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 <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110104/1ebcda94/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: ev.f90 Type: application/octet-stream Size: 12419 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110104/1ebcda94/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: out_test Type: application/octet-stream Size: 1394 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110104/1ebcda94/attachment-0003.obj
