[Pw_forum] The jobs always cut after couple iterations

Ihsan Erikat ihsanas at yahoo.com
Fri Oct 19 11:15:45 CEST 2012


Dear all
I am trying to study adsorption on 4x2 es using PWSCF v.5.0.1 using this script
#!/bin/bash
#PBS -q batch
#PBS -V
#PBS -N 4x2h
#PBS -j oe
#PBS -l nodes=1:ppn=6,walltime=168:00:00

cd $PBS_O_WORKDIR

module load espresso

mpirun -np 6 pw.x -npools 6  < 4x2h > 4x2h.out2
 and the running always stops after few iterations the output file is 
     Parallel version (MPI), running on     6 processors
     K-points division:     npool     =    6

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
     Reading input from standard input
               file N.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum       10367    3467    885              3144005   605201   78869
 


     bravais-lattice index     =            8
     lattice parameter (alat)  =      20.8382  a.u.
     unit-cell volume          =   12667.9332 (a.u.)^3
     number of atoms/cell      =           41
     number of atomic types    =            2
     number of electrons       =       365.00
     number of Kohn-Sham states=          220
     kinetic-energy cutoff     =      50.0000  Ry
: charge density cutoff     =     600.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00
     nstep                     =           50


     celldm(1)=  20.838154  celldm(2)=   0.500000  celldm(3)=   2.800000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   0.500000   0.000000 )  
               a(3) = (   0.000000   0.000000   2.800000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  2.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.357143 )  


     PseudoPot. # 1 for Ir read from file:
     ./Ir.pbe-n-rrkjus.UPF
     MD5 check sum: 10f47d4d639fccc42edbe235d6a20f7b
     Pseudo is Ultrasoft + core correction, Zval =  9.0
     Generated by new atomic code, or converted to UPF format
: Using radial grid of 1277 points,  3 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for N  read from file:
     ./N.pbe-rrkjus.UPF
     MD5 check sum: 0c3fbe5807a93f9ba59d5a7019aa238b
     Pseudo is Ultrasoft, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1257 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Ir             9.00   192.21700     Ir( 1.00)
        N              5.00    14.00674     N ( 1.00)

      2 Sym. Ops. (no inversion) found ( 1 have fractional translation)
          (note:  2 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT grid)


   Cartesian axes

     site n.     atom                  positions (alat units)
:
 1        N     tau(   1) = (   0.1249982   0.1250002  -0.4200000  )
       .
.
.
.

        41           Ir  tau(  41) = (   0.7500021   0.2500000   0.3494947  )

     number of k points=     8  Methfessel-Paxton smearing, width (Ry)=  0.0150
                       cart. coord. in units 2pi/alat
:
 k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1111111
        k(    2) = (   0.0000000   0.3333333   0.0000000), wk =   0.2222222
        k(    3) = (   0.0000000   0.6666667   0.0000000), wk =   0.2222222
        k(    4) = (   0.0000000  -1.0000000   0.0000000), wk =   0.1111111
        k(    5) = (   0.3333333   0.0000000   0.0000000), wk =   0.2222222
        k(    6) = (   0.3333333   0.3333333   0.0000000), wk =   0.4444444
        k(    7) = (   0.3333333   0.6666667   0.0000000), wk =   0.4444444
        k(    8) = (   0.3333333  -1.0000000   0.0000000), wk =   0.2222222

     Dense  grid:  3144005 G-vectors     FFT dimensions: ( 180,  81, 480)

     Smooth grid:   605201 G-vectors     FFT dimensions: (  96,  48, 270)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions       254.00 Mb     (  75664,  220)
        NL pseudopotentials           609.60 Mb     (  75664,  528)
        Each V/rho on FFT grid        106.79 Mb     (6998400)
        Each G-vector array            23.99 Mb     (3144005)
        G-vector shells                 1.15 Mb     ( 151170)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions      1016.00 Mb     (  75664,  880)
        Each subspace H/S matrix       11.82 Mb     ( 880, 880)
        Each <psi_i|beta_j> matrix      1.77 Mb     (    528,  220)
        Arrays for rho mixing         854.30 Mb     (6998400,   8)

     Initial potential from superposition of free atoms

     starting charge  364.99404, renormalised to  365.00000

     negative rho (up, down):  0.225E-04 0.000E+00
     Starting wfc are  364 atomic wfcs

:  negative rho (up, down):  0.225E-04 0.000E+00
     Starting wfc are  364 atomic wfcs

     total cpu time spent up to now is      516.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.57E-04,  avg # of iterations =  2.6

     negative rho (up, down):  0.203E-04 0.000E+00

     total cpu time spent up to now is    23323.2 secs

     total energy              =   -2370.26630636 Ry
     Harris-Foulkes estimate   =   -2370.89820074 Ry
     estimated scf accuracy    <       1.54621035 Ry

     iteration #  2     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap

and it stops
please tell me what is the problem 
Dr.Ihsan Erikat
assistant Prof.
Jerash University 






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