Home
last modified time | relevance | path

Searched refs:Ry (Results 251 – 275 of 3596) sorted by relevance

1...<<11121314151617181920>>...144

/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/paw_examples/reference/
H A DFe.out20 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 …]
H A DGe.out20 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_uspp/
H A Dbenchmark.out.git.inp=uspp-singlegrid.in34 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 …]
H A Dbenchmark.out.git.inp=uspp-hyb-k.in123 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 …]
H A Dbenchmark.out.git.inp=uspp1.in71 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/EXX_example/reference/
H A Dn2.hse.1nlcc.out-8055 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 …]
H A Dsi.hse_nq=1.out64 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 …]
H A Dsi.gaupbe_nq=1.out64 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example03/reference/
H A DC6H6.scf.out48 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_gau-pbe/
H A Dbenchmark.out.git.inp=gau-pbe-si222.in100 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 …]
H A Dbenchmark.out.git.inp=gau-pbe-si444.in116 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_hse/
H A Dbenchmark.out.git.inp=hse-si222.in100 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 …]
H A Dbenchmark.out.git.inp=hse-si444.in116 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/all-electron/reference/
H A Dhe.out15 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/examples/example01/reference/
H A Dmethane_scf.out53 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_metal/
H A Dbenchmark.out.git.inp=al.elph.notrans.in.args=258 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_noncolin/
H A Dbenchmark.out.git.inp=noncolin-hyb.in68 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 …]
/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/pseudo/semicore/ld1/
H A DZn.pw-spn-nc.out23 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/examples/diamond/epw/out.ref/
H A Dscf.out39 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lattice-ibrav/
H A Dbenchmark.out.git.inp=lattice-wyckoff-sio2.in44 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example06/reference/
H A DCH4.scf.out47 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 …]
/dports/science/berkeleygw/BGW-2.0.0/testsuite/CUBE/
H A Dout79 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/ESM_example/reference/
H A DAl001_bc3_v00.out45 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/example02/reference/
H A Dni.scf0.NSP.out46 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lsda/
H A Dbenchmark.out.git.inp=lsda-cg.in34 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 …]

1...<<11121314151617181920>>...144