Fratesti_firstexamples - guido.fratesi@unimi.it PWSCF...

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guido.fratesi@unimi.it PWSCF First examples (much more in espresso-3.1.1/examples directory!) Guido Fratesi ( Università di Milano )     Urbana, August 2006
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guido.fratesi@unimi.it A pw.x input file  &CONTROL                        title = 'Silicon bulk' ,                  calculation = 'scf' ,                 restart_mode = 'from_scratch' ,                       outdir = 'your directory for temporary files/' ,                   pseudo_dir = 'your directory containing pseudopotentials/' ,                       prefix = 'silicon' ,  /  &SYSTEM                        ibrav = 2,                    celldm(1) = 10.20,                          nat = 2,                         ntyp = 1,                      ecutwfc = 18.0 ,  /  &ELECTRONS                     conv_thr = 1.0d-8 ,                  mixing_mode = 'plain' ,                  mixing_beta = 0.7 ,              diagonalization = 'david' ,  / ATOMIC_SPECIES    Si   28.08600  Si.vbc.UPF  ATOMIC_POSITIONS     Si      0.000000000    0.000000000    0.000000000    1  1  1     Si      0.250000000    0.250000000    0.250000000    1  1  1  K_POINTS tpiba  10     0.125000000    0.125000000    0.125000000      1.000000000     . .. Described in detail in the file ESPRESSO/Doc/INPUT_PW
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guido.fratesi@unimi.it G raphical U ser I nterface 1) Download stand-alone application (http://www-k3.ijs.si/kokalj/pwgui/download.html): wget www-k3.ijs.si/kokalj/pwgui/download/pwgui-linux-x86.zip 2) Unzip / untar file: unzip pwgui-linux-x86.zip 3) Execute: ./pwgui 4) Open / create new input file 5) Save the input file 6) Run the calculation: pw.x < input > output
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guido.fratesi@unimi.it GUI in practice: Open file si.scf.in (File – Open – Open Pw.x Input – si.scf.in) Set your directories: outdir (containing (containing Copy to computing machine Run calculation
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guido.fratesi@unimi.it And now the output file Scroll the output file (type  less si.scf.out ): informations on the system      Version // Title . ..      bravais-lattice index     =            2      lattice parameter (a_0)   =      10.2000  a.u.      unit-cell volume          =     265.3020 (a.u.)^3      number of atoms/cell      =            2      number of atomic types    =            1      kinetic-energy cutoff     =      18.0000  Ry      charge density cutoff     =      72.0000  Ry      convergence threshold     =      1.0E-08      beta                      =       0.7000
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Fratesti_firstexamples - guido.fratesi@unimi.it PWSCF...

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