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<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Hi, <br><br>Use attached ev.f90 instead. I think output file is quite self-explanatory.<br>All you need is just answering correctly questions requested by the program (ev.x).<br><br>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 , <br><span><a target="_blank" href="http://www.vlab.msi.umn.edu/events/download/vlab_lectures/renata/lecture3.pdf">http://www.vlab.msi.umn.edu/events/download/vlab_lectures/renata/lecture3.pdf</a></span><br><br>I also recommend to search this site to find very good lectures by another authors.<br><br>I remember, last year there was a PRB paper concerning applications of different methods <br>(<font size="2">Phys. Rev. B
78,
214108
(2008) </font>).<br><br>Bests,<br>Eyvaz<br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Tram Bui
<trambui@u.boisestate.edu><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Tue, January 4, 2011 11:06:44 PM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] Bulk Modulus Calculation<br></font><br>
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 rel="nofollow" ymailto="mailto:trambui@u.boisestate.edu" target="_blank" href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a><br><br>
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