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zhjh888888

银虫 (小有名气)

应助: 0 (幼儿园)
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在线: 57小时
虫号: 456587
注册: 2007-11-11
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] vasp,计算态密度（DOS）出错！

对优化后的结构做静态自洽计算后，计算态密度出错，信息如下：
[cluster:25099] *** Process received signal ***
[cluster:25099] Signal: Bus error (7)
[cluster:25099] Signal code:  (128)
[cluster:25099] Failing at address: (nil)
[cluster:25099] [ 0] /lib64/libpthread.so.0() [0x30a040f500]
[cluster:25099] [ 1] /opt/openmpi/lib/libopen-pal.so.0(opal_memory_ptmalloc2_int_free+0xac) [0x2ab71edb8a1c]
[cluster:25099] [ 2] /opt/openmpi/lib/libopen-pal.so.0(+0x4b420) [0x2ab71edb9420]
[cluster:25099] [ 3] /usr/local/bin/vasp(for_dealloc_allocatable+0xf8) [0x20bdfa8]
[cluster:25099] [ 4] /usr/local/bin/vasp(fileio_mp_outchg_+0x729) [0x941619]
[cluster:25099] [ 5] /usr/local/bin/vasp(MAIN__+0x37317) [0x4ca507]
[cluster:25099] [ 6] /usr/local/bin/vasp(main+0x3c) [0x4931dc]
[cluster:25099] [ 7] /lib64/libc.so.6(__libc_start_main+0xfd) [0x309f81ecdd]
[cluster:25099] [ 8] /usr/local/bin/vasp() [0x4930d9]
[cluster:25099] *** End of error message ***
[cluster.hpc.org][[51858,1],1][btl_tcp_frag.c:214:mca_btl_tcp_frag_recv] mca_btl_tcp_frag_recv: readv failed: Connection reset by peer (104)
[cluster.hpc.org][[51858,1],2][btl_tcp_frag.c:214:mca_btl_tcp_frag_recv] mca_btl_tcp_frag_recv: readv failed: Connection reset by peer (104)
[cluster.hpc.org][[51858,1],4][btl_tcp_frag.c:214:mca_btl_tcp_frag_recv] mca_btl_tcp_frag_recv: readv failed: Connection reset by peer (104)

我的INCAR如下：
SYSTEM = Silicene
ENCUT = 550

  Ionic relaxation
EDIFF = 1E-5 !  accuracy
EDIFFG = -0.01  !  accuracy
PREC=Accurate
NELMIN = 4       !  minimum electronic steps
NELMDL = -4    ! update of charge for 3 steps       (for continuation: 0)
#IBRION =  2       !  use CG algorithm for ions
#IBRION =  -1       !  use CG algorithm for ions
#NSW    =  100 ! No. of steps for ion
POTIM = 0.2
##ISIF = 2
#  LDAU = .TRUE.
#  LDAUTYPE = 2
#  LMAXMIX = 6
#  LDAUL =-1 -1 -1 3
#  LDAUU = 0  0  0 5.0
#  LDAUJ = 0  0  0 0
  ISPIN  = 2
#  ISPIN  = 1
ISTART=1
ICHARG = 11
#LSORBIT = .TRUE.
#  MAGMOM =2 23*0 2 71*0
# new added lines:
AMIX = 0.1
BMIX = 0.0001 ! almost zero, but 0 will crash some versions
AMIX_MAG = 0.5
BMIX_MAG = 0.0001 ! almost zero, but 0 will crash some versions

IALGO = 48    ! RMM-DIIS algorithm for electrons
ALGO = Fast
LREAL=  AUTO    ! evaluate projection operators in real space
#LREAL  = .FALSE.
#NPAR = 1
NSIM = 4    ! blocked algorithm update, four bands a time
GGA    = 91    ! Perdew-Wang 91

DOS related values
  #LVTOT =  .TRUE.
  LVHAR=.TRUE.
  LELF = .TRUE.
  LORBIT = 10       ! to calculate TDOS and PDOS of each atom
RWIGS = 1.312 1.503
## NBANDS = 184
# EMIN = -25.00; ! EMAX = 15.00  energy-range for DOS
NEDOS = 400    ! mesh points for DOS
## ISMEAR = 0
SIGMA  = 0.12
ISMEAR = -5

结构优化和静态自洽都正常，这样的错误是不是因为VASP中DOS的模块没有编译好！谢谢了！

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