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Searched refs:magnetization (Results 1 – 25 of 339) sorted by relevance

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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example06/reference/
H A Do2.relax.out187 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 Dfe.total.out185 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 Dfe.pen.out225 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 Dfe.angl.out177 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 Dfe.scf.out173 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 Do2_nc.scf.out149 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 Do2.scf.out82 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 Dspin_susceptibility.F9046 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 Dbenchmark.out.git.inp=lda+U_kind1_noncollin.in222 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 Dbenchmark.out.git.inp=lda+U_background_one_channel.in119 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 Dbenchmark.out.git.inp=lda+U_background_two_channels.in117 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 Dbenchmark.out.git.inp=lda+U_kind1_collin.in119 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 Dbenchmark.out.git.inp=noncolin-constrain_total.in174 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 Dbenchmark.out.git.inp=noncolin-hyb.in135 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 Dbenchmark.out.git.inp=noncolin-cg.in150 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 Dbenchmark.out.git.inp=nipaw.scf.in.args=189 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 DNi_gamma_d9s1.out88 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 Dbenchmark.out.git.inp=Fe.scf.in.args=288 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 DNiO.scf.out96 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 Dbenchmark.out.git.inp=atom-occ1.in76 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 Dsr.out81 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 Dbenchmark.out.git.inp=metaGGA-spin.in103 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 DFe.scf_pbe.out275 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 Dbenchmark.out.git.inp=vc-relax5.in76 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 Dbenchmark.out.git.inp=Ni.scf.in.args=1160 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 …]

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