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#Lines |
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| .. | | 03-May-2022 | - |
| ESM_example/ | H | 30-Nov-2020 | - | 26,847 | 18,950 |
| EXX_example/ | H | 30-Nov-2020 | - | 30,168 | 26,007 |
| VCSexample/ | H | 30-Nov-2020 | - | 18,609 | 11,799 |
| cluster_example/ | H | 30-Nov-2020 | - | 9,042 | 6,023 |
| dftd3_example/ | H | 30-Nov-2020 | - | 1,423 | 1,030 |
| example01/ | H | 30-Nov-2020 | - | 9,700 | 6,627 |
| example02/ | H | 30-Nov-2020 | - | 4,580 | 3,117 |
| example03/ | H | 30-Nov-2020 | - | 25,278 | 16,004 |
| example04/ | H | 30-Nov-2020 | - | 1,072 | 795 |
| example05/ | H | 30-Nov-2020 | - | 2,203 | 1,557 |
| example06/ | H | 30-Nov-2020 | - | 9,154 | 6,630 |
| example07/ | H | 30-Nov-2020 | - | 784 | 580 |
| example08/ | H | 30-Nov-2020 | - | 2,534 | 2,057 |
| example09/ | H | 30-Nov-2020 | - | 510 | 373 |
| example10/ | H | 30-Nov-2020 | - | 3,820 | 2,816 |
| example11/ | H | 30-Nov-2020 | - | 1,570 | 1,097 |
| example12/ | H | 30-Nov-2020 | - | 1,967 | 1,450 |
| example13/ | H | 30-Nov-2020 | - | 1,740 | 1,513 |
| gatefield/ | H | 30-Nov-2020 | - | 7,147 | 5,244 |
| vdwDF_example/ | H | 30-Nov-2020 | - | 8,520 | 5,865 |
| README | H A D | 30-Nov-2020 | 6.2 KiB | 162 | 120 |
| clean_all | H A D | 30-Nov-2020 | 45 | 4 | 1 |
| run_all_examples | H A D | 30-Nov-2020 | 482 | 24 | 15 |
README
1These are instructions on how to run the examples for PW package.
2These examples try to exercise all the programs and features
3of the PW package.
4If you find that any relevant feature isn't being tested,
5please contact us (or even better, write and send us a new example).
6
7To run the examples, you should follow this procedure:
8
91) Edit the "environment_variables" file from the main
10 ESPRESSO directory, setting the following variables as needed:
11
12 BIN_DIR = directory where ESPRESSO executables reside
13 PSEUDO_DIR = directory where pseudopotential files reside
14 TMP_DIR = directory to be used as temporary storage area
15
16 If you have downloaded the full ESPRESSO distribution, you may set
17 BIN_DIR=$TOPDIR/bin and PSEUDO_DIR=$TOPDIR/pseudo, where $TOPDIR is
18 the root of the ESPRESSO source tree.
19
20 TMP_DIR must be a directory you have read and write access to, with
21 enough available space to host the temporary files produced by the
22 example runs, and possibly offering high I/O performance (i.e.,
23 don't use an NFS-mounted directory).
24
252) If you want to test the parallel version of ESPRESSO, you will
26 usually have to specify a driver program (such as "poe" or "mpirun")
27 and the number of processors. This can be done by editing PARA_PREFIX
28 and PARA_POSTFIX variables (in the "environment_variables" file).
29 Parallel executables will be run by a command like this:
30
31 $PARA_PREFIX pw.x $PARA_POSTFIX < file.in > file.out
32
33 For example, if the command line is like this (as for an IBM SP):
34
35 poe pw.x -procs 4 < file.in > file.out
36
37 you should set PARA_PREFIX="poe", PARA_POSTFIX="-procs 4".
38
39 See section "Running on parallel machines" of the user guide for details.
40 Furthermore, if your machine does not support interactive use, you
41 must run the commands specified below through the batch queueing
42 system installed on that machine. Ask your system administrator
43 for instructions.
44
453) To run a single example, go to the corresponding directory (for
46 instance, "example/example01") and execute:
47
48 ./run_example
49
50 This will create a subdirectory "results", containing the input and
51 output files generated by the calculation.
52
53 Some examples take only a few seconds to run, while others may
54 require several minutes depending on your system.
55
564) In each example's directory, the "reference" subdirectory contains
57 verified output files, that you can check your results against.
58
59 The reference results were generated on a Linux PC with Intel compiler.
60 On different architectures the precise numbers could be slightly
61 different, in particular if different FFT dimensions are
62 automatically selected. For this reason, a plain "diff" of your
63 results against the reference data doesn't work, or at least, it
64 requires human inspection of the results.
65
66-----------------------------------------------------------------------
67
68 LIST AND CONTENT OF THE EXAMPLES
69
70For each example, more detailed information is provided by the README file
71contained in the corresponding directory.
72
73example01:
74 This example shows how to use pw.x to calculate the total energy
75 and the band structure of four simple systems: Si, Al, Cu, Ni.
76
77example02:
78 This example shows how to use pw.x to compute the equilibrium
79 geometry of a simple molecule, CO, and of an Al (001) slab.
80 In the latter case the relaxation is performed in two ways:
81 1) using the quasi-Newton BFGS algorithm
82 2) using a damped dynamics algorithm.
83
84example03:
85 This example shows how to use pw.x to perform molecular dynamics
86 for 2- and 8-atom cells of Si starting with compressed bonds along
87 (111).
88
89example04:
90 This example shows how to calculate the polarization via Berry
91 Phase in PBTiO3 (contributed by the Vanderbilt Group in Rutgers
92 University).
93
94example05:
95 This example shows how to calculate the total energy of an
96 isolated atom in a supercell with fixed occupations.
97 Two examples: LDA energy of Al and sigma-GGA energy of O.
98
99example06:
100 This example shows how to use pw.x to calculate the total energy
101 and the band structure of four simple systems in the non-collinear
102 case: Fe, Cu, Ni, O.
103
104example07:
105 This example shows how to use pw.x to calculate the total energy
106 and the band structure of fcc-Pt with a fully relativistic US-PP
107 which includes spin-orbit effects.
108
109example08:
110 This example shows how to use pw.x to calculate the total energy of FeO
111 using LDA+U approximation.
112
113example09:
114 This example shows how to use pw.x to perform TPSS metaGGA calculations
115 for C4H6
116
117example10:
118 This example shows how to use pw.x to perform electronic structure
119 calculations in the presence of a finite electric field described
120 through the modern theory of the polarization. The example shows how to
121 calculate the dielectric constant of Si and the effective charges of AlAs.
122
123example11:
124 This example tests pw.x with PAW in the noncollinear, spin-orbit case.
125 It calculates the band structure of ferromagnetic bcc-Fe.
126
127example12:
128 This example tests pw.x for the noncollinear/spin-orbit case with
129 DFT+U and Ultrasoft pseudopotentials.
130
131example13:
132 This example shows how to use pw.x to calculate the total energy
133 of LiCoO2 using DFT+U+V with ultrasoft pseudopotentials.
134
135Additional feature-specific examples:
136
137
138EXX_example:
139 Use experimental implementation of Hybrid Functional to compute
140 total energy of Silicon using different values for nq and for
141 calculation of binding energy of o2,co,n2 from calculations in a
142 12 au cubic box and gamma sampling.
143
144ESM_example:
145 This example shows how to use the Effective Screening Medium Method (ESM)
146 in pw.x to calculate the total energy, charge density, force, and
147 potential of a polarized or charged medium. Calculations are for a water
148 molecule and an Al(111) electrode.
149
150VCSexample:
151 This example shows how to use pw.x to optimize crystal structures at two
152 pressures for As.
153
154cluster_example:
155 This example shows how to use pw.x to calculate propeties of
156 isolated systems decoupling periodic images by using
157 Martyna-Tuckerman approach with truncated coulomb interaction.
158
159vdwDF_example:
160 This example shows how to use the vdw-DF functional in pw.x.
161
162