[Pw_forum] Bulk Modulus Calculation

[Eyvaz Isaev]

Hi, 

Use attached ev.f90 instead. I think output file  is quite self-explanatory.
All you need is just answering correctly questions requested by the program 
(ev.x).

Besides, you need to learn about the methods to calculate ground state 
parameters, including bulk modulus. See, at least, VLab lecture given by  R. 
Wentzcovitch , 

http://www.vlab.msi.umn.edu/events/download/vlab_lectures/renata/lecture3.pdf

I also recommend to search this site to find very good lectures by  another 
authors.

I  remember, last year there was a PRB paper concerning applications of 
different methods 

(Phys. Rev. B                       78,                       214108                       
(2008) ).

Bests,
Eyvaz
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: Tram Bui  <trambui at u.boisestate.edu>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Tue, January 4, 2011 11:06:44 PM
Subject: [Pw_forum] Bulk Modulus Calculation

Hi All,
     Hope everyone had great holidays, I had a question before regarding the 
Bulk Modulus calculation (ev.f90) But I'm having hard time understand  the file 
and don't know how to use the ev.f to help me calculate the bulk modulus if I 
have an input file is like below and the structure is zinc blend (b-SiC). Would 
you help me if you get a chance? here is my file and you can run it in xcyrsden 
to see the structure.
 
&CONTROL
   calculation='scf'
   restart_mode='from_scratch',
   prefix='Silicon',
   tprnfor=.true.
   pseudo_dir='/home/trambui/QE/espresso-4.2.1/pseudo',
   outdir='./tmp7/',
/
&SYSTEM
   ibrav=2, celldm(1)=8.33, nat=2, ntyp=2,
   ecutwfc= 30,
/
&ELECTRONS
   diagonalization= 'david',
   mixing_mode= 'plain',
   mixing_beta= 0.5,
   conv_thr= 1.0d-7,
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
 C 12.011 C.pbe-van_ak.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
 C 0.25 0.25 0.25
K_POINTS automatic
10 10 10 0 0 0

I really appreciate your helps!

Tram Bui

B.S. Materials Science & Engineering
trambui at u.boisestate.edu


      
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