[Pw_forum] (no subject)

[Eyvaz Isaev]

Hi,

>p0_9430:  p4_error: interrupt SIGSEGV: 11

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

Based on p4_error message I assume that the error is
due to your network configuration rather than input
file. May be your network is slow. 

Bests,
Eyvaz.

--- whzhang <whzhang at ustc.edu> wrote:

> 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
> ?è®é¦j)bž
b²Óð~Šîšœ,qú+‚m§ÿðÃ^š‡+ŠÚ,Šßæj)fjåŠËbú?§è®é


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