vasputils 0.0.11 → 0.0.12

data/bin/symposcar

@@ -1,37 +1,34 @@
 #!/usr/bin/env ruby
-# Original version, Copyright (C) 2008 Atsushi Togo, togo.atsushi@gmail.com
-# Little modified by Ippei Kishida. [2012-06-12]
-#
-# This program is free software; you can redistribute it and/or
-# modify it under the terms of the GNU General Public License
-# as published by the Free Software Foundation; either version 2
-# of the License, or (at your option) any later version.
-# 
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-# GNU General Public License for more details.
+#       Copyright (C) 2008 Atsushi Togo
+#       togo.atsushi@gmail.com
 # 
-# You should have received a copy of the GNU General Public License
-# along with this program; if not, write to
-# the Free Software Foundation, Inc., 51 Franklin Street,
-# Fifth Floor, Boston, MA 02110-1301, USA, or see
-# http://www.gnu.org/copyleft/gpl.html
+#       This program is free software; you can redistribute it and/or
+#       modify it under the terms of the GNU General Public License
+#       as published by the Free Software Foundation; either version 2
+#       of the License, or (at your option) any later version.
+#       
+#       This program is distributed in the hope that it will be useful,
+#       but WITHOUT ANY WARRANTY; without even the implied warranty of
+#       MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.    See the
+#       GNU General Public License for more details.
+#       
+#       You should have received a copy of the GNU General Public License
+#       along with this program; if not, write to
+#       the Free Software Foundation, Inc., 51 Franklin Street,
+#       Fifth Floor, Boston, MA 02110-1301, USA, or see
+#       http://www.gnu.org/copyleft/gpl.html
 #
 # Usage: symPoscar.rb [OPTION] [structure]
 # OPTION: -s, --symprec= : Symmetry check precision
+#
+# Small modified by Ippei Kishida. [2013-03-04]
 
-require 'pp'
 require 'optparse'
 require 'getspg.so'
+require 'rubygems'
+require 'vasputils'
 include Getspg
 
-#require 'rubygems'
-#gem 'vasputils'
-#require 'vasputils/poscar'
-require 'vasputils.rb'
-
-
 symprec = 1e-5
 angle_tolerance = -1.0
 nonewline = false
@@ -41,124 +38,103 @@ is_long_output = false
 is_operations = false
 is_dataset = false
 opt = OptionParser.new
-opt.on('-s', '--symprec=', 'Symmetry check precision') {|tmp| symprec = tmp.to_f}
-opt.on('-a', '--angle_tolerance=', 'Symmetry check precision for angle between lattice vectors in degrees') {|tmp| angle_tolerance = tmp.to_f}
-opt.on('-d', '--shift=', 'uniform shift of internal atomic positions') {|shift_string|}
+opt.on('-s', '--symprec VALUE', 'Symmetry check precision') {|tmp| symprec = tmp.to_f}
+opt.on('-a', '--angle_tolerance VALUE', 'Symmetry check precision for angle between lattice vectors in degrees') {|tmp| angle_tolerance = tmp.to_f}
+opt.on('--shift VALUE', 'uniform shift of internal atomic positions') {shift_string = true}
 opt.on('-n', '--nonewline', 'Do not output the trailing newline') {nonewline = true}
 opt.on('-l', '--long', 'Long output') {is_long_output = true}
 opt.on('-o', '--operations', 'Symmetry operations') {is_operations = true}
 opt.on('-d', '--dataset', 'Dataset') {is_dataset = true}
 opt.parse!(ARGV)
 
-unless ARGV.size == 1
-  puts "Indicate only 1 POSCAR or CONTCAR. Exit."
-  exit
-end
-
 if shift_string
-  pos_shift = []
-  shift_string.split.each {|val| pos_shift << val.to_f }
+    pos_shift = []
+    shift_string.split.each {|val| pos_shift << val.to_f }
 end
-
 cell = VaspUtils::Poscar.load_file(ARGV.shift)
 lattice = cell.axes.to_a.transpose
-
 names = (cell.atoms.collect {|atom| atom.name}).uniq
 position = []
 types = []
 names.each_with_index do |name, i|
-  cell.atoms.each do |atom|
-    if atom.name == name
-      apos = atom.position
-      position << [ apos[0]+pos_shift[0],
-                    apos[1]+pos_shift[1],
-                    apos[2]+pos_shift[2] ]
-      types << i+1
+    cell.atoms.each do |atom|
+        if atom.name == name
+            apos = atom.position
+            position << [ apos[0]+pos_shift[0],
+                                        apos[1]+pos_shift[1],
+                                        apos[2]+pos_shift[2] ]
+            types << i+1
+        end
     end
-  end
 end
 
 if is_long_output
-  spg, brv_lattice, brv_positions, brv_types, spgnum = 
-    refine_cell(types.size, lattice, position, types, symprec, angle_tolerance)
+    spg, brv_lattice, brv_positions, brv_types, spgnum = 
+        refine_cell(types.size, lattice, position, types, symprec, angle_tolerance)
 end
 
-spgnum, spg, hall_symbol, t_mat, o_shift,
-rotations, translations, wyckoffs = get_dataset( lattice,
-                                                 position,
-                                                 types,
-                                                 symprec,
-                                                 angle_tolerance)
+spgnum, spg, hallnum, hall_symbol, t_mat, o_shift,
+rotations, translations, wyckoffs = get_dataset(lattice,
+                                                                                                position,
+                                                                                                types,
+                                                                                                symprec,
+                                                                                                angle_tolerance)
 ptg_symbol, ptg_num, trans_mat = getptg(rotations)
 
 if spgnum > 0
-  if nonewline
-    print "# #{spg.strip} (#{spgnum})"
-  else
-    puts "# #{spg.strip} (#{spgnum})"
-
-    if is_long_output
-      puts "----------- original -----------"
-      lattice.each do |vec|
-        printf("%10.5f %10.5f %10.5f\n", vec[0], vec[1], vec[2]);
-      end
-
-      puts "------------ final -------------"
-      brv_lattice.each do |vec|
-        printf("%10.5f %10.5f %10.5f\n", vec[0], vec[1], vec[2]);
-      end
-
-      brv_types.size.times do |i|
-        printf("%d: %d  %10.5f %10.5f %10.5f\n", i+1, brv_types[i], 
-               brv_positions[i][0], brv_positions[i][1], brv_positions[i][2]);
-      end
-    end
-
-    if is_dataset
-      # puts "------ transformation matrix -----"
-      # t_mat.each do |row|
-      #   printf("%10.5f %10.5f %10.5f\n", row[0], row[1], row[2]);
-      # end
-
-      # puts "---------- origin shift ----------"
-      # printf("%10.5f %10.5f %10.5f\n", o_shift[0], o_shift[1], o_shift[2]);
-      
-      puts "--------- Wyckoff position ----------"
-      wl = "abcdefghijklmnopqrstuvwxyz"
-      wyckoffs.each_with_index do |w, i|
-        pos = []
-        3.times do |j|
-          pos.push( position[i][j] - position[i][j].floor )
+    if nonewline
+        print "#{spg.strip} (#{spgnum})"
+    else
+        puts "#{spg.strip} (#{spgnum}) / #{ptg_symbol}/ #{hall_symbol.strip} (#{hallnum})"
+
+        if is_long_output
+            puts "----------- original -----------"
+            lattice.each do |vec|
+                printf("%10.5f %10.5f %10.5f\n", vec[0], vec[1], vec[2]);
+            end
+
+            puts "------------ final -------------"
+            brv_lattice.each do |vec|
+                printf("%10.5f %10.5f %10.5f\n", vec[0], vec[1], vec[2]);
+            end
+
+            brv_types.size.times do |i|
+                printf("%d: %d  %10.5f %10.5f %10.5f\n", i+1, brv_types[i], 
+                             brv_positions[i][0], brv_positions[i][1], brv_positions[i][2]);
+            end
         end
-        printf("%4d %2s  %s %8.5f %8.5f %8.5f\n",
-               i+1, cell.atoms[i].name, wl[w,1], pos[0], pos[1], pos[2])
-      end
-    end
 
-  end
-end
-
-#pp get_operations( types.size, lattice, position, types, symprec )
+        if is_dataset
+            puts "------ transformation matrix -----"
+            t_mat.each do |row|
+                printf("%10.5f %10.5f %10.5f\n", row[0], row[1], row[2]);
+            end
+
+            puts "---------- origin shift ----------"
+            printf("%10.5f %10.5f %10.5f\n", o_shift[0], o_shift[1], o_shift[2]);
+            
+            puts "--------- Wyckoff position ----------"
+            wl = "abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ"
+            wyckoffs.each_with_index do |w, i|
+                pos = []
+                3.times do |j|
+                    pos.push( position[i][j] - position[i][j].floor )
+                end
+                printf("%4d %2s  %s %8.5f %8.5f %8.5f\n",
+                             i+1, cell.atoms[i].name, wl[w,1], pos[0], pos[1], pos[2])
+            end
+        end
 
-if is_operations
-  rotations, translations = get_operations( types.size,
-                                            lattice,
-                                            position,
-                                            types,
-                                            symprec,
-                                            angle_tolerance)
+    end
 end
 
-
 if is_operations or is_dataset
-  rotations.size.times do |i|
-    puts "- # ----#{i+1}----"
-    puts "  rotation:"
-    rotations[i].each do |row|
-      printf("    - [%2d, %2d, %2d]\n", row[0], row[1], row[2])
+    rotations.size.times do |i|
+        print "----", i+1, "----\n"
+        rotations[i].each do |row|
+            printf("%2d %2d %2d\n", row[0], row[1], row[2])
+        end
+        printf("%f %f %f\n", translations[i][0], translations[i][1], translations[i][2])
     end
-    printf("  translation: [%f, %f, %f]\n",
-      translations[i][0], translations[i][1], translations[i][2])
-  end
 end
 

data/bin/varycondition

@@ -0,0 +1,28 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "optparse"
+require "rubygems"
+require "vasputils"
+
+## option analysis
+OPTIONS = {}
+op = OptionParser.new
+op.on("--ka=list"   , "List of k_a mesh."             ){|v| OPTIONS[:ka]    = v}
+op.on("--kb=list"   , "List of k_b mesh."             ){|v| OPTIONS[:kb]    = v}
+op.on("--kc=list"   , "List of k_c mesh."             ){|v| OPTIONS[:kc]    = v}
+op.on("--kab=list"  , "List of k_a and k_b mesh."     ){|v| OPTIONS[:kab]   = v}
+op.on("--kbc=list"  , "List of k_b and k_c mesh."     ){|v| OPTIONS[:kbc]   = v}
+op.on("--kca=list"  , "List of k_c and k_a mesh."     ){|v| OPTIONS[:kca]   = v}
+op.on("--kabc=list" , "List of k_a, k_b and k_c mesh."){|v| OPTIONS[:kabc]  = v}
+op.on("--encut=list", "List of ENCUT."                ){|v| OPTIONS[:encut] = v}
+op.parse!(ARGV)
+
+unless ARGV.size == 1
+    puts "Only one file is allowed."
+    exit
+end
+
+cv = VaspUtils::ConditionVarier.new(ARGV[0], OPTIONS)
+
+cv.generate_condition_dirs

data/example/dot.vasputils

@@ -1,331 +1,125 @@
 --- # vim: syntax=yaml
 
-incar_default:
-  SYSTEM:  "generated by VaspUtils::Incar"
-  PREC:    "High"
-  IBRION:  "2"
-  NSW:     "100"
-  ISIF:    "2"
-  ENCUT:   "400"
-  NELM:    "60"
-  NELMIN:  "2"
-  EDIFF:   "1.0e-05"
-  EDIFFG:  "-0.02"
-  VOSKOWN: "1"
-  NBLOCK:  "1"
-  ISPIN:   "1"
-  INIWAV:  "1"
-  ISTART:  "1"
-  ICHARG:  "1"
-  LWAVE:   ".TRUE."
-  LCHARG:  ".TRUE."
-  ISMEAR:  "0"
-  SIGMA:   "0.1"
-  IALGO:   "38"
-  LREAL:   "Auto"
+#incar_default:
+#  SYSTEM:  "generated by VaspUtils::Incar"
+#  PREC:    "High"
+#  IBRION:  "2"
+#  NSW:     "100"
+#  ISIF:    "2"
+#  ENCUT:   "400"
+#  NELM:    "60"
+#  NELMIN:  "2"
+#  EDIFF:   "1.0e-05"
+#  EDIFFG:  "-0.02"
+#  VOSKOWN: "1"
+#  NBLOCK:  "1"
+#  ISPIN:   "1"
+#  INIWAV:  "1"
+#  ISTART:  "1"
+#  ICHARG:  "1"
+#  LWAVE:   ".TRUE."
+#  LCHARG:  ".TRUE."
+#  ISMEAR:  "0"
+#  SIGMA:   "0.1"
+#  IALGO:   "38"
+#  LREAL:   "Auto"
 
-potcar_dir: /usr/local/calc/potcar/potpaw_PBE.52
-element_potcar:
+potcar_dir: "/home/ippei/opt/vasp/potcar/potpaw_PBE.52"
+
+default_potcar:
   Ac:      Ac          # 11.0000000000000
   Ag:      Ag_pv       # 17.0000000000000
- #Al:      Al          #  3.00000000000000
- #Al:      Al_GW       #  3.00000000000000
   Al:      Al_sv_GW    # 11.0000000000000
   Am:      Am          # 17.0000000000000
- #Ar:      Ar          #  8.00000000000000
   Ar:      Ar_GW       #  8.00000000000000
- #As:      As          #  5.00000000000000
- #As:      As_GW       #  5.00000000000000
   As:      As_d        # 15.0000000000000
- #At:      At          #  7.00000000000000
   At:      At_d        # 17.0000000000000
- #Au:      Au          # 11.0000000000000
- #Au:      Au_GW       # 11.0000000000000
   Au:      Au_pv_GW    # 17.0000000000000
   B :      B           #  3.00000000000000
- #B :      B_GW        #  3.00000000000000
- #B :      B_h         #  3.00000000000000
- #B :      B_s         #  3.00000000000000
   Ba:      Ba_sv       # 10.0000000000000
- #Ba:      Ba_sv_GW    # 10.0000000000000
- #Be:      Be          #  2.00000000000000
- #Be:      Be_GW       #  2.00000000000000
- #Be:      Be_sv       #  4.00000000000000
- #Be:      Be_sv_GW    #  4.00000000000000
- #Bi:      Bi          #  5.00000000000000
- #Bi:      Bi_GW       #  5.00000000000000
   Bi:      Bi_d        # 15.0000000000000
- #Bi:      Bi_d_GW     # 15.0000000000000
   Br:      Br          #  7.00000000000000
- #Br:      Br_GW       #  7.00000000000000
   C :      C           #  4.00000000000000
- #C :      C_GW        #  4.00000000000000
- #C :      C_GW_new    #  4.00000000000000
- #C :      C_h         #  4.00000000000000
- #C :      C_s         #  4.00000000000000
- #Ca:      Ca_pv       #  8.00000000000000
   Ca:      Ca_sv       # 10.0000000000000
- #Ca:      Ca_sv_GW    # 10.0000000000000
- #Cd:      Cd          # 12.0000000000000
- #Cd:      Cd_GW       # 12.0000000000000
- #Cd:      Cd_pv_GW    # 18.0000000000000
   Cd:      Cd_sv_GW    # 20.0000000000000
   Ce:      Ce          # 12.0000000000000
- #Ce:      Ce_3        # 11.0000000000000
- #Ce:      Ce_GW       # 12.0000000000000
- #Ce:      Ce_h        # 12.0000000000000
   Cl:      Cl          #  7.00000000000000
- #Cl:      Cl_GW       #  7.00000000000000
- #Cl:      Cl_h        #  7.00000000000000
   Cm:      Cm          # 18.0000000000000
- #Co:      Co          #  9.00000000000000
- #Co:      Co_GW       #  9.00000000000000
- #Co:      Co_pv       # 15.0000000000000
   Co:      Co_sv       # 17.0000000000000
- #Co:      Co_sv_GW    # 17.0000000000000
- #Cr:      Cr          #  6.00000000000000
- #Cr:      Cr_pv       # 12.0000000000000
   Cr:      Cr_sv       # 14.0000000000000
- #Cr:      Cr_sv_GW    # 14.0000000000000
   Cs:      Cs_sv       #  9.00000000000000
- #Cs:      Cs_sv_GW    #  9.00000000000000
- #Cu:      Cu          # 11.0000000000000
- #Cu:      Cu_GW       # 11.0000000000000
   Cu:      Cu_pv       # 17.0000000000000
- #Cu:      Cu_pv_GW    # 17.0000000000000
   Dy:      Dy          # 20.0000000000000
- #Dy:      Dy_3        #  9.00000000000000
   Er:      Er          # 22.0000000000000
- #Er:      Er_2        #  8.00000000000000
- #Er:      Er_3        #  9.00000000000000
   Eu:      Eu          # 17.0000000000000
- #Eu:      Eu_2        #  8.00000000000000
- #Eu:      Eu_3        #  9.00000000000000
   F :      F           #  7.00000000000000
- #F :      F_GW        #  7.00000000000000
- #F :      F_GW_new    #  7.00000000000000
- #F :      F_h         #  7.00000000000000
- #F :      F_s         #  7.00000000000000
- #Fe:      Fe          #  8.00000000000000
- #Fe:      Fe_GW       #  8.00000000000000
- #Fe:      Fe_pv       # 14.0000000000000
   Fe:      Fe_sv       # 16.0000000000000
- #Fe:      Fe_sv_GW    # 16.0000000000000
   Fr:      Fr_sv       #  9.00000000000000
- #Ga:      Ga          #  3.00000000000000
- #Ga:      Ga_GW       #  3.00000000000000
- #Ga:      Ga_d        # 13.0000000000000
- #Ga:      Ga_d_GW     # 13.0000000000000
- #Ga:      Ga_h        # 13.0000000000000
- #Ga:      Ga_pv_GW    # 19.0000000000000
   Ga:      Ga_sv_GW    # 21.0000000000000
   Gd:      Gd          # 18.0000000000000
- #Gd:      Gd_3        #  9.00000000000000
- #Ge:      Ge          #  4.00000000000000
- #Ge:      Ge_GW       #  4.00000000000000
- #Ge:      Ge_d        # 14.0000000000000
- #Ge:      Ge_d_GW     # 14.0000000000000
- #Ge:      Ge_h        # 14.0000000000000
   Ge:      Ge_sv_GW    # 22.0000000000000
- #H :     H.5          #  0.500000000000000
- #H :     H.25         #  0.250000000000000
- #H :     H.33         #  0.330000000000000
- #H :     H.42         #  0.420000000000000
- #H :     H.58         #  0.580000000000000
- #H :     H.66         #  0.660000000000000
- #H :     H.75         #  0.750000000000000
   H :      H           #  1.00000000000000
- #H :      H1.5        #  1.50000000000000
- #H :      H1.25       #  1.25000000000000
- #H :      H1.33       #  1.33000000000000
- #H :      H1.66       #  1.66000000000000
- #H :      H1.75       #  1.75000000000000
- #H :      H_AE        #  1.0000000000000000
- #H :      H_GW        #  1.00000000000000
- #H :      H_h         #  1.00000000000000
- #H :      H_h_GW      #  1.00000000000000
- #H :      H_s         #  1.00000000000000
   He:      He          #  2.00000000000000
- #He:      He_GW       #  2.00000000000000
- #Hf:      Hf          #  4.00000000000000
- #Hf:      Hf_pv       # 10.0000000000000
   Hf:      Hf_sv       # 12.0000000000000
- #Hf:      Hf_sv_GW    # 12.0000000000000
   Hg:      Hg          # 12.0000000000000
   Ho:      Ho          # 21.0000000000000
- #Ho:      Ho_3        #  9.00000000000000
   I :      I           #  7.00000000000000
- #I :      I_GW        #  7.00000000000000
- #In:      In          #  3.00000000000000
   In:      In_d        # 13.0000000000000
- #In:      In_d_GW     # 13.0000000000000
- #Ir:      Ir          #  9.00000000000000
   Ir:      Ir_sv_GW    # 17.0000000000000
- #K :      K_pv        #  7.00000000000000
   K :      K_sv        #  9.00000000000000
- #K :      K_sv_GW     #  9.00000000000000
   Kr:      Kr          #  8.00000000000000
- #Kr:      Kr_GW       #  8.00000000000000
   La:      La          # 11.0000000000000
- #La:      La_s        #  9.00000000000000
- #Li:      Li          #  1.00000000000000
- #Li:      Li_AE_GW    #  3.00000000000000
- #Li:      Li_GW       #  1.00000000000000
   Li:      Li_sv       #  3.00000000000000
- #Li:      Li_sv_GW    #  3.00000000000000
   Lu:      Lu          # 25.0000000000000
- #Lu:      Lu_3        #  9.00000000000000
- #Mg:      Mg          #  2.00000000000000
- #Mg:      Mg_GW       #  2.00000000000000
- #Mg:      Mg_pv       #  8.00000000000000
- #Mg:      Mg_pv_GW    #  8.00000000000000
   Mg:      Mg_sv       # 10.0000000000000
- #Mg:      Mg_sv_GW    # 10.0000000000000
- #Mn:      Mn          #  7.00000000000000
- #Mn:      Mn_GW       #  7.00000000000000
- #Mn:      Mn_pv       # 13.0000000000000
   Mn:      Mn_sv       # 15.0000000000000
- #Mn:      Mn_sv_GW    # 15.0000000000000
- #Mo:      Mo          #  6.00000000000000
- #Mo:      Mo_pv       # 12.0000000000000
   Mo:      Mo_sv       # 14.0000000000000
- #Mo:      Mo_sv_GW    # 14.0000000000000
   N :      N           #  5.00000000000000
- #N :      N_GW        #  5.00000000000000
- #N :      N_GW_new    #  5.00000000000000
- #N :      N_h         #  5.00000000000000
- #N :      N_s         #  5.00000000000000
- #N :      N_s_GW      #  5.00000000000000
- #Na:      Na          #  1.00000000000000
- #Na:      Na_pv       #  7.00000000000000
   Na:      Na_sv       #  9.00000000000000
- #Na:      Na_sv_GW    #  9.00000000000000
- #Nb:      Nb_pv       # 11.0000000000000
   Nb:      Nb_sv       # 13.0000000000000
- #Nb:      Nb_sv_GW    # 13.0000000000000
   Nd:      Nd          # 14.0000000000000
- #Nd:      Nd_3        # 11.0000000000000
   Ne:      Ne          #  8.00000000000000
- #Ne:      Ne_GW       #  8.00000000000000
- #Ne:      Ne_GW_soft  #  8.00000000000000
- #Ni:      Ni          # 10.0000000000000
- #Ni:      Ni_GW       # 10.0000000000000
- #Ni:      Ni_pv       # 16.0000000000000
   Ni:      Ni_sv_GW    # 18.0000000000000
   Np:      Np          # 15.0000000000000
- #Np:      Np_s        # 15.0000000000000
   O :      O           #  6.00000000000000
- #O :      O_GW        #  6.00000000000000
- #O :      O_GW_new    #  6.00000000000000
- #O :      O_h         #  6.00000000000000
- #O :      O_s         #  6.00000000000000
- #O :      O_s_GW      #  6.00000000000000
- #Os:      Os          #  8.00000000000000
- #Os:      Os_pv       # 14.0000000000000
   Os:      Os_sv_GW    # 16.0000000000000
   P :      P           #  5.00000000000000
- #P :      P_GW        #  5.00000000000000
- #P :      P_h         #  5.00000000000000
   Pa:      Pa          # 13.0000000000000
- #Pa:      Pa_s        # 11.0000000000000
- #Pb:      Pb          #  4.00000000000000
   Pb:      Pb_d        # 14.0000000000000
- #Pb:      Pb_d_GW     # 14.0000000000000
- #Pd:      Pd          # 10.0000000000000
- #Pd:      Pd_GW       # 10.0000000000000
   Pd:      Pd_pv       # 16.0000000000000
   Pm:      Pm          # 15.0000000000000
- #Pm:      Pm_3        # 11.0000000000000
- #Po:      Po          #  6.00000000000000
   Po:      Po_d        # 16.0000000000000
   Pr:      Pr          # 13.0000000000000
- #Pr:      Pr_3        # 11.0000000000000
- #Pt:      Pt          # 10.0000000000000
- #Pt:      Pt_GW       # 10.0000000000000
- #Pt:      Pt_pv       # 16.0000000000000
- #Pt:      Pt_pv_GW    # 16.0000000000000
   Pt:      Pt_sv_GW    # 18.0000000000000
   Pu:      Pu          # 16.0000000000000
- #Pu:      Pu_s        # 16.0000000000000
   Ra:      Ra_sv       # 10.0000000000000
- #Rb:      Rb_pv       #  7.00000000000000
   Rb:      Rb_sv       #  9.00000000000000
- #Rb:      Rb_sv_GW    #  9.00000000000000
- #Re:      Re          #  7.00000000000000
- #Re:      Re_pv       # 13.0000000000000
   Re:      Re_sv_GW    # 15.0000000000000
- #Rh:      Rh          #  9.00000000000000
- #Rh:      Rh_GW       #  9.00000000000000
- #Rh:      Rh_pv       # 15.0000000000000
- #Rh:      Rh_pv_GW    # 15.0000000000000
   Rh:      Rh_sv_GW    # 17.0000000000000
   Rn:      Rn          #  8.00000000000000
- #Ru:      Ru          #  8.00000000000000
- #Ru:      Ru_pv       # 14.0000000000000
- #Ru:      Ru_pv_GW    # 14.0000000000000
   Ru:      Ru_sv       # 16.0000000000000
- #Ru:      Ru_sv_GW    # 16.0000000000000
   S :      S           #  6.00000000000000
- #S :      S_GW        #  6.00000000000000
- #S :      S_h         #  6.00000000000000
- #Sb:      Sb          #  5.00000000000000
- #Sb:      Sb_GW       #  5.00000000000000
   Sb:      Sb_d_GW     # 15.0000000000000
- #Sc:      Sc          #  3.00000000000000
   Sc:      Sc_sv       # 11.0000000000000
- #Sc:      Sc_sv_GW    # 11.0000000000000
   Se:      Se          #  6.00000000000000
- #Se:      Se_GW       #  6.00000000000000
- #Si:      Si          #  4.00000000000000
- #Si:      Si_GW       #  4.00000000000000
   Si:      Si_sv_GW    # 12.0000000000000
   Sm:      Sm          # 16.0000000000000
- #Sm:      Sm_3        # 11.0000000000000
- #Sn:      Sn          #  4.00000000000000
   Sn:      Sn_d        # 14.0000000000000
- #Sn:      Sn_d_GW     # 14.0000000000000
   Sr:      Sr_sv       # 10.0000000000000
- #Sr:      Sr_sv_GW    # 10.0000000000000
- #Ta:      Ta          #  5.00000000000000
- #Ta:      Ta_pv       # 11.0000000000000
   Ta:      Ta_sv_GW    # 13.0000000000000
   Tb:      Tb          # 19.0000000000000
- #Tb:      Tb_3        #  9.00000000000000
- #Tc:      Tc          #  7.00000000000000
- #Tc:      Tc_pv       # 13.0000000000000
   Tc:      Tc_sv       # 15.0000000000000
- #Tc:      Tc_sv_GW    # 15.0000000000000
   Te:      Te          #  6.00000000000000
- #Te:      Te_GW       #  6.00000000000000
   Th:      Th          # 12.0000000000000
- #Th:      Th_s        # 10.0000000000000
- #Ti:      Ti          #  4.00000000000000
- #Ti:      Ti_pv       # 10.0000000000000
   Ti:      Ti_sv       # 12.0000000000000
- #Ti:      Ti_sv_GW    # 12.0000000000000
- #Tl:      Tl          #  3.00000000000000
   Tl:      Tl_d        # 13.0000000000000
   Tm:      Tm          # 23.0000000000000
- #Tm:      Tm_3        #  9.00000000000000
   U :      U           # 14.0000000000000
- #U :      U_s         # 14.0000000000000
- #V :      V           #  5.00000000000000
- #V :      V_pv        # 11.0000000000000
   V :      V_sv        # 13.0000000000000
- #V :      V_sv_GW     # 13.0000000000000
- #W :      W           #  6.00000000000000
- #W :      W_pv        # 12.0000000000000
   W :      W_sv_GW     # 14.0000000000000
   Xe:      Xe          #  8.00000000000000
- #Xe:      Xe_GW       #  8.00000000000000
   Y :      Y_sv        # 11.0000000000000
- #Y :      Y_sv_GW     # 11.0000000000000
   Yb:      Yb          # 24.0000000000000
- #Yb:      Yb_2        #  8.00000000000000
- #Zn:      Zn          # 12.0000000000000
- #Zn:      Zn_GW       # 12.0000000000000
- #Zn:      Zn_pv_GW    # 18.0000000000000
   Zn:      Zn_sv_GW    # 20.0000000000000
   Zr:      Zr_sv       # 12.0000000000000
- #Zr:      Zr_sv_GW    # 12.0000000000000