scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

minor updates 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1292 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2004-09-15 15:07:43 +00:00
parent a47030ad32
commit 228e4894d3
10 changed files with 27 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
examples/example01/reference/al.band.cg.out
View File

@ -8,6 +8,9 @@
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Only input k-points are used (inequivalent points not generated)
bravais-lattice index = 2
lattice parameter (a_0) = 7.5000 a.u.
@ -83,7 +86,7 @@
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
nbndx = 9 nbnd = 8 natomwfc = 9 npwx = 113
nbndx = 8 nbnd = 8 natomwfc = 9 npwx = 113
nelec = 3.00 nkb = 4 ngl = 31
The initial potential is read from file al.pot

3
examples/example01/reference/al.band.david.out
View File

@ -8,6 +8,9 @@
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Only input k-points are used (inequivalent points not generated)
bravais-lattice index = 2
lattice parameter (a_0) = 7.5000 a.u.

2
examples/example01/reference/al.scf.cg.out
View File

@ -115,7 +115,7 @@
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
nbndx = 9 nbnd = 6 natomwfc = 9 npwx = 113
nbndx = 6 nbnd = 6 natomwfc = 9 npwx = 113
nelec = 3.00 nkb = 4 ngl = 31
Initial potential from superposition of free atoms

3
examples/example01/reference/cu.band.cg.out
View File

@ -8,6 +8,9 @@
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Only input k-points are used (inequivalent points not generated)
bravais-lattice index = 2
lattice parameter (a_0) = 6.7300 a.u.

3
examples/example01/reference/cu.band.david.out
View File

@ -8,6 +8,9 @@
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Only input k-points are used (inequivalent points not generated)
bravais-lattice index = 2
lattice parameter (a_0) = 6.7300 a.u.

3
examples/example01/reference/ni.band.cg.out
View File

@ -8,6 +8,9 @@
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Only input k-points are used (inequivalent points not generated)
bravais-lattice index = 2
lattice parameter (a_0) = 6.4800 a.u.

3
examples/example01/reference/ni.band.david.out
View File

@ -8,6 +8,9 @@
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Only input k-points are used (inequivalent points not generated)
bravais-lattice index = 2
lattice parameter (a_0) = 6.4800 a.u.

3
examples/example01/reference/si.band.cg.out
View File

@ -8,6 +8,9 @@
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Only input k-points are used (inequivalent points not generated)
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.

3
examples/example01/reference/si.band.david.out
View File

@ -8,6 +8,9 @@
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Only input k-points are used (inequivalent points not generated)
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.

2
examples/example01/reference/si.scf.cg.out
View File

@ -66,7 +66,7 @@
G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
nbndx = 8 nbnd = 4 natomwfc = 8 npwx = 350
nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 350
nelec = 8.00 nkb = 8 ngl = 65
Initial potential from superposition of free atoms