diff --git a/examples/PP_ORB/Fe_ONCV_PBE-1.2.upf b/examples/PP_ORB/Fe_ONCV_PBE-1.2.upf new file mode 100644 index 00000000..2292791a --- /dev/null +++ b/examples/PP_ORB/Fe_ONCV_PBE-1.2.upf @@ -0,0 +1,1560 @@ + + + + Fe_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 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. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Fe 26.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08667 -3.45509 5 8 6.68986 + 1 2.11172 -2.20653 5 8 7.45338 + 2 2.06193 -0.27580 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87426 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.26061 + 1 2 2.97009 + 2 2 1.24375 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 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-9.07924998899769e-07 -2.69011616594360e-07 -3.36094050585580e-08 + 0.00000000000000e+00 diff --git a/examples/elf/H20-lcao/INPUT b/examples/elf/H20-lcao/INPUT new file mode 100644 index 00000000..b65584f3 --- /dev/null +++ b/examples/elf/H20-lcao/INPUT @@ -0,0 +1,11 @@ +INPUT_PARAMETERS +basis_type lcao +calculation scf +pseudo_dir ../../PP_ORB +orbital_dir . +nspin 1 +scf_thr 1e-7 +gamma_only 1 +ks_solver genelpa +ecutwfc 100 +out_elf 1 \ No newline at end of file diff --git a/examples/elf/H20-lcao/KPT b/examples/elf/H20-lcao/KPT new file mode 100644 index 00000000..c289c015 --- /dev/null +++ b/examples/elf/H20-lcao/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/examples/elf/H20-lcao/O_gga_8au_200.0Ry_2s2p1d.orb b/examples/elf/H20-lcao/O_gga_8au_200.0Ry_2s2p1d.orb new file mode 100644 index 00000000..8764af4a --- /dev/null +++ b/examples/elf/H20-lcao/O_gga_8au_200.0Ry_2s2p1d.orb @@ -0,0 +1,1028 @@ +--------------------------------------------------------------------------- +Element O +Energy Cutoff(Ry) 200.0 +Radius Cutoff(a.u.) 8 +Lmax 2 +Number of Sorbital--> 2 +Number of Porbital--> 2 +Number of Dorbital--> 1 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 801 +dr 0.01 + Type L N + 0 0 0 + 1.10743954543396e+00 1.10763539817586e+00 1.10822220521356e+00 1.10919771669633e+00 + 1.11055819521975e+00 1.11229843423788e+00 1.11441178362564e+00 1.11689018218008e+00 + 1.11972419679285e+00 1.12290306797369e+00 1.12641476135562e+00 1.13024602476814e+00 + 1.13438245042479e+00 1.13880854173755e+00 1.14350778424148e+00 1.14846272009074e+00 + 1.15365502557034e+00 1.15906559105799e+00 1.16467460286630e+00 1.17046162639790e+00 + 1.17640569005446e+00 1.18248536935465e+00 1.18867887073574e+00 1.19496411453838e+00 + 1.20131881670360e+00 1.20772056874444e+00 1.21414691559229e+00 1.22057543095767e+00 + 1.22698378988833e+00 1.23334983825133e+00 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+LATTICE_CONSTANT +1.0000000000 + +LATTICE_VECTORS + 28.0000000000 0.0000000000 0.0000000000 + 0.0000000000 28.0000000000 0.0000000000 + 0.0000000000 0.0000000000 28.0000000000 + +ATOMIC_POSITIONS +Direct + +H #label +0.0000 #magnetism +2 #number of atoms + 0.4274183435 0.6688147170 0.2972451590 m 1 1 1 + 0.5087250804 0.7377638392 0.2679886612 m 1 1 1 + +O #label +0.0000 #magnetism +1 #number of atoms + 0.4839438965 0.7028954209 0.3263932637 m 1 1 1 diff --git a/examples/elf/H20-pw/INPUT b/examples/elf/H20-pw/INPUT new file mode 100644 index 00000000..f6ef00cc --- /dev/null +++ b/examples/elf/H20-pw/INPUT @@ -0,0 +1,7 @@ +INPUT_PARAMETERS +basis_type pw +calculation scf +pseudo_dir ../../PP_ORB +nspin 1 +ecutwfc 100 +out_elf 1 diff --git a/examples/elf/H20-pw/KPT b/examples/elf/H20-pw/KPT new file mode 100644 index 00000000..c289c015 --- /dev/null +++ b/examples/elf/H20-pw/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/examples/elf/H20-pw/STRU b/examples/elf/H20-pw/STRU new file mode 100644 index 00000000..a09d85e6 --- /dev/null +++ b/examples/elf/H20-pw/STRU @@ -0,0 +1,25 @@ +ATOMIC_SPECIES +H 1.0080 H_ONCV_PBE-1.0.upf upf201 +O 15.9994 O_ONCV_PBE-1.0.upf upf201 + +LATTICE_CONSTANT +1.0000000000 + +LATTICE_VECTORS + 28.0000000000 0.0000000000 0.0000000000 + 0.0000000000 28.0000000000 0.0000000000 + 0.0000000000 0.0000000000 28.0000000000 + +ATOMIC_POSITIONS +Direct + +H #label +0.0000 #magnetism +2 #number of atoms + 0.4274183435 0.6688147170 0.2972451590 m 1 1 1 + 0.5087250804 0.7377638392 0.2679886612 m 1 1 1 + +O #label +0.0000 #magnetism +1 #number of atoms + 0.4839438965 0.7028954209 0.3263932637 m 1 1 1 diff --git a/examples/elf/bcc-Fe-pw/INPUT b/examples/elf/bcc-Fe-pw/INPUT new file mode 100644 index 00000000..9ec0026f --- /dev/null +++ b/examples/elf/bcc-Fe-pw/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix blpstest +calculation scf +symmetry 1 +pseudo_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 65 +scf_nmax 100 +nbands 20 +nspin 2 + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.0074 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.4 + +out_elf 1 \ No newline at end of file diff --git a/examples/elf/bcc-Fe-pw/KPT b/examples/elf/bcc-Fe-pw/KPT new file mode 100644 index 00000000..012576c3 --- /dev/null +++ b/examples/elf/bcc-Fe-pw/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +16 16 16 0 0 0 diff --git a/examples/elf/bcc-Fe-pw/STRU b/examples/elf/bcc-Fe-pw/STRU new file mode 100644 index 00000000..f73ef800 --- /dev/null +++ b/examples/elf/bcc-Fe-pw/STRU @@ -0,0 +1,19 @@ +ATOMIC_SPECIES +Fe 16.0 Fe_ONCV_PBE-1.2.upf + +LATTICE_CONSTANT +5.215707902952273 // add lattice constant + +LATTICE_VECTORS +1 0 0 +0 1 0 +0 0 1 + +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 + 0.000000000000 0.000000000000 0.000000000000 1 1 1 + 0.500000000000 0.500000000000 0.500000000000 1 1 1