[ase-users] Problem Using Atoms module

[Abhirup Patra]

I fixed the error. 
Thanks very much.
Its just I have to use the 
c=read('CONTCAR', format='vasp')
Thank you




Date: Thu, 21 Jan 2016 14:06:00 -0500
From: glenjenness at gmail.com
To: abhirup.patra at hotmail.com
CC: ase-users at listserv.fysik.dtu.dk
Subject: Re: [ase-users] Problem Using Atoms module

Abhirup,It should be:
c = read('CONTCAR')
The ase.io routines returns an Atoms object with the associated attributes (positions etc.).  The "open" function is a normal python function that just returns a file object.
Glen
On Thu, Jan 21, 2016 at 2:01 PM, Abhirup Patra <abhirup.patra at hotmail.com> wrote:



Here is the part of the code :-
c = open('CONTCAR','r')
----read z coordinates -----zc = c.positions[:,2] 
----calculate the distance-----
bins = int(np.ceil((zc.max() - zc.min())/dbin))histdat, levels = np.histogram(zc, bins)mask = histdat > tol * histdat.max()plev = levels[mask] + dbin/2alayer = histdat[mask]layerdist = plev[1:] - plev[:-1]

Thanks



Date: Thu, 21 Jan 2016 13:58:09 -0500
Subject: Re: [ase-users] Problem Using Atoms module
From: glenjenness at gmail.com
To: abhirup.patra at hotmail.com
CC: ase-users at listserv.fysik.dtu.dk

Abhirup,Can we see the full code?  Or at least a minimum working example?
Glen
On Thu, Jan 21, 2016 at 12:22 PM, Abhirup Patra <abhirup.patra at hotmail.com> wrote:



Hi All,
I am trying to get the inter layer distance between the layers of the surface slab from using the CONTCATR of the VASP . 
But when I am trying to read the z-coordinates of the atoms using 'positions' attributeI am getting the error as -
AttributeError: 'file' object has no attribute 'positions'
Here is what i have imported in my code-
import ase.iofrom ase import Atomsfrom ase.io import readfrom ase.io import writefrom ase import *import numpy as np
Can anyone please give me any idea where I am going wrong ?
Thanks,


 		 	   		  

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-- 
Dr. Glen JennessCatalysis Center for Energy Innovation (CCEI)University of Delaware
 		 	   		  


-- 
Dr. Glen JennessCatalysis Center for Energy Innovation (CCEI)University of Delaware


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