About unitcell in YAMBO

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

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About unitcell in YAMBO

Postby sdwang » Sun Dec 19, 2010 6:03 am

Dear developers:
I note that in yambo, the r_setup file, the following unitcell constant :

[02] Input variables setup
==========================


[02.01] Unit cells
==================

Unit cell is Unknown

... containing 7N7B4H atoms

... with scaling factors [a.u.]: 16.56000 94.52448 52.92576

but in my PWSCF out file, the constant is:celldm(1)=8.280,celldm(2)=5.708, celldm(3)=3.196,it seems in yambo, the cell constant are enlarged by two times!
I don kown what is the "caling factors [a.u.]: 16.56000 94.52448 52.92576"
Thanks!
S. D. Wang
IMU,HOHHOT,CHINA
E-mail:sd.wang000@gmail.com
sdwang
 
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Re: About unitcell in YAMBO

Postby myrta gruning » Mon Dec 20, 2010 10:20 am

sdwang wrote:I don kown what is the "caling factors [a.u.]: 16.56000 94.52448 52.92576"


Dear Shudong Wang,

You have to scale the Direct Lattice(DL) unit cell A1, A2, A3 (in irreducible unit) by the scaling lattice to get them in a.u.

then you should compare the A1, A2, A3 vectors with those in PWscf (mind the units)

Regards,
Myrta
Dr Myrta GrĂ¼ning
Atomistic Simulation Centre
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009
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