File: README

package info (click to toggle)
espresso 6.7-4
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 311,068 kB
  • sloc: f90: 447,429; ansic: 52,566; sh: 40,631; xml: 37,561; tcl: 20,077; lisp: 5,923; makefile: 4,503; python: 4,379; perl: 1,219; cpp: 761; fortran: 618; java: 568; awk: 128
file content (41 lines) | stat: -rw-r--r-- 1,435 bytes parent folder | download | duplicates (5)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
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).