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02_He_2_1.1_1.2_pbe_v1.0.upf
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02_He_2_1.1_1.2_pbe_v1.0.upf
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<UPF version="2.0.1">
<PP_INFO>
# *********************************************************************************************** #
# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech #
# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) #
# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. #
# "Soft and transferable pseudopotentials from multi-objective optimization." #
# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) #
# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 #
# *********************************************************************************************** #
# Ecut (1e-3 Ha/atom accuracy): 27 Ha #
# Ecut (1e-4 Ha/atom accuracy): 32 Ha #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.29 Bohr #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.27 Bohr #
# These are estimates. Actual spacing should always be determined by refining the mesh #
# (or equivalently increasing Ecut) until desired error is achieved. #
# *********************************************************************************************** #
This pseudopotential file has been produced using the code
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 4.0.1 06/04/2019 by D. R. Hamann
The code is available through a link at URL www.mat-simresearch.com.
Documentation with the package provides a full discription of the
input data below.
While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication using these pseudopotentials.
<PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
He 2.00 0 1 4 upf
#
# n l f energy (Ha)
1 0 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
1
#
# l, rc, ep, ncon, nbas, qcut
0 1.24687 -0.57931 4 9 8.56270
1 1.13000 0.05000 4 7 8.65149
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.13000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.00000
1 1 1.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
0 0.00000 0.00000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER
generated="Generated using ONCVPSP code by D. R. Hamann"
author="anonymous"
date="220820"
comment=""
element="He"
pseudo_type="NC"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
core_correction="F"
functional="PBE"
z_valence=" 2.00"
total_psenergy=" -5.70666238922E+00"
rho_cutoff=" 7.27000000000E+00"
l_max="1"
l_local="-1"
mesh_size=" 728"
number_of_wfc="1"
number_of_proj="3"/>
<PP_MESH>
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</PP_R>
<PP_RAB type="real" size=" 728" columns="8">
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