qe+vdw+corr

2024-12-05 00:25:53

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QE计算电荷密度 - 简书

vdw_corr = 'dft-d3' / &electrons conv_thr = 1D-11 mixing_mode = 'plain' mixing_beta = 0.7D0 diagonalization = 'david' scf_must_converge = .true. / &ions !ion_temperature = 'not_controlled' !tempw = 0.05 / &cell press_conv_thr = 0.01 / ATOMIC_SPECIES Ti 47.867 Ti.pbe-spn-...
关于QE计算结果的疑问 - 第一性原理 - QE(Pwscf) - 小木虫论坛...

the Fermi energy is 4.7935 ev 但是在这个能量点周围 # E (eV) dos(E) Int dos(E...
QE 的scf计算,报错"Error in routine angle_rot (1): problem with...

vdw_corr = 'grimme-d2', / &ELECTRONS ! diagonalization='david', ! mixing_mode ='plain', mixing_beta =0.5, conv_thr= 1.0d-8, / &ions / &cell cell_factor = 2., cell_dofree = 'xy', / ATOMIC_SPECIES Ta 180.947 Ta.rel-pbe-spfn-kjpaw_psl.1.0.0.UPF S 32.07 S.rel-pbe-n-...
...第一性原理 - QE(Pwscf) - 小木虫论坛-学术科研互动平台

vdw_corr='grimme-d2' / &electrons mixing_beta = 0.3 conv_thr = 1.0d-12 mixing_mode = 'plain' electron_maxstep = 400 / &ions upscale =10 ion_dynamics = 'bfgs' / &cell press=0 cell_dynamics= 'bfgs' / ATOMIC_SPECIES Ge 72.64 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF S 32.06 S.pbe-n...
求助QE一般能够计算的原子总数 - 第一性原理 (First Principle...

vdw_corr='DFT-D3'/ &ELECTRONS electron_maxstep = 250 conv_thr = 1.0D-10 diagonalization = ...