Hi All,<br> 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.<br>
<br>&CONTROL<br> calculation='scf'<br> restart_mode='from_scratch',<br> prefix='Silicon',<br> tprnfor=.true.<br> pseudo_dir='/home/trambui/QE/espresso-4.2.1/pseudo',<br> outdir='./tmp7/',<br>
/<br>&SYSTEM<br> ibrav=2, celldm(1)=8.33, nat=2, ntyp=2,<br> ecutwfc= 30,<br>/<br>&ELECTRONS<br> diagonalization= 'david',<br> mixing_mode= 'plain',<br> mixing_beta= 0.5,<br> conv_thr= 1.0d-7,<br>
/<br>ATOMIC_SPECIES<br>Si 28.086 Si.pbe-n-van.UPF<br> C 12.011 C.pbe-van_ak.UPF<br>ATOMIC_POSITIONS<br>Si 0.00 0.00 0.00<br> C 0.25 0.25 0.25<br>K_POINTS automatic<br>10 10 10 0 0 0<br><br>I really appreciate your helps!<br clear="all">
<br>Tram Bui<br><br>B.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a><br><br>