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Commit 4981f7d7 authored by dk2u09's avatar dk2u09
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Use space group in crystal definition

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...@@ -9,6 +9,7 @@ ...@@ -9,6 +9,7 @@
/ /
&system &system
ibrav = 1, celldm(1) =7.20, nat= 2, ntyp= 2, ibrav = 1, celldm(1) =7.20, nat= 2, ntyp= 2,
space_group = 221,
ecutwfc = 25.0, ecutrho = 300.0 ecutwfc = 25.0, ecutrho = 300.0
occupations='smearing', smearing='gaussian', degauss=0.02 occupations='smearing', smearing='gaussian', degauss=0.02
/ /
...@@ -26,7 +27,7 @@ ...@@ -26,7 +27,7 @@
ATOMIC_SPECIES ATOMIC_SPECIES
Cu 63.55 Cu.pbe-dn-kjpaw_psl.0.2.UPF Cu 63.55 Cu.pbe-dn-kjpaw_psl.0.2.UPF
N 14.00 N.pbe-n-kjpaw_psl.0.1.UPF N 14.00 N.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS ATOMIC_POSITIONS crystal_sg
N 0.0 0.0 0.0 N 0.0 0.0 0.0
Cu 0.5 0.0 0.0 Cu 0.5 0.0 0.0
K_POINTS (automatic) K_POINTS (automatic)
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