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[whzhang]

hi,all
Below is my input file
 &CONTROL
                       title = 'sur' ,
                 calculation = 'scf' ,
                      outdir = '/para/whzhang/pwscf/surface/' ,
                  pseudo_dir = '/para/whzhang/pwscf/surface/' ,
                      prefix = 'sur' ,
                       nstep = 500 ,
                     tstress = .false. ,
                     tprnfor = .true. ,
                     tefield = .false. ,
 /
 &SYSTEM
                       ibrav = 8,
                           A = 9.27 ,
                           B = 9.27 ,
                           C = 25.23 ,
                       cosAB = 0.5 ,
                       cosAC = 0.0 ,
                       cosBC = 0.0 ,
                         nat = 45,
                        ntyp = 3,
                     ecutwfc = 25 ,
                     ecutrho = 100 ,
                 occupations = 'smearing' ,
                     degauss = 0.005 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0,
   starting_magnetization(2) = 1,
   starting_magnetization(3) = 0,
/
 &ELECTRONS
            electron_maxstep = 200,
                    conv_thr = 1D-6 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
                 mixing_ndim = 8,
             mixing_fixed_ns = 20,
 /
ATOMIC_SPECIES
   Pt  195.07800  Pt.UPF
   Fe   55.84500  Fe.UPF
    O   15.99940  O.UPF
ATOMIC_POSITIONS crystal
.
.
.
K_POINTS automatic
  2 2 1   1 1 1

but the program stops as soon as it begins and I get the information that




  warning: negative or imaginary core charge    -0.000001    0.000000

     Initial potential from superposition of free atoms

     npt with |zeta| > 1:    24174, npt tot   576000,      4.20 %

     npt with rhoup < 0:   125496, npt tot   576000,     21.79 %

     npt with rhodw < 0:   131535, npt tot   576000,     22.84 %

     starting charge = 463.49586
     Starting wfc are atomic

     total cpu time spent up to now is    602.28 secs

     iteration #  1     ecut=    25.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
p0_9430:  p4_error: interrupt SIGSEGV: 11


so what's the problem with my input file? Can anybody help me?


thanks a lot


　　　　　　　　whzhang
　　　　　　　　whzhang at ustc.edu
　　　　　　　　　　2005-08-31