mirror of https://gitlab.com/QEF/q-e.git
minor format changes [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1388 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
fb8d0f4b39
commit
e22dfb07e0
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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from setup : error # -1
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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Title:
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Al 001 7 layers + 4 vacuum
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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gamma-point specific algorithms are used
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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Found additional translation: -0.5000 -0.5000 0.0000
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Found additional translation: -0.5000 0.0000 -0.5000
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Found additional translation: 0.0000 -0.5000 -0.5000
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -387,8 +388,8 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -939,8 +940,8 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -1255,8 +1256,8 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -1401,8 +1402,8 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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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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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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@ -5,8 +5,9 @@
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 6
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
Found additional translation: -0.5000 -0.5000 0.5000
|
||||
|
||||
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 6
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
Found additional translation: -0.5000 -0.5000 0.5000
|
||||
|
||||
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
Title:
|
||||
AlAs 110 surface slab, relaxed (central plane fixed)
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
Title:
|
||||
AlAs 110 surface slab, relaxed (central plane fixed)
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
|
|
@ -5,8 +5,8 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
|
|
@ -5,8 +5,9 @@
|
|||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
ntypx =10 npk =40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
|
|
Loading…
Reference in New Issue