mirror of https://gitlab.com/QEF/q-e.git
minor updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1292 c92efa57-630b-4861-b058-cf58834340f0
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@ -8,6 +8,9 @@
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ntypx =10 npk =40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
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Only input k-points are used (inequivalent points not generated)
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bravais-lattice index = 2
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lattice parameter (a_0) = 7.5000 a.u.
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@ -83,7 +86,7 @@
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G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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nbndx = 9 nbnd = 8 natomwfc = 9 npwx = 113
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nbndx = 8 nbnd = 8 natomwfc = 9 npwx = 113
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nelec = 3.00 nkb = 4 ngl = 31
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The initial potential is read from file al.pot
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@ -8,6 +8,9 @@
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ntypx =10 npk =40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
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Only input k-points are used (inequivalent points not generated)
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bravais-lattice index = 2
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lattice parameter (a_0) = 7.5000 a.u.
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@ -115,7 +115,7 @@
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G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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nbndx = 9 nbnd = 6 natomwfc = 9 npwx = 113
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nbndx = 6 nbnd = 6 natomwfc = 9 npwx = 113
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nelec = 3.00 nkb = 4 ngl = 31
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Initial potential from superposition of free atoms
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@ -8,6 +8,9 @@
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ntypx =10 npk =40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
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Only input k-points are used (inequivalent points not generated)
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.7300 a.u.
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@ -8,6 +8,9 @@
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ntypx =10 npk =40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
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Only input k-points are used (inequivalent points not generated)
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.7300 a.u.
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@ -8,6 +8,9 @@
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ntypx =10 npk =40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
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Only input k-points are used (inequivalent points not generated)
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.4800 a.u.
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@ -8,6 +8,9 @@
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ntypx =10 npk =40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
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Only input k-points are used (inequivalent points not generated)
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.4800 a.u.
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@ -8,6 +8,9 @@
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ntypx =10 npk =40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
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Only input k-points are used (inequivalent points not generated)
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bravais-lattice index = 2
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lattice parameter (a_0) = 10.2000 a.u.
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@ -8,6 +8,9 @@
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ntypx =10 npk =40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
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Only input k-points are used (inequivalent points not generated)
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bravais-lattice index = 2
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lattice parameter (a_0) = 10.2000 a.u.
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@ -66,7 +66,7 @@
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G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
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nbndx = 8 nbnd = 4 natomwfc = 8 npwx = 350
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nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 350
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nelec = 8.00 nkb = 8 ngl = 65
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Initial potential from superposition of free atoms
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