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标题: 求助，vasp跑过渡态NEB，运行40秒后脚本文件报错 [打印本页]

作者
Author: 克里斯 时间: 2025-4-23 17:08
标题: 求助，vasp跑过渡态NEB，运行40秒后脚本文件报错
各位大佬，我是vasp初学者，第一次用vasp跑NEB，提交任务和40秒后就停止，大佬们能不能帮我看一下？
我的材料是充电态的镍酸锂材料（Li大多脱掉了），以下是我的incar文件，插电数为5 NEB停止后出现一个脚本文件一个config文件，我把内容一起复制到上面来了
incar：system =  NEB
LREAL = Auto
ISTART = 1
ICHARG = 1
ISIF = 2
NSW = 700
ALGO = Normal
NELM = 200
NELMIN = 6
ISMEAR = 0
SIGMA = 0.05
PREC = Accurate
SYMPREC = 1E-4
ENCUT = 520
EDIFF = 1E-5
EDIFFG = -0.05
GGA = PE
ISPIN = 2
MAGMON = 145*0
IVDW = 11
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL =  2 -1 -1
LDAUU = 6.2 0.0 0.0
LDAUJ = 0.0 0.0 0.0
LMAXMIX = 4
LCHARG = .FALSE.
LWAVE = .FALSE.
LELF = .FALSE.
LVTOT = .FALSE.
LVHAR = .FALSE.
LORBIT = .FALSE.
# Cl-NEB
IBRION = 3
POTIM = 0
IOPT = 3
ICHAIN = 0
LCLIMB = .TRUE.
SPRING = -5
以下是出现报错的文件：
scaLAPACK will be used selectively (only on CPU)
LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR NiO Li
00/POSCAR found :  3 types and    145 ions
POSCAR found type information on POSCAR NiO Li
06/POSCAR found :  3 types and    145 ions
Jacobian: 25.8072101923452
POSCAR found type information on POSCAR NiO Li
00/POSCAR found :  3 types and    145 ions
POSCAR found type information on POSCAR NiO Li
06/POSCAR found :  3 types and    145 ions
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
chargedensity file is incomplete
Abort(1) on node 10 (rank 10 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10
Abort(1) on node 11 (rank 11 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11

以下是出现config文件：-genv OMP_NUM_THREADS 6 -host b02r1n16 -env HIP_VISIBLE_DEVICES 0 -n 1 numactl --cpunodebind=0 --membind=0 vasp_std
-host b02r1n16 -env HIP_VISIBLE_DEVICES 1 -n 1 numactl --cpunodebind=1 --membind=1 vasp_std
-host b02r1n16 -env HIP_VISIBLE_DEVICES 2 -n 1 numactl --cpunodebind=2 --membind=2 vasp_std
-host b02r1n16 -env HIP_VISIBLE_DEVICES 3 -n 1 numactl --cpunodebind=3 --membind=3 vasp_std
-host i02r2n15 -env HIP_VISIBLE_DEVICES 0 -n 1 numactl --cpunodebind=0 --membind=0 vasp_std
-host i02r2n15 -env HIP_VISIBLE_DEVICES 1 -n 1 numactl --cpunodebind=1 --membind=1 vasp_std
-host i02r2n15 -env HIP_VISIBLE_DEVICES 2 -n 1 numactl --cpunodebind=2 --membind=2 vasp_std
-host i02r2n15 -env HIP_VISIBLE_DEVICES 3 -n 1 numactl --cpunodebind=3 --membind=3 vasp_std
-host i02r2n16 -env HIP_VISIBLE_DEVICES 0 -n 1 numactl --cpunodebind=0 --membind=0 vasp_std
-host i02r2n16 -env HIP_VISIBLE_DEVICES 1 -n 1 numactl --cpunodebind=1 --membind=1 vasp_std
-host i02r2n16 -env HIP_VISIBLE_DEVICES 2 -n 1 numactl --cpunodebind=2 --membind=2 vasp_std
-host i02r2n16 -env HIP_VISIBLE_DEVICES 3 -n 1 numactl --cpunodebind=3 --membind=3 vasp_std
-host i02r2n17 -env HIP_VISIBLE_DEVICES 0 -n 1 numactl --cpunodebind=0 --membind=0 vasp_std
-host i02r2n17 -env HIP_VISIBLE_DEVICES 1 -n 1 numactl --cpunodebind=1 --membind=1 vasp_std
-host i02r2n17 -env HIP_VISIBLE_DEVICES 2 -n 1 numactl --cpunodebind=2 --membind=2 vasp_std
-host i02r2n17 -env HIP_VISIBLE_DEVICES 3 -n 1 numactl --cpunodebind=3 --membind=3 vasp_std
-host i02r2n18 -env HIP_VISIBLE_DEVICES 0 -n 1 numactl --cpunodebind=0 --membind=0 vasp_std
-host i02r2n18 -env HIP_VISIBLE_DEVICES 1 -n 1 numactl --cpunodebind=1 --membind=1 vasp_std
-host i02r2n18 -env HIP_VISIBLE_DEVICES 2 -n 1 numactl --cpunodebind=2 --membind=2 vasp_std
-host i02r2n18 -env HIP_VISIBLE_DEVICES 3 -n 1 numactl --cpunodebind=3 --membind=3 vasp_std

作者
Author: 克里斯 时间: 2025-4-23 17:10
修改ISTART = 0 ICHARG = 2 后还出现了这种报错：WAVECAR not read
Abort(1) on node 8 (rank 8 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8

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