mirror of https://gitlab.com/QEF/q-e.git
6148f5e5c5
See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script Note: some trailing blanks have been removed as well by the script I used. Use "git diff -b" to see only the true changes. |
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| reference | ||
| reference_1 | ||
| README | ||
| run_example | ||
| run_example_1 | ||
README
This example tests the recover feature of ph.x The calculation in run_example proceeds as follows: 1) make a self-consistent calculation for norm conserving Si (input=si.scf.in, output=si.scf.out). 2) make a phonon calculation at the Gamma point and stop it after 3 seconds (input=si.phG.in1, output=si.phG.out1). 3) make a phonon calculation at the Gamma point and recover the previous run (input=si.phG.in2, output=si.phG.out2). 4) make a self-consistent calculation for ultrasoft Ni (input=ni.scf.in, output=ni.scf.out). 5) make a phonon calculation at the X point and stop it after 6 seconds (input=ni.phX.in1, output=si.phX.out1). 6) make a phonon calculation at the X point and recover the previous run (input=ni.phX.in2, output=ni.phX.out2). 7) make a self-consistent calculation for PAW Cu (input=Cu.scf_pbe.in, output=Cu.scf_pbe.out). 8) make a phonon calculation at the Gamma point and stop it after 5 seconds (input=Cu.phG_pbe.in1, output=Cu.phG_pbe.out1). 9) make a phonon calculation at the Gamma point and recover the previous run (input=Cu.phG_pbe.in2, output=Cu.phG_pbe.out2). The calculation in run_example_1 proceeds as follows: 1) Makes two self-consistent calculations of Al (see example 03) 2) Start the electron phonon calculation with max_seconds=3 sec. 3) Recover the electron-phonon calculation with recover=.true. and no max_seconds limit. 4) calculate a2F(omega).