1<UPF version="2.0.1"> 2 <PP_INFO> 3 Generated using "atomic" code by A. Dal Corso v.5.1 4 Author: TM 5 Generation date: 1Sep2014 6 Pseudopotential type: NC 7 Element: Zn 8 Functional: SLA+PW 9 10 Suggested minimum cutoff for wavefunctions: 181. Ry 11 Suggested minimum cutoff for charge density: 725. Ry 12 The Pseudo was generated with a Scalar-Relativistic Calculation 13 L component and cutoff radius for Local Potential: 2 0.8500 14 15 Valence configuration: 16 nl pn l occ Rcut Rcut US E pseu 17 3S 1 0 2.00 1.000 1.000 -10.995687 18 3P 2 1 6.00 1.000 1.000 -7.663094 19 3D 3 2 10.00 0.618 0.618 -2.295088 20 Generation configuration: 21 3S 1 0 2.00 1.000 1.000 -10.995696 22 3P 2 1 6.00 1.000 1.000 -7.663082 23 3D 3 2 10.00 0.850 0.850 -2.295095 24 25 Pseudization used: rrkj 26<PP_INPUTFILE> 27&input 28 title = 'Zn' 29 zed = 30.0 30 rel = 1 31 config = '[Ar] 3d10.0 4s0.0 4p0.0' 32 iswitch = 3 33 dft = 'SLA+PW' 34/ 35&inputp 36 pseudotype = 2 37 file_pseudopw = 'Zn.pw-spn-nc.UPF' 38 author = 'TM' 39 lloc = 2 40 nlcc = .true. 41 new_core_ps = .true. 42 tm = .false. 43 rho0 = 0.01 44/ 453 463S 1 0 2.00 0.00 1.00 1.00 0.0 473P 2 1 6.00 0.00 1.00 1.00 0.0 483D 3 2 10.00 0.00 0.85 0.85 0.0 49</PP_INPUTFILE> 50 </PP_INFO> 51 <!-- --> 52 <!-- END OF HUMAN READABLE SECTION --> 53 <!-- --> 54 <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso v.5.1' 55 author="TM" 56 date=" 1Sep2014" 57 comment="" 58 element="Zn" 59 pseudo_type="NC" 60 relativistic="scalar" 61 is_ultrasoft="F" 62 is_paw="F" 63 is_coulomb="F" 64 has_so="F" 65 has_wfc="F" 66 has_gipaw="F" 67 paw_as_gipaw="F" 68 core_correction="T" 69 functional="SLA+PW" 70 z_valence="2.000000000000000E+001" 71 total_psenergy="-4.965405537436451E+002" 72 wfc_cutoff="1.811992084540517E+002" 73 rho_cutoff="7.247968338162068E+002" 74 l_max="2" 75 l_max_rho="4" 76 l_local="2" 77 mesh_size="1201" 78 number_of_wfc="3" 79 number_of_proj="2"/> 80 <PP_MESH dx="1.250000000000000E-002" mesh="1201" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002" 81zmesh="3.000000000000000E+001"> 82 <PP_R type="real" size="1201" columns="4"> 83 3.039606551848388E-005 3.077840095563407E-005 3.116554558055274E-005 3.155755988537513E-005 84 3.195450512313399E-005 3.235644331733029E-005 3.276343727162462E-005 3.317555057965038E-005 85 3.359284763495035E-005 3.401539364103849E-005 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