/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example06/reference/ |
H A D | o2.relax.out | 187 absolute magnetization = 2.24 Bohr mag/cell 220 absolute magnetization = 2.27 Bohr mag/cell 253 absolute magnetization = 2.06 Bohr mag/cell 286 absolute magnetization = 2.06 Bohr mag/cell 319 absolute magnetization = 2.06 Bohr mag/cell 352 absolute magnetization = 2.06 Bohr mag/cell 385 absolute magnetization = 2.06 Bohr mag/cell 418 absolute magnetization = 2.06 Bohr mag/cell 451 absolute magnetization = 2.05 Bohr mag/cell 484 absolute magnetization = 2.05 Bohr mag/cell [all …]
|
H A D | fe.total.out | 185 absolute magnetization = 8.00 Bohr mag/cell 210 absolute magnetization = 3.77 Bohr mag/cell 235 absolute magnetization = 4.67 Bohr mag/cell 260 absolute magnetization = 3.19 Bohr mag/cell 285 absolute magnetization = 1.02 Bohr mag/cell 310 absolute magnetization = 1.13 Bohr mag/cell 335 absolute magnetization = 1.68 Bohr mag/cell 360 absolute magnetization = 1.73 Bohr mag/cell 385 absolute magnetization = 2.31 Bohr mag/cell 410 absolute magnetization = 3.24 Bohr mag/cell [all …]
|
H A D | fe.pen.out | 225 absolute magnetization = 2.36 Bohr mag/cell 250 absolute magnetization = 2.37 Bohr mag/cell 275 absolute magnetization = 2.33 Bohr mag/cell 300 absolute magnetization = 2.15 Bohr mag/cell 325 absolute magnetization = 1.94 Bohr mag/cell 350 absolute magnetization = 1.78 Bohr mag/cell 375 absolute magnetization = 1.70 Bohr mag/cell 400 absolute magnetization = 1.69 Bohr mag/cell 425 absolute magnetization = 1.84 Bohr mag/cell 450 absolute magnetization = 1.66 Bohr mag/cell [all …]
|
H A D | fe.angl.out | 177 absolute magnetization = 2.96 Bohr mag/cell 202 absolute magnetization = 3.05 Bohr mag/cell 227 absolute magnetization = 3.15 Bohr mag/cell 252 absolute magnetization = 3.12 Bohr mag/cell 277 absolute magnetization = 3.13 Bohr mag/cell 302 absolute magnetization = 3.14 Bohr mag/cell 327 absolute magnetization = 3.15 Bohr mag/cell 352 absolute magnetization = 3.17 Bohr mag/cell 377 absolute magnetization = 3.18 Bohr mag/cell 402 absolute magnetization = 3.18 Bohr mag/cell [all …]
|
H A D | fe.scf.out | 173 absolute magnetization = 2.96 Bohr mag/cell 195 absolute magnetization = 3.05 Bohr mag/cell 217 absolute magnetization = 3.15 Bohr mag/cell 239 absolute magnetization = 3.12 Bohr mag/cell 261 absolute magnetization = 3.13 Bohr mag/cell 283 absolute magnetization = 3.14 Bohr mag/cell 305 absolute magnetization = 3.15 Bohr mag/cell 327 absolute magnetization = 3.17 Bohr mag/cell 349 absolute magnetization = 3.18 Bohr mag/cell 371 absolute magnetization = 3.18 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/example10/reference/ |
H A D | o2_nc.scf.out | 149 absolute magnetization = 2.09 Bohr mag/cell 164 absolute magnetization = 2.07 Bohr mag/cell 179 absolute magnetization = 2.05 Bohr mag/cell 194 absolute magnetization = 2.05 Bohr mag/cell 209 absolute magnetization = 2.05 Bohr mag/cell 224 absolute magnetization = 2.05 Bohr mag/cell 239 absolute magnetization = 2.05 Bohr mag/cell 254 absolute magnetization = 2.05 Bohr mag/cell 303 absolute magnetization = 2.05 Bohr mag/cell 353 absolute magnetization = 2.05 Bohr mag/cell [all …]
|
H A D | o2.scf.out | 82 atomic species magnetization 130 total magnetization = 2.00 Bohr mag/cell 131 absolute magnetization = 2.09 Bohr mag/cell 145 total magnetization = 2.00 Bohr mag/cell 146 absolute magnetization = 2.07 Bohr mag/cell 160 total magnetization = 2.00 Bohr mag/cell 161 absolute magnetization = 2.05 Bohr mag/cell 173 total magnetization = 2.00 Bohr mag/cell 174 absolute magnetization = 2.05 Bohr mag/cell 186 total magnetization = 2.00 Bohr mag/cell [all …]
|
/dports/science/octopus/octopus-10.5/src/utils/ |
H A D | spin_susceptibility.F90 | 46 FLOAT, allocatable :: m_cart(:,:), magnetization(:,:,:) 100 SAFE_ALLOCATE(magnetization(1:time_steps, 1:num_col, 1:kick%nqvec)) 108 magnetization(:,1,iq) = magnetization(:,1,iq) -(m_cart(:,(iq-1)*12+2)*kick%trans_vec(1,2) & 113 magnetization(:,2,iq) = m_cart(:,(iq-1)*12+2)*kick%trans_vec(1,1) & 117 magnetization(:,2,iq) = magnetization(:,2,iq) +(m_cart(:,(iq-1)*12+1)*kick%trans_vec(1,2) & 126 magnetization(:,3,iq) = magnetization(:,3,iq) +(m_cart(:,(iq-1)*12+8)*kick%trans_vec(1,2) & 135 magnetization(:,4,iq) = magnetization(:,4,iq) -(m_cart(:,(iq-1)*12+7)*kick%trans_vec(1,2) & 140 magnetization(:,5,iq) = m_cart(:,(iq-1)*12+1)*kick%easy_axis(1) & 143 magnetization(:,6,iq) = m_cart(:,(iq-1)*12+2)*kick%easy_axis(1) & 185 call batch_init(vecpotb, 1, 1, num_col, magnetization(:, :, iq)) [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lda+U/ |
H A D | benchmark.out.git.inp=lda+U_kind1_noncollin.in | 222 absolute magnetization = 3.29 Bohr mag/cell 234 absolute magnetization = 3.20 Bohr mag/cell 246 absolute magnetization = 2.74 Bohr mag/cell 258 absolute magnetization = 2.65 Bohr mag/cell 270 absolute magnetization = 2.51 Bohr mag/cell 282 absolute magnetization = 2.42 Bohr mag/cell 294 absolute magnetization = 2.36 Bohr mag/cell 306 absolute magnetization = 2.28 Bohr mag/cell 318 absolute magnetization = 2.26 Bohr mag/cell 330 absolute magnetization = 2.27 Bohr mag/cell [all …]
|
H A D | benchmark.out.git.inp=lda+U_background_one_channel.in | 119 atomic species magnetization 392 total magnetization = 3.78 Bohr mag/cell 393 absolute magnetization = 6.22 Bohr mag/cell 404 total magnetization = -0.04 Bohr mag/cell 405 absolute magnetization = 1.86 Bohr mag/cell 416 total magnetization = 3.84 Bohr mag/cell 417 absolute magnetization = 6.10 Bohr mag/cell 428 total magnetization = 4.25 Bohr mag/cell 429 absolute magnetization = 5.64 Bohr mag/cell 440 total magnetization = 4.25 Bohr mag/cell [all …]
|
H A D | benchmark.out.git.inp=lda+U_background_two_channels.in | 117 atomic species magnetization 438 total magnetization = 3.96 Bohr mag/cell 439 absolute magnetization = 6.66 Bohr mag/cell 450 total magnetization = -0.01 Bohr mag/cell 451 absolute magnetization = 1.46 Bohr mag/cell 462 total magnetization = 4.23 Bohr mag/cell 463 absolute magnetization = 6.12 Bohr mag/cell 474 total magnetization = 4.00 Bohr mag/cell 475 absolute magnetization = 4.46 Bohr mag/cell 486 total magnetization = 4.00 Bohr mag/cell [all …]
|
H A D | benchmark.out.git.inp=lda+U_kind1_collin.in | 119 atomic species magnetization 323 total magnetization = -0.00 Bohr mag/cell 324 absolute magnetization = 8.53 Bohr mag/cell 335 total magnetization = 0.01 Bohr mag/cell 336 absolute magnetization = 7.23 Bohr mag/cell 347 total magnetization = -0.05 Bohr mag/cell 348 absolute magnetization = 7.36 Bohr mag/cell 359 total magnetization = 0.60 Bohr mag/cell 360 absolute magnetization = 7.33 Bohr mag/cell 371 total magnetization = -0.07 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_noncolin/ |
H A D | benchmark.out.git.inp=noncolin-constrain_total.in | 174 absolute magnetization = 8.00 Bohr mag/cell 189 absolute magnetization = 3.77 Bohr mag/cell 204 absolute magnetization = 4.65 Bohr mag/cell 219 absolute magnetization = 3.19 Bohr mag/cell 234 absolute magnetization = 0.70 Bohr mag/cell 249 absolute magnetization = 0.95 Bohr mag/cell 264 absolute magnetization = 1.38 Bohr mag/cell 279 absolute magnetization = 1.30 Bohr mag/cell 294 absolute magnetization = 0.59 Bohr mag/cell 309 absolute magnetization = 0.30 Bohr mag/cell [all …]
|
H A D | benchmark.out.git.inp=noncolin-hyb.in | 135 magnetization : 0.000000 0.000000 0.000000 172 absolute magnetization = 0.00 Bohr mag/cell 185 absolute magnetization = 0.00 Bohr mag/cell 198 absolute magnetization = 0.00 Bohr mag/cell 241 absolute magnetization = 0.00 Bohr mag/cell 266 absolute magnetization = 0.00 Bohr mag/cell 279 absolute magnetization = 0.00 Bohr mag/cell 322 absolute magnetization = 0.00 Bohr mag/cell 351 absolute magnetization = 0.00 Bohr mag/cell 394 absolute magnetization = 0.00 Bohr mag/cell [all …]
|
H A D | benchmark.out.git.inp=noncolin-cg.in | 150 absolute magnetization = 2.95 Bohr mag/cell 163 absolute magnetization = 3.06 Bohr mag/cell 176 absolute magnetization = 3.13 Bohr mag/cell 189 absolute magnetization = 3.15 Bohr mag/cell 202 absolute magnetization = 3.12 Bohr mag/cell 215 absolute magnetization = 3.12 Bohr mag/cell 228 absolute magnetization = 3.13 Bohr mag/cell 241 absolute magnetization = 3.15 Bohr mag/cell 254 absolute magnetization = 3.15 Bohr mag/cell 267 absolute magnetization = 3.17 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_base/ |
H A D | benchmark.out.git.inp=nipaw.scf.in.args=1 | 89 atomic species magnetization 145 total magnetization = 2.77 Bohr mag/cell 146 absolute magnetization = 2.81 Bohr mag/cell 157 total magnetization = 0.00 Bohr mag/cell 158 absolute magnetization = 0.21 Bohr mag/cell 169 total magnetization = 1.28 Bohr mag/cell 170 absolute magnetization = 1.29 Bohr mag/cell 181 total magnetization = 0.54 Bohr mag/cell 182 absolute magnetization = 0.62 Bohr mag/cell 193 total magnetization = 0.53 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example05/reference/ |
H A D | Ni_gamma_d9s1.out | 88 atomic species magnetization 151 total magnetization = 2.00 Bohr mag/cell 152 absolute magnetization = 2.00 Bohr mag/cell 166 total magnetization = 2.00 Bohr mag/cell 167 absolute magnetization = 2.00 Bohr mag/cell 181 total magnetization = 2.00 Bohr mag/cell 182 absolute magnetization = 2.00 Bohr mag/cell 196 total magnetization = 2.00 Bohr mag/cell 197 absolute magnetization = 2.00 Bohr mag/cell 211 total magnetization = 2.00 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/hp_metal_paw_magn/ |
H A D | benchmark.out.git.inp=Fe.scf.in.args=2 | 88 atomic species magnetization 288 total magnetization = 5.75 Bohr mag/cell 289 absolute magnetization = 6.34 Bohr mag/cell 301 total magnetization = 7.25 Bohr mag/cell 302 absolute magnetization = 7.25 Bohr mag/cell 314 total magnetization = 7.36 Bohr mag/cell 315 absolute magnetization = 7.36 Bohr mag/cell 327 total magnetization = 7.25 Bohr mag/cell 328 absolute magnetization = 7.25 Bohr mag/cell 340 total magnetization = 7.25 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/XSpectra/examples/reference/ |
H A D | NiO.scf.out | 96 atomic species magnetization 317 total magnetization = 0.00 Bohr mag/cell 318 absolute magnetization = 7.85 Bohr mag/cell 336 total magnetization = 0.00 Bohr mag/cell 337 absolute magnetization = 8.96 Bohr mag/cell 355 total magnetization = 0.00 Bohr mag/cell 356 absolute magnetization = 5.80 Bohr mag/cell 374 total magnetization = -0.00 Bohr mag/cell 375 absolute magnetization = 5.62 Bohr mag/cell 393 total magnetization = 0.00 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_atom/ |
H A D | benchmark.out.git.inp=atom-occ1.in | 76 atomic species magnetization 135 total magnetization = 2.00 Bohr mag/cell 136 absolute magnetization = 2.00 Bohr mag/cell 150 total magnetization = 2.00 Bohr mag/cell 151 absolute magnetization = 2.00 Bohr mag/cell 165 total magnetization = 2.00 Bohr mag/cell 166 absolute magnetization = 2.00 Bohr mag/cell 180 total magnetization = 2.00 Bohr mag/cell 181 absolute magnetization = 2.00 Bohr mag/cell 195 total magnetization = 2.00 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/ForceTheorem_example/reference/ |
H A D | sr.out | 81 atomic species magnetization 176 total magnetization = 8.93 Bohr mag/cell 177 absolute magnetization = 9.19 Bohr mag/cell 191 total magnetization = 6.24 Bohr mag/cell 192 absolute magnetization = 6.53 Bohr mag/cell 206 total magnetization = 5.88 Bohr mag/cell 207 absolute magnetization = 6.38 Bohr mag/cell 221 total magnetization = 5.73 Bohr mag/cell 222 absolute magnetization = 6.26 Bohr mag/cell 236 total magnetization = 5.27 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_metaGGA/ |
H A D | benchmark.out.git.inp=metaGGA-spin.in | 103 atomic species magnetization 231 total magnetization = 3.84 Bohr mag/cell 232 absolute magnetization = 3.98 Bohr mag/cell 244 total magnetization = 2.85 Bohr mag/cell 245 absolute magnetization = 2.98 Bohr mag/cell 257 total magnetization = 2.91 Bohr mag/cell 258 absolute magnetization = 3.06 Bohr mag/cell 272 total magnetization = 3.41 Bohr mag/cell 273 absolute magnetization = 3.65 Bohr mag/cell 287 total magnetization = 3.50 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example12/reference/ |
H A D | Fe.scf_pbe.out | 275 absolute magnetization = 3.61 Bohr mag/cell 288 absolute magnetization = 3.12 Bohr mag/cell 301 absolute magnetization = 2.84 Bohr mag/cell 314 absolute magnetization = 2.61 Bohr mag/cell 327 absolute magnetization = 2.34 Bohr mag/cell 340 absolute magnetization = 2.33 Bohr mag/cell 353 absolute magnetization = 2.34 Bohr mag/cell 366 absolute magnetization = 2.15 Bohr mag/cell 379 absolute magnetization = 2.10 Bohr mag/cell 392 absolute magnetization = 2.11 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_vc-relax/ |
H A D | benchmark.out.git.inp=vc-relax5.in | 76 atomic species magnetization 133 total magnetization = 0.00 Bohr mag/cell 134 absolute magnetization = 0.03 Bohr mag/cell 146 total magnetization = 0.00 Bohr mag/cell 147 absolute magnetization = 0.01 Bohr mag/cell 159 total magnetization = 0.01 Bohr mag/cell 160 absolute magnetization = 0.01 Bohr mag/cell 172 total magnetization = 0.00 Bohr mag/cell 173 absolute magnetization = 0.00 Bohr mag/cell 307 total magnetization = 0.00 Bohr mag/cell [all …]
|
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_Ni_nc_spinorbit_mag/ |
H A D | benchmark.out.git.inp=Ni.scf.in.args=1 | 160 absolute magnetization = 1.65 Bohr mag/cell 172 absolute magnetization = 0.73 Bohr mag/cell 184 absolute magnetization = 0.97 Bohr mag/cell 196 absolute magnetization = 0.89 Bohr mag/cell 208 absolute magnetization = 0.83 Bohr mag/cell 220 absolute magnetization = 0.86 Bohr mag/cell 232 absolute magnetization = 0.84 Bohr mag/cell 244 absolute magnetization = 0.84 Bohr mag/cell 256 absolute magnetization = 0.84 Bohr mag/cell 268 absolute magnetization = 0.84 Bohr mag/cell [all …]
|