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vasp 弛豫 運(yùn)算中止
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在用VASP進(jìn)行弛豫時(shí),沒有收斂就中止了,不知是什么原因,請高手指點(diǎn),謝謝。report報(bào)錯(cuò)如下:(INCAR附后) 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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