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guoshukuan

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ÔÚÓÃVASP½øÐгÚԥʱ£¬Ã»ÓÐÊÕÁ²¾ÍÖÐÖ¹ÁË£¬²»ÖªÊÇʲôԭÒò£¬Çë¸ßÊÖÖ¸µã£¬Ð»Ð»¡£report±¨´íÈçÏ£º£¨INCAR¸½ºó£©

  2 F= -.51222436E+03 E0= -.51220567E+03  d E =-.287127E-02  mag=     6.5571
BRION: g(F)=  0.220E-02 g(S)=  0.000E+00 retain N=  1 mean eig= 1.28
eig:   1.281
bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.512224664499E+03   -0.51222E+03   -0.26952E-01 33192   0.733E-01    0.415E-01
RMM:   2    -0.512228082145E+03   -0.34176E-02   -0.46411E-03 34110   0.146E-01    0.128E-01
RMM:   3    -0.512225929205E+03    0.21529E-02   -0.76357E-04 34873   0.602E-02    0.242E-01
mpiexec_nd13: mpd_uncaught_except_tb handling:
  exceptions.IOError: [Errno 5] Input/output error
    /rhome/lyhua/mpich2-ifort11/bin/mpirun  1073  handle_cli_stderr_input
        sys.stderr.write(msg)
    /rhome/lyhua/mpich2-ifort11/bin/mpdlib.py  776  handle_active_streams
        handler(stream,*args)
    /rhome/lyhua/mpich2-ifort11/bin/mpirun  530  mpiexec
        rv = streamHandler.handle_active_streams(timeout=1.0)
    /rhome/lyhua/mpich2-ifort11/bin/mpirun  1446  ?
        mpiexec()

INCAR£»
[lyhua@nd13 87-68]$ cat INCAR
general:
System = Fe and vacancy in sigma3 GB
ISTART = 0 ; ICHARG=2
PREC=Accurate
ENCUT=320
ISMEAR = 0; SIGMA = 0.1
# IALGO  =  48
ALGO=Fast
GGA=91
ISPIN=2
VOSKOWN = 1
AMIX=0.2
BMIX=0.0001
AMIX_MAG=0.8
BMIX_MAG=0.0001
MAGMOM= 93*0 2*4 1*0
LREAL  =  Auto
# NPAR  =  1
# IMAGES=6
NELMIN = 5  
EDIFF  =  1E-5; EDIFFG = -0.01
NSW  =  60; IBRION =  1
MAXMIX=80
NFREE=10
ISIF  =  2
LWAVE  = .F.
LDAU = .TRUE.
LDAUL = -1  2  -1
LDAUU = 0  6.73  0
LDAUJ = 0  1.0   0
[lyhua@nd13 87-68]

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hakuna

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guoshukuan

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Â¥: Originally posted by hakuna at 2012-02-16 04:56:03:
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3Â¥2012-02-16 17:26:22
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hakuna

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3Â¥: Originally posted by guoshukuan at 2012-02-16 17:26:22:
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guoshukuan

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ÒýÓûØÌû:
Â¥: Originally posted by hakuna at 2012-02-17 15:48:53:
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