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各位老师，最近尝试学习DFT+U计算，出现问题。输入文件如下，其中给1、3、4分别+U可以正常计算，3和4同时+U也可以正常计算，但是（1、3）、（1、4）或（1、3、4）同时+U，计算就会出错，输出文件到“Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs are 291 randomized atomic wfcs”这一步就会自动退出，而且输出文件中也没有error信息。调整过U值，也换过赝势，都没能解决这个问题。
&CONTROl
calculation = "scf"
forc_conv_thr = 1.00000e-03
nstep = 500
outdir='/home/zhuang/qe6.6/tempdir/' ,
pseudo_dir = '/home/zhuang/qe6.6/pseudo' ,
prefix='srsno3222-pru',
restart_mode = "from_scratch"
verbosity='high'
/
&SYSTEM
a = 8.257832965985
degauss = 1.00000e-09
ecutrho = 600
ecutwfc = 75
ibrav = 1
nat = 40
ntyp = 4
occupations = "smearing"
smearing = "gaussian"
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'atomic',
Hubbard_U(1) = 4
Hubbard_U(3) = 3
Hubbard_U(4) = 7
/
&ELECTRONS
conv_thr = 1.00000e-06
mixing_beta = 4.00000e-01
electron_maxstep = 300
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
4 4 4 0 0 0
ATOMIC_SPECIES
Pr 140.90765 Pr.GGA-PBE-paw-v1.0.UPF
Sr 87.62000 Sr_pbe_v1.uspp.F.UPF
Sn 118.71000 Sn_pbe_v1.uspp.F.UPF
O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
Pr 2.0644582509 2.0644582509 2.0644582509
Sn 0.0018961414 0.0018961414 0.0018961414
O 2.0644582509 0.0597549113 0.0597549113
O 0.0597549113 0.0597549113 2.0644582509
O 0.0597549113 2.0644582509 0.0597549113
Sr 2.0644582509 2.0644582509 6.1933737493
Sn 0.0018961414 0.0018961414 4.1270193570
O 2.0644582509 0.0597549113 4.0691605872
O 0.0163390021 0.0163390021 6.1933737493
O 0.0597549113 2.0644582509 4.0691605872
Sr 2.0644582509 6.1933737493 2.0644582509
Sn 0.0018961414 4.1270193570 0.0018961414
O 2.0644582509 4.0691605872 0.0597549113
O 0.0597549113 4.0691605872 2.0644582509
O 0.0163390021 6.1933737493 0.0163390021
Sr 2.0644582509 6.1933737493 6.1933737493
Sn 0.0018961414 4.1270193570 4.1270193570
O 2.0644582509 4.0691605872 4.0691605872
O 0.0163390021 4.1125764963 6.1933737493
O 0.0163390021 6.1933737493 4.1125764963
Sr 6.1933737493 2.0644582509 2.0644582509
Sn 4.1270193570 0.0018961414 0.0018961414
O 6.1933737493 0.0163390021 0.0163390021
O 4.0691605872 0.0597549113 2.0644582509
O 4.0691605872 2.0644582509 0.0597549113
Sr 6.1933737493 2.0644582509 6.1933737493
Sn 4.1270193570 0.0018961414 4.1270193570
O 6.1933737493 0.0163390021 4.1125764963
O 4.1125764963 0.0163390021 6.1933737493
O 4.0691605872 2.0644582509 4.0691605872
Sr 6.1933737493 6.1933737493 2.0644582509
Sn 4.1270193570 4.1270193570 0.0018961414
O 6.1933737493 4.1125764963 0.0163390021
O 4.0691605872 4.0691605872 2.0644582509
O 4.1125764963 6.1933737493 0.0163390021
Sr 6.1933737493 6.1933737493 6.1933737493
Sn 4.1270193570 4.1270193570 4.1270193570
O 6.1933737493 4.1125764963 4.1125764963
O 4.1125764963 4.1125764963 6.1933737493
O 4.1125764963 6.1933737493 4.1125764963
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发表于 2021-3-4 16:41:14
楼主