vasputils 0.0.10 → 0.0.11

data/lib/vasputils/poscar.rb

@@ -43,41 +43,49 @@ class VaspUtils::Poscar
         axes << vec.collect! { |i| i.to_f * scale } #multiply scaling factor
       end
 
-      #line 6: numbers of elements. e.g.,[1, 1, 2]
-      nums_elements = io.readline.strip.split( /\s+/ ).map{|i| i.to_i}
+      # Element symbol (vasp 5). Nothing in vasp 4.
+      #elements = io.readline.strip.split(/\s+/).map{|i| i.to_i}
+      vals = io.readline.strip.split(/\s+/)
+      if vals[0].to_i == 0
+        elements = vals
+        nums_elements = io.readline.strip.split(/\s+/).map{|i| i.to_i}
+      else
+        elements = []
+        vals.size.times { |i| elements << i }
+        nums_elements = vals.map{|i| i.to_i}
+      end
 
-      #line 7-(8): 'Selective dynamics' or not (bool)
+      # 'Selective dynamics' or not (bool)
       line = io.readline
       if line =~ /^\s*s/i
         selective_dynamics = true
         line = io.readline    # when this situation, reading one more line is nessesarry
       end
 
-      if (line =~ /^\s*d/i ) # allow only 'Direct' now
+      if (line =~ /^\s*d/i) # allow only 'Direct' now
         direct = true
       else
         raise "Not 'direct' indication."
       end
 
-      #line 9(8): position
-      #e.g., positions_of_elements
-      #e.g., movable_flags_of_elements
+      # atom positions
+      # e.g., positions_of_elements
+      # e.g., movable_flags_of_elements
 
       atoms = []
       nums_elements.size.times do |elem_index|
         nums_elements[elem_index].times do |index|
-        items = io.readline.strip.split( /\s+/ )
+        items = io.readline.strip.split(/\s+/)
         pos = items[0..2].map {|coord| coord.to_f}
-        #pp pos
 
         mov_flags = []
         if items.size >= 6 then
           items[3..5].each do |i|
-            ( i =~ /^t/i ) ? mov_flags << true : mov_flags << false
+            (i =~ /^t/i) ? mov_flags << true : mov_flags << false
           end
-          atoms << Atom.new(elem_index, pos, mov_flags)
+          atoms << Atom.new(elements[elem_index], pos, mov_flags)
         else
-          atoms << Atom.new(elem_index, pos)
+          atoms << Atom.new(elements[elem_index], pos)
         end
         end
       end
@@ -85,7 +93,7 @@ class VaspUtils::Poscar
       raise ParseError, "end of file reached"
     end
 
-    cell = Cell.new(axes, atoms )
+    cell = Cell.new(axes, atoms)
     cell.comment = comment
     cell
   end
@@ -103,7 +111,8 @@ class VaspUtils::Poscar
   #   elems が cell の持つ元素リストとマッチしなければ
   #   例外 Poscar::ElementMismatchError を投げる。
   # io は書き出すファイルハンドル。
-  def self.dump(cell, elems, io)
+  # 'version' indicates a poscar style for vasp 4 or 5.
+  def self.dump(cell, elems, io, version = 5)
     unless (Mapping::map?(cell.elements.uniq, elems){ |i, j| i == j })
       raise ElementMismatchError,
       "elems [#{elems.join(",")}] mismatches to cell.elements [#{cell.elements.join(",")}."
@@ -112,11 +121,16 @@ class VaspUtils::Poscar
     io.puts cell.comment
     io.puts "1.0" #scale
     3.times do |i|
-      io.printf( "  % 18.15f  % 18.15f  % 18.15f\n", cell.axes[i][0], cell.axes[i][1], cell.axes[i][2]
+      io.printf("  % 18.15f  % 18.15f  % 18.15f\n", cell.axes[i][0], cell.axes[i][1], cell.axes[i][2]
       )
     end
 
-    # collect information
+    # Element symbols for vasp 5.
+    if version >= 5
+      io.puts cell.atoms.map {|atom| atom.element}.uniq.join(" ")
+    end
+
+    # Atom numbers.
     elem_list = Hash.new
     elems.each do |elem|
       elem_list[ elem ] = cell.atoms.select{ |atom| atom.element == elem }
@@ -151,13 +165,13 @@ class VaspUtils::Poscar
       elem_list[ elem ].each do |atom|
         tmp =  sprintf(
           "  % 18.15f  % 18.15f  % 18.15f",
-          * atom.position )
+          * atom.position)
         if selective_dynamics
           if atom.movable_flags == nil
             tmp += " T T T"
           else
             atom.movable_flags.each do |mov|
-              ( mov == true ) ?  tmp += " T" : tmp += " F"
+              (mov == true) ?  tmp += " T" : tmp += " F"
             end
           end
         end

data/lib/vasputils/potcar/concatenater.rb

@@ -0,0 +1,37 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "pp"
+
+#
+#
+#
+class VaspUtils::Potcar::Concatenater
+  class NoPotcarError < Exception; end
+
+  # 'potcar_path' indicates a storage directory of POTCARs.
+  # 'elem_potcar' indicates a correspondence
+  # between element symbol and prior POTCAR as Hash.
+  def initialize(potcar_path, elem_potcar)
+    @potcar_path = potcar_path
+    @elem_potcar = elem_potcar
+  end
+
+  # Concatenate POTCARs.
+  # Write to io if defined
+  # Return string if io is nil.
+  def dump(elements, io = nil)
+    result = elements.map { |elem|
+      raise NoPotcarError unless @elem_potcar.include? elem
+      filename = @potcar_path + "/" + @elem_potcar[elem] + "/POTCAR"
+      File.read filename
+    }.join("")
+
+    if io # is defined
+      io.print result
+    else
+      return result
+    end
+  end
+end
+

data/lib/vasputils/setting.rb

@@ -0,0 +1,34 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require 'yaml'
+require 'vasputils'
+
+
+# Class to deal with private settings for VaspUtils.
+
+class VaspUtils::Setting
+  class NoEntryError < Exception; end
+
+  #
+  def initialize(file = ENV["HOME"] + "/.vasputils")
+    @data = YAML.load_file(file)
+  end
+
+  # Return value corresponding to a key.
+  # Raise VaspUtils::Setting::NoEntryError if the key is not exist.
+  def [](key)
+    unless @data.include? key 
+      raise NoEntryError, key
+    end
+    @data[key]
+  end
+
+  #def get(key)
+  #  unless @data.include? key 
+  #    raise NoEntryError, key
+  #  end
+  #  @data[key]
+  #end
+end
+

data/lib/vasputils.rb

@@ -5,7 +5,72 @@ require "vasputils/kpoints.rb"
 require "vasputils/outcar.rb"
 require "vasputils/poscar.rb"
 require "vasputils/potcar.rb"
+require "vasputils/potcar/concatenater.rb"
+require "vasputils/setting.rb"
 require "vasputils/vaspdir.rb"
 require "vasputils/vaspgeometryoptimizer.rb"
 require "vasputils/vaspkpointsfinder.rb"
 
+#module VaspUtils
+#  TOLERANCE = 1e-10
+#
+#  class ArgumentError < Exception; end
+#
+#  # lattice_constants must have three floats.
+#  # return array of array of three integers. e.g.,
+#  # [
+#  #   [1,1,1],
+#  #   [2,1,1],
+#  #   [3,1,1],
+#  #   [3,2,2],
+#  #   [4,2,2],
+#  #   [5,2,2],
+#  # ]
+#  # which is sorted.
+#  def self.generate_kmeshes(lattice_constants, max_length)
+#    raise ArgumentError, lattice_constants.inspect unless lattice_constants.size == 3
+#
+#    # まず波長リストを作る
+#    lengths = []
+#    3.times do |i|
+#      l = lattice_constants[i] 
+#      counter = 0
+#      do
+#        cur_length = l * (2 ** counter)
+#        lengths << cur_length
+#        counter += 1
+#      while cur_length < max_length
+#    end
+#    lengths.sort!
+#
+#    # TOLERANCE 以下の近しいものをまとめる。
+#    (lengths.size - 1).times do |i|
+#      lengths[i]
+#    end
+#
+#    #TODO
+#
+#    ##3.times do |i|
+#    ##  (max_length / lattice_constants[i]).to_i
+#    ##end
+#
+#    #results = []
+#    #tmp = [1,1,1]
+#    #results.push tmp.clone
+#
+#
+#    #lattice_constants.min
+#
+#    #while true
+#    #  break if (
+#    #    (lattice_constants[0] * tmp[0] > max_length) &&
+#    #    (lattice_constants[1] * tmp[1] > max_length) &&
+#    #    (lattice_constants[2] * tmp[2] > max_length)
+#    #  )
+#
+#    #end
+#
+#
+#    #return results
+#  end
+#end

data/test/incar/test.vasputils

@@ -0,0 +1,335 @@
+--- # 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"
+  NGX:     "36"
+  NGY:     "36"
+  NGZ:     "42"
+
+potcar_dir: /usr/local/calc/potcar/potpaw_PBE.52
+element_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
+
+

data/test/poscar/trash/POSCAR.5-0

@@ -0,0 +1,11 @@
+sample0
+1.0
+    1.0  0.0  0.0
+    0.0  1.0  0.0
+    0.0  0.0  1.0
+ Li Ge O
+ 1  1  1
+Direct
+    0.0  0.0  0.0  #Li-001
+    0.5  0.0  0.0  #Ge-002
+    0.5  0.5  0.0  #O--003

data/test/potcar/dummy/Ac/POTCAR

@@ -0,0 +1 @@
+Ac

data/test/potcar/dummy/Ag/POTCAR

@@ -0,0 +1 @@
+Ag

data/test/potcar/dummy/Ag_GW/POTCAR

@@ -0,0 +1 @@
+Ag_GW

data/test/potcar/dummy/Ag_pv/POTCAR

@@ -0,0 +1 @@
+Ag_pv

data/test/potcar/dummy/Al/POTCAR

@@ -0,0 +1 @@
+Al

data/test/potcar/dummy/Al_GW/POTCAR

@@ -0,0 +1 @@
+Al_GW

data/test/potcar/dummy/Al_sv_GW/POTCAR

@@ -0,0 +1 @@
+Al_sv_GW

data/test/potcar/dummy/Am/POTCAR

@@ -0,0 +1 @@
+Am

data/test/potcar/dummy/Ar/POTCAR

@@ -0,0 +1 @@
+Ar

data/test/potcar/dummy/Ar_GW/POTCAR

@@ -0,0 +1 @@
+Ar_GW

data/test/potcar/dummy/As/POTCAR

@@ -0,0 +1 @@
+As

data/test/potcar/dummy/As_GW/POTCAR

@@ -0,0 +1 @@
+As_GW

data/test/potcar/dummy/As_d/POTCAR

@@ -0,0 +1 @@
+As_d

data/test/potcar/dummy/At/POTCAR

@@ -0,0 +1 @@
+At

data/test/potcar/dummy/At_d/POTCAR

@@ -0,0 +1 @@
+At_d

data/test/potcar/dummy/Au/POTCAR

@@ -0,0 +1 @@
+Au

data/test/potcar/dummy/Au_GW/POTCAR

@@ -0,0 +1 @@
+Au_GW

data/test/potcar/dummy/Au_pv_GW/POTCAR

@@ -0,0 +1 @@
+Au_pv_GW

data/test/potcar/dummy/B/POTCAR

@@ -0,0 +1 @@
+B

data/test/potcar/dummy/B_GW/POTCAR

@@ -0,0 +1 @@
+B_GW

data/test/potcar/dummy/B_h/POTCAR

@@ -0,0 +1 @@
+B_h

data/test/potcar/dummy/B_s/POTCAR

@@ -0,0 +1 @@
+B_s

data/test/potcar/dummy/Ba_sv/POTCAR

@@ -0,0 +1 @@
+Ba_sv