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pwdft: Commit

Source code and sample for Educational-PWDFT


Commit MetaInfo

Revision20a80268dd107169d727b9001cfefa365b7b11e7 (tree)
Zeit2018-12-21 11:21:22
AutorMitsuaki Kawamura <kawamitsuaki@gmai...>
CommiterMitsuaki Kawamura

Log Message

Script to find optimized lattice constant

Ändern Zusammenfassung

Diff

--- a/README
+++ b/README
@@ -3,9 +3,10 @@ PW-DFT
33 Sample DFT code for the lecture "Numerical Algebra for Materials Science"
44 based on the plane wave and pseudopotential.
55
6-Thee Local Pseudotential in the Carter group
6+Bulk-derived local pseudopotentials (BLPSs)
77 https://carter.princeton.edu/research/local-pseudopotentials/
8-is employed.
8+https://github.com/PrincetonUniversity/BLPSLibrary
9+by Carter group are employed.
910
1011 # Contents
1112
--- /dev/null
+++ b/sample/Al/vol.sh
@@ -0,0 +1,33 @@
1+#!/bin/bash
2+
3+for a in 1.90 1.95 2.00 2.05 2.10
4+do
5+ cat > scf${a}.in <<EOF
6+&CONTROL
7+ calculation = 'scf'
8+/
9+&SYSTEM
10+nbnd = 5
11+ nat = 1
12+ ntyp = 1
13+ ecutwfc =30.000000
14+ ecutrho = 120.000000
15+/
16+&ELECTRONS
17+ mixing_beta = 0.3
18+conv_thr = 1.000000e-5
19+electron_maxstep = 100
20+/
21+CELL_PARAMETERS
22+ 0.00 ${a} ${a}
23+ ${a} 0.00 ${a}
24+ ${a} ${a} 0.00
25+ATOMIC_SPECIES
26+ Al al.lda.lps
27+ATOMIC_POSITIONS
28+ Al 0.000000 0.000000 0.000000
29+K_POINTS
30+ 8 8 8
31+EOF
32+ ../../src/pwdft.x < scf${a}.in > scf${a}.out
33+done
--- a/src/energy.F90
+++ b/src/energy.F90
@@ -271,7 +271,7 @@ contains
271271 end do
272272 Exc = Exc * Vcell / dble(g_rh%nr)
273273 !
274- write(*,*) " rho*V : ", Exc*htr2ev
274+ write(*,*) " XC energy : ", Exc*htr2ev
275275 Etot = Etot + Exc
276276 !
277277 end subroutine xc
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