[Pw_forum] Bulk Modulus Calculation

[Tram Bui]

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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