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pwdft: Commit

Source code and sample for Educational-PWDFT


Commit MetaInfo

Revision5a49c68f69d9ac390cd8c997d15089e2cd9c18d5 (tree)
Zeit2018-12-14 11:40:52
Autormitsuaki1987 <kawamitsuaki@gmai...>
Commitermitsuaki1987

Log Message

k point for Si does not need to be dense because it is semiconductor.

Ändern Zusammenfassung

Diff

--- a/sample/.gitignore
+++ b/sample/.gitignore
@@ -2,3 +2,4 @@ vks.xsf
22 band.dat
33 vf.frmsf
44 dos.dat
5+rho.xsf
--- /dev/null
+++ b/sample/Al/nscf.in
@@ -0,0 +1,25 @@
1+&CONTROL
2+ calculation = 'nscf'
3+/
4+&SYSTEM
5+nbnd = 5
6+ nat = 1
7+ ntyp = 1
8+ ecutwfc =30.000000
9+ ecutrho = 120.000000
10+/
11+&ELECTRONS
12+ mixing_beta = 0.3
13+conv_thr = 1.000000e-5
14+electron_maxstep = 100
15+/
16+CELL_PARAMETERS
17+ 0.000000 2.024700 2.024700
18+ 2.024700 0.000000 2.024700
19+ 2.024700 2.024700 0.000000
20+ATOMIC_SPECIES
21+ Al al.lda.lps
22+ATOMIC_POSITIONS
23+ Al 0.000000 0.000000 0.000000
24+K_POINTS
25+ 12 12 12
--- /dev/null
+++ b/sample/Si/nscf.in
@@ -0,0 +1,25 @@
1+&control
2+ calculation = 'nscf'
3+/
4+&system
5+ nat = 2,
6+ ntyp = 1,
7+ ecutwfc = 30.0
8+ ecutrho = 120.0,
9+/
10+&electrons
11+ mixing_beta = 0.3
12+conv_thr = 1.000000e-5
13+electron_maxstep = 100
14+/
15+CELL_PARAMETERS
16+ 0.000000 2.733624 2.733624
17+ 2.733624 0.000000 2.733624
18+ 2.733624 2.733624 0.000000
19+ATOMIC_SPECIES
20+ Si si.lda.lps
21+ATOMIC_POSITIONS
22+ Si 0.00 0.00 0.00
23+ Si 0.25 0.25 0.25
24+K_POINTS automatic
25+ 6 6 6 0 0 0
--- a/sample/Si/scf.in
+++ b/sample/Si/scf.in
@@ -22,4 +22,4 @@ ATOMIC_POSITIONS
2222 Si 0.00 0.00 0.00
2323 Si 0.25 0.25 0.25
2424 K_POINTS automatic
25- 8 8 8 0 0 0
25+ 6 6 6 0 0 0
--- a/src/griddata.F90
+++ b/src/griddata.F90
@@ -3,7 +3,7 @@ module griddata
33 implicit none
44 !
55 contains
6- !>
6+ !>
77 !! Read unit-cell grid data such as Vks
88 !!
99 subroutine read_griddata(filename, gdata)
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