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lineng0724

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請(qǐng)教：wien2k計(jì)算如何編輯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

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151樓2009-01-16 10:28:44

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lineng0724

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請(qǐng)教：wien2k計(jì)算如何編輯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

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152樓2009-01-16 10:29:47

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ylyan

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.in5文件

請(qǐng)問，在計(jì)算電荷密度圖時(shí)，有一步要修改.in5文件，請(qǐng)問在不用w2web的情況下，.in5文件是怎么產(chǎn)生的，用什么命令？謝了！

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153樓2009-01-21 16:43:47

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shiy

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wien2k_08.1編譯

請(qǐng)問哪位大俠在fedora下編譯wien2k_08.1成功過，希望給出編譯環(huán)境，比如ifort和mkl版本和參數(shù)選擇？

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154樓2009-02-12 15:58:48

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wuli8

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suse不好嗎？
建議suse。

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155樓2009-02-12 19:37:33

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zxzj05

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wuli8(金幣+3,VIP+0):(*^__^*) 2-12 21:21

引用回帖:

Originally posted by ylyan at 2009-1-21 16:43:
請(qǐng)問，在計(jì)算電荷密度圖時(shí)，有一步要修改.in5文件，請(qǐng)問在不用w2web的情況下，.in5文件是怎么產(chǎn)生的，用什么命令？謝了！

試試rhomb in5

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儲(chǔ)氫家族歡迎儲(chǔ)氫研究者！

156樓2009-02-12 20:53:09

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zxzj05

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wuli8(金幣+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 ...

問題似乎有點(diǎn)籠統(tǒng)，

建議結(jié)合自己的研究體系，
根據(jù)UG的說明修改。

我個(gè)人認(rèn)為先沒必要深究其中原理，
而是先結(jié)合計(jì)算的性質(zhì)（光學(xué)性質(zhì)或電子能量損失譜）計(jì)算起來，
根據(jù)計(jì)算的體系的不同、計(jì)算結(jié)果的不同以及與別人計(jì)算或?qū)嶒?yàn)結(jié)果的差異再來分析其中的緣由，
這樣或許更容易理解，并且更快上手！

[ Last edited by zxzj05 on 2009-2-12 at 21:11 ]

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157樓2009-02-12 21:07:03

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wuli8

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zxzj05(金幣+5,VIP+0):感謝討論，期待更多好資源 2-13 11:25

引用回帖:

Originally posted by shiy at 2009-2-12 15:58:
請(qǐng)問哪位大俠在fedora下編譯wien2k_08.1成功過，希望給出編譯環(huán)境，比如ifort和mkl版本和參數(shù)選擇？

這是主要的安裝步驟：

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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158樓2009-02-13 10:24:40

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wysong

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各為大俠：我現(xiàn)在正在處理一個(gè)含稀土Pr的化合物，在lstart的那步，我的Ecut都取到-9.0了可是發(fā)現(xiàn)Pr的電子還是有0.000148沒有包進(jìn)去繼續(xù)減小Ecut 還是一樣不知該怎么調(diào)了先謝謝了！

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159樓2009-02-20 09:34:25

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wuli8

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引用回帖:

Originally posted by wysong at 2009-2-20 09:34:
各為大俠：我現(xiàn)在正在處理一個(gè)含稀土Pr的化合物，在lstart的那步，我的Ecut都取到-9.0了可是發(fā)現(xiàn)Pr的電子還是有0.000148沒有包進(jìn)去繼續(xù)減小Ecut 還是一樣不知該怎么調(diào)了先謝謝了！

稀土元素不好處理吧。

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