diff --git a/examples/03_spin_polarized/04_Co6Nb4Os2/INPUT b/examples/03_spin_polarized/04_Co6Nb4Os2/INPUT new file mode 100644 index 00000000000..3e2a5acfc1c --- /dev/null +++ b/examples/03_spin_polarized/04_Co6Nb4Os2/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS + +calculation scf +basis_type lcao +nspin 2 +symmetry 1 +gamma_only 0 + +ecutwfc 60 +scf_thr 1e-06 +scf_nmax 100 + +ks_solver genelpa +smearing_method gaussian +smearing_sigma 0.005 + +mixing_type broyden +mixing_beta 0.2 +mixing_beta_mag 0.2 + +out_mul 1 +out_chg 0 +#out_hsr_npz 1 +#out_dm_npz 1 + +pseudo_dir ../../../tests/PP_ORB/ +orbital_dir ../../../tests/PP_ORB/ diff --git a/examples/03_spin_polarized/04_Co6Nb4Os2/KPT b/examples/03_spin_polarized/04_Co6Nb4Os2/KPT new file mode 100644 index 00000000000..80ba006708b --- /dev/null +++ b/examples/03_spin_polarized/04_Co6Nb4Os2/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +5 5 2 1 1 1 diff --git a/examples/03_spin_polarized/04_Co6Nb4Os2/README.md b/examples/03_spin_polarized/04_Co6Nb4Os2/README.md new file mode 100644 index 00000000000..cbf1f9eecc0 --- /dev/null +++ b/examples/03_spin_polarized/04_Co6Nb4Os2/README.md @@ -0,0 +1,57 @@ +# Co6Nb4Os2 Spin-Polarized Calculation Example + +This example demonstrates a spin-polarized DFT calculation for the Co6Nb4Os2 compound. + +## Special Note: Sensitivity to Smearing Parameter + +This calculation is **extremely sensitive to the smearing parameter** (`smearing_sigma`). The total magnetic moment shows significant variation depending on the smearing value: + +| smearing_sigma (Ry) | Total Magnetism (μB) | +|---------------------|----------------------| +| 0.002 | ~2.20 | +| 0.005 | ~1.94 | +| 0.010 | ~0.60 | +| 0.020 | ~0.00 (non-magnetic) | + +### Explanation + +The Co6Nb4Os2 system exhibits a delicate balance between magnetic and non-magnetic states. The smearing parameter controls the width of the Gaussian smearing used for occupation numbers, which significantly affects the electronic structure near the Fermi level. For this compound: + +- **Small smearing values** (e.g., 0.002 Ry) preserve the magnetic ordering, resulting in a total magnetic moment of ~2.20 μB +- **Increasing smearing** progressively suppresses the magnetic moment +- **Large smearing values** (e.g., 0.02 Ry) completely quench the magnetism, leading to a non-magnetic ground state + +### Recommended Settings + +The default `smearing_sigma` in `INPUT` is set to **0.001 Ry**, which should yield a magnetic moment close to 2.20 μB. Users are advised to carefully test different smearing values when studying this system. + +## System Details + +- **Composition**: Co6Nb4Os2 +- **Structure**: Hexagonal lattice +- **Spin polarization**: Enabled (`nspin = 2`) +- **Basis type**: LCAO + +## Files + +- `INPUT`: Main input file with calculation parameters +- `STRU`: Structure file with atomic positions, initial magnetic moments, and numerical atomic orbital definitions +- `KPT`: k-point mesh definition + +### Numerical Atomic Orbitals (NAO) + +The `STRU` file references three numerical atomic orbital files: +- `Co_gga_9au_60Ry_4s2p2d1f.orb` +- `Nb_gga_9au_60Ry_4s2p2d1f.orb` +- `Os_gga_9au_60Ry_4s2p2d1f.orb` + +The filename format encodes the following information: +- `9au`: Orbital cutoff radius (9 atomic units) +- `60Ry`: Energy cutoff (60 Rydberg) +- `4s2p2d1f`: Number of orbitals per angular momentum channel (4 s-orbitals, 2 p-orbitals, 2 d-orbitals, 1 f-orbital) + +The `ecutwfc` parameter in `INPUT` is set to **60** to match the energy cutoff of the orbital files, ensuring consistency in the calculation. + +## Running the Calculation + +Execute ABACUS in this directory to perform the spin-polarized SCF calculation. Monitor the output for the total magnetic moment in the final SCF iteration. diff --git a/examples/03_spin_polarized/04_Co6Nb4Os2/STRU b/examples/03_spin_polarized/04_Co6Nb4Os2/STRU new file mode 100644 index 00000000000..111f902bdf3 --- /dev/null +++ b/examples/03_spin_polarized/04_Co6Nb4Os2/STRU @@ -0,0 +1,42 @@ +ATOMIC_SPECIES +Co 58.933194 Co_ONCV_PBE-1.2.upf +Nb 92.90637 Nb_ONCV_PBE-1.2.upf +Os 190.23 Os_ONCV_PBE-1.2.upf + +NUMERICAL_ORBITAL +Co_gga_9au_60Ry_4s2p2d1f.orb +Nb_gga_9au_60Ry_4s2p2d1f.orb +Os_gga_9au_60Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +4.8297140000 0.0000000000 0.0000000000 +-2.414854000 4.1826560000 0.0000000000 +0.0000000000 0.0000000000 8.0678760000 + +ATOMIC_POSITIONS +Direct + +Co +0.0000000000 +6 +0.1712410000 0.8287590000 0.7500000000 1 1 1 magmom 0.298 +0.8287600000 0.6575140000 0.2500000000 1 1 1 magmom 0.282 +0.3424860000 0.1712400000 0.2500000000 1 1 1 magmom 0.314 +0.6575140000 0.8287600000 0.7500000000 1 1 1 magmom 0.314 +0.1712400000 0.3424860000 0.7500000000 1 1 1 magmom 0.282 +0.8287590000 0.1712410000 0.2500000000 1 1 1 magmom 0.298 +Nb +0.0000000000 +4 +0.6666670000 0.3333330000 0.9274990000 1 1 1 magmom 0.053 +0.3333330000 0.6666670000 0.4274990000 1 1 1 magmom 0.055 +0.6666670000 0.3333330000 0.5725010000 1 1 1 magmom 0.055 +0.3333330000 0.6666670000 0.0725010000 1 1 1 magmom 0.053 +Os +0.0000000000 +2 +0.0000000000 0.0000000000 0.5000000000 1 1 1 magmom 0.033 +0.0000000000 0.0000000000 0.0000000000 1 1 1 magmom 0.027 diff --git a/tests/PP_ORB/Co_ONCV_PBE-1.2.upf b/tests/PP_ORB/Co_ONCV_PBE-1.2.upf new file mode 100644 index 00000000000..bac47d22406 --- /dev/null +++ b/tests/PP_ORB/Co_ONCV_PBE-1.2.upf @@ -0,0 +1,1560 @@ + + + + Co_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 + Co 27.00 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 7.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.15848 -3.76330 5 8 6.19611 + 1 2.05791 -2.41210 5 8 7.48645 + 2 2.18438 -0.30150 5 8 7.72578 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.91577 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.56228 + 1 2 2.87477 + 2 2 1.11125 +# +# 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 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 + 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700 + 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500 + 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300 + 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100 + 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900 + 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700 + 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500 + 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300 + 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100 + 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900 + 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700 + 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500 + 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300 + 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100 + 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900 + 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700 + 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500 + 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 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-2.562642191867e-04 -1.778385249512e-04 -1.154927101237e-04 -6.860665206568e-05 + -3.588552317757e-05 -1.539096528017e-05 -4.613145895883e-06 -5.804007064009e-07 + 0.000000000000e+00 \ No newline at end of file diff --git a/tests/PP_ORB/Nb_ONCV_PBE-1.2.upf b/tests/PP_ORB/Nb_ONCV_PBE-1.2.upf new file mode 100644 index 00000000000..abac4ffedb7 --- /dev/null +++ b/tests/PP_ORB/Nb_ONCV_PBE-1.2.upf @@ -0,0 +1,1563 @@ + + + + Nb_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 + Nb 41.00 6 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 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 5 0 2.00 + 4 2 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.65987 -2.23546 5 8 7.07977 + 1 1.62074 -1.35297 5 8 7.18907 + 2 1.64019 -0.17034 5 8 7.38780 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.45576 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.06334 + 1 2 2.08284 + 2 2 1.25266 +# +# 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 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b/tests/PP_ORB/Os_ONCV_PBE-1.2.upf @@ -0,0 +1,1896 @@ + + + + Os_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 + Os 76.00 10 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 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.74644 -3.36448 5 8 7.69317 + 1 1.85377 -1.86833 5 8 7.25952 + 2 1.49557 -0.22987 5 8 7.69456 + 3 2.58887 0.25270 5 8 4.79818 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.19228 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.13859 + 1 2 1.82169 + 2 2 0.80862 + 3 2 1.22985 +# +# 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 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