&control
    calculation='relax' ,
    restart_mode='from_scratch' ,
    pseudo_dir = '$PseudoDIR/' ,
    outdir='$TempDIR/' ,
    prefix='VO2-M' ,
    tstress = .true. ,
    tprnfor = .true. ,
    disk_io = 'low' ,
/
&system
    ibrav = 12 ,
    celldm(1) = 10.1739 ,
    celldm(2) = 1.069 ,
    celldm(3) = 0.841 ,
    celldm(4) = -0.5394 ,
    nat = 12 ,
    ntyp=2 ,
    nbnd = 60 ,
    ecutwfc = 60.0 ,
    ecutrho = 600.0 ,
    occupations = 'smearing' ,
    smearing = 'gaussian' ,
    degauss = 0.02 ,
    nspin = 1,
    lda_plus_u = .true.,
    Hubbard_U(1) = 3,
/
&electrons
     diagonalization = 'david' ,
     conv_thr = 1.0e-8 ,
     mixing_beta = 0.7 ,
/
&ions
     ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
  V 50.9415   V.pbe-sp-van.UPF
  O 15.9994   O.pbe-van_ak.UPF
ATOMIC_POSITIONS {crystal}
  V  0.0264599993824959   0.2394700050354004    0.9789400100708007
  V  0.4735400006175041   -0.2394700050354004    1.4789400100708008
  V  -0.0264599993824959   -0.2394700050354004    -0.9789400100708007
  V  0.5264599993824959   0.2394700050354004    -0.4789400100708007
  O  0.2085900008678436   0.1061599999666214    0.2118500024080277
  O  0.2988399863243103   0.4005100131034851    0.7025799751281738
  O  0.2914099991321564   -0.1061599999666214    0.7118500024080278
  O  0.2011600136756897   -0.4005100131034851    1.2025799751281741
  O  -0.2085900008678436   -0.1061599999666214    -0.2118500024080277
  O  -0.2988399863243103   -0.4005100131034851    -0.7025799751281738
  O  0.7085900008678436   0.1061599999666214    0.2881499975919724
  O  0.7988399863243103   0.4005100131034851    -0.2025799751281738
K_POINTS {automatic}
  3 3 3  0 0 0

2楼: Originally posted by goldenfisher at 2011-08-29 20:05:31:
估计是内存或者什么机器的问题。加了U内存消耗更大。