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qli0218

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qasd(½ð±Ò+2):лл 2010-03-26 22:57
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http://d.namipan.com/d/8e5b33301 ... 9cd4ca76b7dd6520000
11Â¥2010-03-25 12:01:11
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chuchu6816

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Originally posted by qli0218 at 2010-03-25 12:01:11:
¼ÇµÃÂÛ̳ÉÏÓÉÒ»¸ö³ÌÐòÊÇת»¯µÄ£¬vasp2cif2.f90£¬Îҷŵ½ÄÉÃ×ÅÌÀïÁË£¬ÎÒÓÃÁË£¬Í¦ºÃÓõġ£

http://d.namipan.com/d/8e5b33301 ... 9cd4ca76b7dd6520000

ÇëÎÊÕâ¸ö³ÌÐòÔõôÓ𡣿
12Â¥2010-03-26 10:08:10
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lono75

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qli0218(½ð±Ò+1):лл 2010-03-26 13:00
ÒýÓûØÌû:
Originally posted by chuchu6816 at 2010-03-26 10:08:10:

ÇëÎÊÕâ¸ö³ÌÐòÔõôÓ𡣿

[usr@localhost vasp]ifort -o vasp2cif2.x vasp2cif2.f90
[usr@localhost vasp]cd /jobs/vasp/SiC
[usr@localhost SiC]/opt/cluster/vasp/vasp2cif2.x

      -----------------------------------------------------------------------------
      |                      Please support open source code                      |
      |            ABINIT and EXCITING are very excellent DFT codes               |
      |     We can discuss with each other at http://ab-initio.blog.edu.cn        |
      -----------------------------------------------------------------------------
  

About vasp2cif (beta0.2): it can convert POSCAR or CONTCAR to cif format


Which file will be converted to CIF format? (1 or 2)
1.    POSCAR
2.    CONTCAR
Your choice:  2


The CONTCAR  file contained  2  atomic species and 288 atoms in all

Hey! Cowboy, I am afraid tell that you had to input atomic symbol respectively
and separated with blank :

The atomic symbol are:   C Si

Enter the name of an output file: (such as openshare.cif)


The coodinate type of CONTCAR  is fractional coodinate

Converted successfully!! you can open openshare.cif with visualization tools

[ Last edited by lono75 on 2010-3-26 at 14:55 ]
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13Â¥2010-03-26 11:07:56
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chuchu6816

½ð³æ (ÕýʽдÊÖ)

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by lono75 at 2010-03-26 11:07:56:


ifort -o vasp2cif2.x vasp2cif2.f90

ls

CONTCAR vasp2cif2.x .........
.........

vasp2cif2.x
-----------------------------------------------------------------------------
      |       ...

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14Â¥2010-03-26 14:33:41
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