
[考研] 一志愿武汉理工0856，初试334 +3 26考研材料 2026-04-02 3/150 2026-04-02 21:22 by dongzh2009
信息提示
关闭
请填处理意见
关闭