/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/paw_examples/reference/ |
H A D | Fe.out | 20 1 Ry = 13.60569193 eV, c = 137.03599966 22 n l nl e(Ry) e(Ha) e(eV) 34 Etot = -2544.902152 Ry, -1272.451076 Ha, -34625.154677 eV 36 Ekin = 2575.338904 Ry, 1287.669452 Ha, 35039.267749 eV 37 Encl = -6085.383177 Ry, -3042.691589 Ha, -82795.848789 eV 38 Eh = 1076.231728 Ry, 538.115864 Ha, 14642.877337 eV 39 Exc = -111.089607 Ry, -55.544804 Ha, -1511.450975 eV 82 Wfc-us 3D rcutus= 2.208 Estimated cut-off energy= 24.27 Ry 153 Suggested rho cutoff for augmentation: 18.43 Ry 183 1 Ry = 13.60569193 eV, c = 137.03599966 [all …]
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H A D | Ge.out | 20 1 Ry = 13.60569193 eV, c = 137.03599966 22 n l nl e(Ry) e(Ha) e(eV) 34 Etot = -4197.669791 Ry, -2098.834895 Ha, -57112.201999 eV 36 Ekin = 4273.695292 Ry, 2136.847646 Ha, 58146.581543 eV 37 Encl = -10116.689310 Ry, -5058.344655 Ha, -137644.558111 eV 38 Eh = 1804.321691 Ry, 902.160846 Ha, 24549.045072 eV 39 Exc = -158.997463 Ry, -79.498732 Ha, -2163.270503 eV 124 Suggested rho cutoff for augmentation: 6.23 Ry 150 1 Ry = 13.60569193 eV, c = 137.03599966 164 Etot = -4197.669791 Ry, -2098.834895 Ha, -57112.201999 eV [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_uspp/ |
H A D | benchmark.out.git.inp=uspp-singlegrid.in | 34 kinetic-energy cutoff = 25.0000 Ry 35 charge density cutoff = 100.0000 Ry 116 total energy = -87.73003204 Ry 117 Harris-Foulkes estimate = -87.90531065 Ry 118 estimated scf accuracy < 0.23870458 Ry 128 total energy = -87.81134828 Ry 129 Harris-Foulkes estimate = -87.90261407 Ry 130 estimated scf accuracy < 0.18261468 Ry 140 total energy = -87.84089473 Ry 141 Harris-Foulkes estimate = -87.84140835 Ry [all …]
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H A D | benchmark.out.git.inp=uspp-hyb-k.in | 123 kinetic-energy cutoff = 18.0000 Ry 124 charge density cutoff = 100.0000 Ry 125 cutoff for Fock operator = 72.0000 Ry 209 total energy = -22.65380432 Ry 210 Harris-Foulkes estimate = -22.73059882 Ry 211 estimated scf accuracy < 0.16598667 Ry 219 total energy = -22.66395432 Ry 220 Harris-Foulkes estimate = -22.66474888 Ry 221 estimated scf accuracy < 0.00350882 Ry 229 total energy = -22.66428717 Ry [all …]
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H A D | benchmark.out.git.inp=uspp1.in | 71 kinetic-energy cutoff = 25.0000 Ry 72 charge density cutoff = 100.0000 Ry 159 total energy = -34.18236497 Ry 160 Harris-Foulkes estimate = -34.55122402 Ry 161 estimated scf accuracy < 0.50436754 Ry 171 total energy = -34.28124569 Ry 172 Harris-Foulkes estimate = -34.53371689 Ry 173 estimated scf accuracy < 0.53041702 Ry 183 total energy = -34.39198148 Ry 184 Harris-Foulkes estimate = -34.39517240 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/EXX_example/reference/ |
H A D | n2.hse.1nlcc.out-80 | 55 kinetic-energy cutoff = 80.0000 Ry 56 charge density cutoff = 320.0000 Ry 57 cutoff for Fock operator = 320.0000 Ry 141 total energy = -42.85244531 Ry 142 Harris-Foulkes estimate = -42.94329278 Ry 143 estimated scf accuracy < 0.14894834 Ry 159 total energy = -42.87860402 Ry 160 Harris-Foulkes estimate = -42.88433601 Ry 161 estimated scf accuracy < 0.00975101 Ry 175 total energy = -42.88040410 Ry [all …]
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H A D | si.hse_nq=1.out | 64 kinetic-energy cutoff = 12.0000 Ry 65 charge density cutoff = 48.0000 Ry 66 cutoff for Fock operator = 48.0000 Ry 152 total energy = -15.82340171 Ry 153 Harris-Foulkes estimate = -15.83974535 Ry 154 estimated scf accuracy < 0.06415815 Ry 162 total energy = -15.82634549 Ry 163 Harris-Foulkes estimate = -15.82635422 Ry 164 estimated scf accuracy < 0.00228095 Ry 172 total energy = -15.82644652 Ry [all …]
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H A D | si.gaupbe_nq=1.out | 64 kinetic-energy cutoff = 12.0000 Ry 65 charge density cutoff = 48.0000 Ry 66 cutoff for Fock operator = 48.0000 Ry 152 total energy = -15.82340171 Ry 153 Harris-Foulkes estimate = -15.83974535 Ry 154 estimated scf accuracy < 0.06415815 Ry 162 total energy = -15.82634549 Ry 163 Harris-Foulkes estimate = -15.82635422 Ry 164 estimated scf accuracy < 0.00228095 Ry 172 total energy = -15.82644652 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example03/reference/ |
H A D | C6H6.scf.out | 48 kinetic-energy cutoff = 25.0000 Ry 49 charge density cutoff = 250.0000 Ry 151 total energy = -74.98463452 Ry 152 Harris-Foulkes estimate = -76.57593512 Ry 153 estimated scf accuracy < 2.33168633 Ry 163 total energy = -75.31297459 Ry 164 Harris-Foulkes estimate = -75.41359580 Ry 165 estimated scf accuracy < 0.18138081 Ry 175 total energy = -75.34599695 Ry 176 Harris-Foulkes estimate = -75.35614324 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_gau-pbe/ |
H A D | benchmark.out.git.inp=gau-pbe-si222.in | 100 kinetic-energy cutoff = 12.0000 Ry 101 charge density cutoff = 48.0000 Ry 102 cutoff for Fock operator = 48.0000 Ry 185 total energy = -15.82339156 Ry 186 Harris-Foulkes estimate = -15.83973655 Ry 187 estimated scf accuracy < 0.06416318 Ry 195 total energy = -15.82633559 Ry 196 Harris-Foulkes estimate = -15.82634379 Ry 197 estimated scf accuracy < 0.00228071 Ry 205 total energy = -15.82643792 Ry [all …]
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H A D | benchmark.out.git.inp=gau-pbe-si444.in | 116 kinetic-energy cutoff = 12.0000 Ry 117 charge density cutoff = 48.0000 Ry 118 cutoff for Fock operator = 48.0000 Ry 201 total energy = -15.82339156 Ry 202 Harris-Foulkes estimate = -15.83973655 Ry 203 estimated scf accuracy < 0.06416318 Ry 211 total energy = -15.82633559 Ry 212 Harris-Foulkes estimate = -15.82634379 Ry 213 estimated scf accuracy < 0.00228071 Ry 221 total energy = -15.82643792 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_hse/ |
H A D | benchmark.out.git.inp=hse-si222.in | 100 kinetic-energy cutoff = 12.0000 Ry 101 charge density cutoff = 48.0000 Ry 102 cutoff for Fock operator = 48.0000 Ry 185 total energy = -15.82339156 Ry 186 Harris-Foulkes estimate = -15.83973655 Ry 187 estimated scf accuracy < 0.06416318 Ry 195 total energy = -15.82633559 Ry 196 Harris-Foulkes estimate = -15.82634379 Ry 197 estimated scf accuracy < 0.00228071 Ry 205 total energy = -15.82643792 Ry [all …]
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H A D | benchmark.out.git.inp=hse-si444.in | 116 kinetic-energy cutoff = 12.0000 Ry 117 charge density cutoff = 48.0000 Ry 118 cutoff for Fock operator = 48.0000 Ry 201 total energy = -15.82339156 Ry 202 Harris-Foulkes estimate = -15.83973655 Ry 203 estimated scf accuracy < 0.06416318 Ry 211 total energy = -15.82633559 Ry 212 Harris-Foulkes estimate = -15.82634379 Ry 213 estimated scf accuracy < 0.00228071 Ry 221 total energy = -15.82643792 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/all-electron/reference/ |
H A D | he.out | 15 1 Ry = 13.60569193 eV 17 n l nl e(Ry) e(Ha) e(eV) 23 Etot = -5.785260 Ry, -2.892630 Ha, -78.712459 eV 26 Ekin = 5.731257 Ry, 2.865628 Ha, 77.977711 eV 27 Encl = -13.511472 Ry, -6.755736 Ha, -183.832928 eV 28 Eh = 4.113936 Ry, 2.056968 Ha, 55.972940 eV 29 Exc = -2.118979 Ry, -1.059490 Ha, -28.830182 eV 32 Esich= -2.056968 Ry, -1.028484 Ha, -27.986470 eV 33 Esicxc= 2.053608 Ry, 1.026804 Ha, 27.940761 eV 34 Esictot= -0.003360 Ry, -0.001680 Ha, -0.045709 eV [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/examples/example01/reference/ |
H A D | methane_scf.out | 53 kinetic-energy cutoff = 40.0000 Ry 54 charge density cutoff = 160.0000 Ry 145 total energy = -15.84940715 Ry 146 Harris-Foulkes estimate = -16.24267877 Ry 147 estimated scf accuracy < 0.68541180 Ry 158 total energy = -15.96822268 Ry 159 Harris-Foulkes estimate = -15.98278294 Ry 160 estimated scf accuracy < 0.03868161 Ry 171 total energy = -15.96619760 Ry 172 Harris-Foulkes estimate = -15.97039274 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_metal/ |
H A D | benchmark.out.git.inp=al.elph.notrans.in.args=2 | 58 kinetic-energy cut-off = 15.0000 Ry 59 charge density cut-off = 60.0000 Ry 132 Gaussian Broadening: 0.005 Ry, ngauss= 0 137 Gaussian Broadening: 0.010 Ry, ngauss= 0 142 Gaussian Broadening: 0.015 Ry, ngauss= 0 147 Gaussian Broadening: 0.020 Ry, ngauss= 0 152 Gaussian Broadening: 0.025 Ry, ngauss= 0 157 Gaussian Broadening: 0.030 Ry, ngauss= 0 162 Gaussian Broadening: 0.035 Ry, ngauss= 0 167 Gaussian Broadening: 0.040 Ry, ngauss= 0 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_noncolin/ |
H A D | benchmark.out.git.inp=noncolin-hyb.in | 68 kinetic-energy cutoff = 12.0000 Ry 69 charge density cutoff = 48.0000 Ry 70 cutoff for Fock operator = 48.0000 Ry 167 total energy = -15.81440993 Ry 168 Harris-Foulkes estimate = -15.83038395 Ry 169 estimated scf accuracy < 0.06512619 Ry 180 total energy = -15.81672147 Ry 181 Harris-Foulkes estimate = -15.81680271 Ry 182 estimated scf accuracy < 0.00286969 Ry 193 total energy = -15.81698762 Ry [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/pseudo/semicore/ld1/ |
H A D | Zn.pw-spn-nc.out | 23 1 Ry = 13.60569193 eV, c = 137.03599966 25 n l nl e(Ry) e(Ha) e(eV) 37 Etot = -3584.512504 Ry, -1792.256252 Ha, -48769.772856 eV 39 Ekin = 3640.182702 Ry, 1820.091351 Ha, 49527.204418 eV 40 Encl = -8600.751034 Ry, -4300.375517 Ha, -117019.168938 eV 41 Eh = 1512.668059 Ry, 756.334030 Ha, 20580.895604 eV 42 Exc = -136.612232 Ry, -68.306116 Ha, -1858.703941 eV 103 1 Ry = 13.60569193 eV, c = 137.03599966 117 Etot = -3584.512504 Ry, -1792.256252 Ha, -48769.772856 eV 119 Ekin = 3640.182702 Ry, 1820.091351 Ha, 49527.204418 eV [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/examples/diamond/epw/out.ref/ |
H A D | scf.out | 39 kinetic-energy cutoff = 60.0000 Ry 40 charge density cutoff = 240.0000 Ry 115 total energy = -22.62638878 Ry 116 Harris-Foulkes estimate = -22.69686674 Ry 117 estimated scf accuracy < 0.13572267 Ry 125 total energy = -22.63799000 Ry 126 Harris-Foulkes estimate = -22.63861065 Ry 127 estimated scf accuracy < 0.00218161 Ry 135 total energy = -22.63837045 Ry 136 Harris-Foulkes estimate = -22.63838649 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lattice-ibrav/ |
H A D | benchmark.out.git.inp=lattice-wyckoff-sio2.in | 44 kinetic-energy cutoff = 30.0000 Ry 45 charge density cutoff = 150.0000 Ry 139 total energy = -215.02991176 Ry 140 Harris-Foulkes estimate = -216.47317343 Ry 141 estimated scf accuracy < 2.14073249 Ry 149 total energy = -215.60291017 Ry 150 Harris-Foulkes estimate = -216.20746976 Ry 151 estimated scf accuracy < 1.17632387 Ry 159 total energy = -215.84305148 Ry 160 Harris-Foulkes estimate = -215.84273579 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example06/reference/ |
H A D | CH4.scf.out | 47 kinetic-energy cutoff = 25.0000 Ry 48 charge density cutoff = 100.0000 Ry 129 total energy = -15.61236783 Ry 130 Harris-Foulkes estimate = -15.99276159 Ry 131 estimated scf accuracy < 0.55902066 Ry 141 total energy = -15.73505448 Ry 142 Harris-Foulkes estimate = -15.84222283 Ry 143 estimated scf accuracy < 0.19877700 Ry 153 total energy = -15.77628559 Ry 154 Harris-Foulkes estimate = -15.77835555 Ry [all …]
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/dports/science/berkeleygw/BGW-2.0.0/testsuite/CUBE/ |
H A D | out | 79 kinetic-energy cutoff = 30.0000 Ry 80 charge density cutoff = 120.0000 Ry 176 total energy = -74.55011149 Ry 177 Harris-Foulkes estimate = -75.59249886 Ry 178 estimated scf accuracy < 1.54061955 Ry 188 total energy = -74.84121593 Ry 189 Harris-Foulkes estimate = -75.11837770 Ry 190 estimated scf accuracy < 0.46679651 Ry 200 total energy = -74.96307198 Ry 201 Harris-Foulkes estimate = -74.97616677 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/ESM_example/reference/ |
H A D | Al001_bc3_v00.out | 45 kinetic-energy cutoff = 20.0000 Ry 46 charge density cutoff = 80.0000 Ry 61 = -0.3126 Ry 66 = 1.0E-03 Ry 163 total energy = -49.52188732 Ry 164 Harris-Foulkes estimate = -49.53876762 Ry 165 estimated scf accuracy < 0.06976860 Ry 175 total energy = -49.51177719 Ry 176 Harris-Foulkes estimate = -49.52342336 Ry 352 (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/example02/reference/ |
H A D | ni.scf0.NSP.out | 46 kinetic-energy cutoff = 24.0000 Ry 47 charge density cutoff = 288.0000 Ry 153 total energy = -85.54853125 Ry 154 Harris-Foulkes estimate = -85.80432975 Ry 155 estimated scf accuracy < 0.33166236 Ry 163 total energy = -85.61654244 Ry 164 Harris-Foulkes estimate = -85.86376711 Ry 165 estimated scf accuracy < 0.55388477 Ry 173 total energy = -85.71643523 Ry 174 Harris-Foulkes estimate = -85.71642714 Ry [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lsda/ |
H A D | benchmark.out.git.inp=lsda-cg.in | 34 kinetic-energy cutoff = 24.0000 Ry 35 charge density cutoff = 288.0000 Ry 126 total energy = -85.31475200 Ry 127 Harris-Foulkes estimate = -85.36277020 Ry 128 estimated scf accuracy < 0.90659880 Ry 139 total energy = -85.53307360 Ry 140 Harris-Foulkes estimate = -85.84527890 Ry 141 estimated scf accuracy < 0.95698796 Ry 152 total energy = -85.70726735 Ry 153 Harris-Foulkes estimate = -85.67604098 Ry [all …]
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