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c_chi木虫 (正式写手)
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[求助]
lda+u报错
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各位虫子好，我在用pwscf中lda+u计算的时候有以下报错： %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine force_hub (1): forces in full LDA+U scheme are not yet implemented %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 不知道是什么原因，但是注释掉以下lda参数的几行又可以正常计算： lda_plus_u = .true. , lda_plus_u_kind = 1, Hubbard_U(1) = 4.9, Hubbard_U(2) = 4.9, Hubbard_J(1,1) = 1, Hubbard_J(2,1) = 0, Hubbard_J(1,2) = 1, Hubbard_J(2,2) = 0 请高手指点一下我的参数哪里有问题？谢谢了！！！ &control calculation='vc-relax', restart_mode='from_scratch', pseudo_dir = './', outdir= './', prefix='MnO2', tprnfor = .true. , tstress = .true. , etot_conv_thr = 1.0D-4, !Default: 1.0D-4 (a.u) forc_conv_thr = 1.0D-3, !Default: 1.0D-3 (a.u) nstep = 300, !number of ionic + electronic steps verbosity = 'high' , / &system ibrav = 0, A=1, !celldm(1) = 1/0.529177, nat = 6, ntyp=3, ecutwfc = 50.0, ! kinetic energy cutoff (Ry) for wavefunctions ecutrho = 500.0, ! kinetic energy cutoff (Ry) for charge density and potential;Default:4 * ecutwfc occupations='smearing', ! 'tetrahedra' especially suited for calculation of DOS,Not suitable for force/optimization/dynamics calculations smearing='mp', degauss=0.01, ! 'fermi-dirac' nspin=2, !1:non-polarized calculation ;2:spin-polarized calculation, LSDA;4,spin-polarized calculation, noncollinear starting_magnetization(1) = 1 , starting_magnetization(2) = -1 , lda_plus_u = .true. , lda_plus_u_kind = 1, Hubbard_U(1) = 4.9, Hubbard_U(2) = 4.9, Hubbard_J(1,1) = 1, Hubbard_J(2,1) = 0, Hubbard_J(1,2) = 1, Hubbard_J(2,2) = 0 / &electrons electron_maxstep=300, diagonalization = 'david' ! cg mixing_mode = 'plain' ! TF mixing_beta = 0.1, conv_thr = 1.D-8, / &ions ion_dynamics = 'bfgs' pot_extrapolation = 'second_order' wfc_extrapolation = 'second_order' / &CELL cell_dynamics = 'bfgs' , press = 0.00 , / CELL_PARAMETERS 4.4257 0 0 0 4.4257 0 0 0 2.8789 ATOMIC_SPECIES Mn1 25 Mn.pbe-sp-van_mit.UPF Mn2 25 Mn.pbe-sp-van_mit.UPF O 8 O.pbe-rrkjus.UPF ATOMIC_POSITIONS {crystal} !alat | bohr | angstrom | crystal ; 0, fixed Mn1 0.000000000 0.000000000 0.000000000 Mn2 0.500000000 0.500000000 0.500000000 O 0.304661595 0.304661595 0.000000000 O 0.695338405 0.695338405 0.000000000 O 0.195338427 0.804661573 0.500000000 O 0.804661573 0.195338427 0.500000000 K_POINTS {automatic} 15 15 25 0 0 0 |
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c_chi
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2楼2014-08-26 22:01:24
liqizuiyang
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3楼2014-08-27 09:13:11
c_chi
木虫 (正式写手)
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4楼2014-09-04 13:15:27
5楼2020-09-01 14:06:07
