[Pw_forum] espresso3.0 different results in serial and paralel mode...

Cyrille Barreteau cbarreteau at cea.fr
Thu Jan 26 17:15:05 CET 2006


You will find below:

the input and the 2 outputs (serial+parallel)

===============================================
                       input
=================================================

&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/home/barreto/SOFTWARE/pseudo/',
    outdir='tmp'
    prefix='fe_wire'
 /
 &system
    ibrav = 6,
    celldm(1) =30.0,
    celldm(3) =0.14333333333333333333,
    nat= 1,
    ntyp= 1,
    nbnd=15,
    nspin = 2,
    starting_magnetization(1)=0.3,
    ecutwfc = 35.0,
    ecutrho=250.,
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.005
 /
 &electrons
    conv_thr = 1.0e-8
    mixing_beta = 0.3
 /
ATOMIC_SPECIES
 Fe 55.847 Fe_us_gga_d2.1.8.pseudo.UPF
ATOMIC_POSITIONS
 Fe 0.0 0.0 0.0
K_POINTS (automatic)
 1 1 111 0 0 0

==============================================================
              output     Serial job:
=================================================================
     Program PWSCF     v.3.0    starts ...
     Today is 23Jan2006 at 11:45: 4

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8


     bravais-lattice index     =            6
     lattice parameter (a_0)   =      30.0000  a.u.
     unit-cell volume          =    3870.0000 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     250.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   GGX  GGC (1422)
     celldm(1)=  30.000000  celldm(2)=   0.000000  celldm(3)=   0.143333
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )
               a(2) = (  0.000000  1.000000  0.000000 )
               a(3) = (  0.000000  0.000000  0.143333 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )
               b(2) = (  0.000000  1.000000  0.000000 )
               b(3) = (  0.000000  0.000000  6.976744 )


     PSEUDO 1 is Fe (US)    zval =  8.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   935 points
     The pseudopotential has  3 beta functions with:
                l(1) =   1
                l(2) =   2
                l(3) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.300   1.000   1.200
                                                       1.200   1.200

     atomic species   valence    mass     pseudopotential
        Fe             8.00    55.84700     Fe( 1.00)

     Starting magnetic structure
     atomic species   magnetization
        Fe           0.300

     16 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Fe  tau(  1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=  112  gaussian broad. (ryd)=  0.0050     ngauss
=   1
                       cart. coord. in units 2pi/a_0 .....


     G cutoff = 5699.3166  ( 258221 G-vectors)     FFT grid: (160,160, 24)
     G cutoff = 3191.6173  ( 108117 G-vectors)  smooth grid: (120,120, 18)

     nbndx  =    60  nbnd   =    15  natomwfc =     9  npwx   =   13668
     nelec  =   8.00  nkb   =    13  ngl    =   12824

     Check: negative/imaginary core charge=   -0.000003    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000502
     Check: negative starting charge=(component2):   -0.000270

     starting charge    7.99062, renormalised to    8.00000

     negative rho (up, down):  0.502E-03 0.270E-03
     Starting wfc are atomic +   6 random wfc

     total cpu time spent up to now is     99.80 secs

     Self-consistent Calculation

     iteration #  1     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

     negative rho (up, down):  0.545E-03 0.321E-03

     total cpu time spent up to now is    609.24 secs

     total energy              =   -60.71926701 ryd
     estimated scf accuracy    <     0.79937747 ryd

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     2.74 Bohr mag/cell

     iteration #  2     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.99E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.426E-03 0.309E-03

     total cpu time spent up to now is    837.04 secs

     total energy              =   -60.87606685 ryd
     estimated scf accuracy    <     0.44179732 ryd

     total magnetization       =     3.34 Bohr mag/cell
     absolute magnetization    =     3.34 Bohr mag/cell

     iteration #  3     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.52E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.499E-03 0.383E-03

     total cpu time spent up to now is   1062.96 secs

     total energy              =   -60.93425941 ryd
     estimated scf accuracy    <     0.06041955 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.33 Bohr mag/cell

     iteration #  4     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.55E-04,  avg # of iterations =  5.3

     negative rho (up, down):  0.539E-03 0.381E-03

     total cpu time spent up to now is   1362.19 secs

     total energy              =   -60.94173473 ryd
     estimated scf accuracy    <     0.00533639 ryd

     total magnetization       =     3.32 Bohr mag/cell
     absolute magnetization    =     3.32 Bohr mag/cell

     iteration #  5     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.67E-05,  avg # of iterations =  6.5

     negative rho (up, down):  0.720E-03 0.466E-03

     total cpu time spent up to now is   1756.57 secs

     total energy              =   -60.94496133 ryd
     estimated scf accuracy    <     0.00517422 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.34 Bohr mag/cell

     iteration #  6     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.47E-05,  avg # of iterations =  3.3

     negative rho (up, down):  0.722E-03 0.471E-03

     total cpu time spent up to now is   2019.99 secs

     total energy              =   -60.94571298 ryd
     estimated scf accuracy    <     0.00066608 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.34 Bohr mag/cell

     iteration #  7     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.33E-06,  avg # of iterations =  6.4

     negative rho (up, down):  0.833E-03 0.524E-03

     total cpu time spent up to now is   2352.78 secs

     total energy              =   -60.94605170 ryd
     estimated scf accuracy    <     0.00046101 ryd

     total magnetization       =     3.34 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration #  8     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     ethr =  5.76E-06,  avg # of iterations =  3.5

     negative rho (up, down):  0.777E-03 0.507E-03

     total cpu time spent up to now is   2625.51 secs

     total energy              =   -60.94617143 ryd
     estimated scf accuracy    <     0.00006035 ryd

     total magnetization       =     3.34 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration #  9     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.54E-07,  avg # of iterations =  2.4

     negative rho (up, down):  0.798E-03 0.508E-03

     total cpu time spent up to now is   2859.29 secs

     total energy              =   -60.94618108 ryd
     estimated scf accuracy    <     0.00002585 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 10     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.23E-07,  avg # of iterations =  1.0

     negative rho (up, down):  0.788E-03 0.507E-03

     total cpu time spent up to now is   3095.70 secs

     total energy              =   -60.94620173 ryd
     estimated scf accuracy    <     0.00001416 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 11     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.77E-07,  avg # of iterations =  1.0

     negative rho (up, down):  0.778E-03 0.505E-03

     total cpu time spent up to now is   3318.43 secs

     total energy              =   -60.94620857 ryd
     estimated scf accuracy    <     0.00000196 ryd

     total magnetization       =     3.34 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 12     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.45E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.768E-03 0.504E-03

     total cpu time spent up to now is   3556.50 secs

     total energy              =   -60.94620933 ryd
     estimated scf accuracy    <     0.00000032 ryd

     total magnetization       =     3.34 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 13     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.01E-09,  avg # of iterations =  1.0

     negative rho (up, down):  0.768E-03 0.504E-03

     total cpu time spent up to now is   3779.79 secs

     total energy              =   -60.94620993 ryd
     estimated scf accuracy    <     0.00000076 ryd

     total magnetization       =     3.34 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 14     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.01E-09,  avg # of iterations =  1.0

     negative rho (up, down):  0.771E-03 0.505E-03

     total cpu time spent up to now is   3997.68 secs

     End of self-consistent calculation


=================================================================
          outuput parallel job:
=================================================================
     Program PWSCF     v.3.0    starts ...
     Today is 23Jan2005 at 14:26: 8

     Parallel version (MPI)

     Number of processors in use:       8
     K-points division:     npool     =    8

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

     Planes per process (thick) : nr3 = 24 npp =  24 ncplane =25600

     Planes per process (smooth): nr3s= 18 npps=  18 ncplanes=14400

 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1     24  17905 258221   18  10029 108117 3149  19261
  0     24  17905 258221   18  10029 108117 3149  19261



     bravais-lattice index     =            6
     lattice parameter (a_0)   =      30.0000  a.u.
     unit-cell volume          =    3870.0000 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     250.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   GGX  GGC (1422)
     celldm(1)=  30.000000  celldm(2)=   0.000000  celldm(3)=   0.143333
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )
               a(2) = (  0.000000  1.000000  0.000000 )
               a(3) = (  0.000000  0.000000  0.143333 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )
               b(2) = (  0.000000  1.000000  0.000000 )
               b(3) = (  0.000000  0.000000  6.976744 )


     PSEUDO 1 is Fe (US)    zval =  8.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   935 points
     The pseudopotential has  3 beta functions with:
                l(1) =   1
                l(2) =   2
                l(3) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.300   1.000   1.200
                                                       1.200   1.200

     atomic species   valence    mass     pseudopotential
        Fe             8.00    55.84700     Fe( 1.00)

     Starting magnetic structure
     atomic species   magnetization
        Fe           0.300

     16 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Fe  tau(  1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=  112  gaussian broad. (ryd)=  0.0050     ngauss
=   1
                       cart. coord. in units 2pi/a_0.......




     G cutoff = 5699.3166  ( 258221 G-vectors)     FFT grid: (160,160, 24)
     G cutoff = 3191.6173  ( 108117 G-vectors)  smooth grid: (120,120, 18)

     nbndx  =    60  nbnd   =    15  natomwfc =     9  npwx   =   13452
     nelec  =   8.00  nkb   =    13  ngl    =   12824

     Check: negative/imaginary core charge=   -0.000003    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000502
     Check: negative starting charge=(component2):   -0.000270

     starting charge    7.99062, renormalised to    8.00000

     negative rho (up, down):  0.502E-03 0.270E-03
     Starting wfc are atomic +   6 random wfc

     total cpu time spent up to now is     32.93 secs

     Self-consistent Calculation

     iteration #  1     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

     negative rho (up, down):  0.545E-03 0.321E-03

     total cpu time spent up to now is    153.32 secs

     total energy              =   -60.71941104 ryd
     estimated scf accuracy    <     0.79904373 ryd

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     2.74 Bohr mag/cell

     iteration #  2     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.99E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.428E-03 0.309E-03

     total cpu time spent up to now is    216.21 secs

     total energy              =   -60.87616961 ryd
     estimated scf accuracy    <     0.44104929 ryd

     total magnetization       =     3.34 Bohr mag/cell
     absolute magnetization    =     3.34 Bohr mag/cell

     iteration #  3     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.51E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.502E-03 0.385E-03

     total cpu time spent up to now is    279.35 secs

     total energy              =   -60.93436141 ryd
     estimated scf accuracy    <     0.06034487 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.33 Bohr mag/cell

     iteration #  4     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.54E-04,  avg # of iterations =  5.3

     negative rho (up, down):  0.540E-03 0.382E-03

     total cpu time spent up to now is    359.53 secs

     total energy              =   -60.94178319 ryd
     estimated scf accuracy    <     0.00533628 ryd

     total magnetization       =     3.32 Bohr mag/cell
     absolute magnetization    =     3.33 Bohr mag/cell

     iteration #  5     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.67E-05,  avg # of iterations =  6.7

     negative rho (up, down):  0.719E-03 0.465E-03

     total cpu time spent up to now is    461.07 secs

     total energy              =   -60.94499615 ryd
     estimated scf accuracy    <     0.00512298 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.34 Bohr mag/cell

     iteration #  6     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.40E-05,  avg # of iterations =  3.1

     negative rho (up, down):  0.721E-03 0.471E-03

     total cpu time spent up to now is    531.18 secs

     total energy              =   -60.94572162 ryd
     estimated scf accuracy    <     0.00066383 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.34 Bohr mag/cell

     iteration #  7     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.30E-06,  avg # of iterations =  6.3

     negative rho (up, down):  0.849E-03 0.525E-03

     total cpu time spent up to now is    616.10 secs

     total energy              =   -60.94603043 ryd
     estimated scf accuracy    <     0.00045072 ryd

     total magnetization       =     3.34 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration #  8     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.63E-06,  avg # of iterations =  3.7

     negative rho (up, down):  0.789E-03 0.508E-03

     total cpu time spent up to now is    697.96 secs

     total energy              =   -60.94617844 ryd
     estimated scf accuracy    <     0.00008931 ryd

     total magnetization       =     3.34 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration #  9     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.12E-06,  avg # of iterations =  2.3

     negative rho (up, down):  0.788E-03 0.508E-03

     total cpu time spent up to now is    765.87 secs

     total energy              =   -60.94620809 ryd
     estimated scf accuracy    <     0.00000354 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 10     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.782E-03 0.505E-03

     total cpu time spent up to now is    830.09 secs

     total energy              =   -60.94620408 ryd
     estimated scf accuracy    <     0.00000595 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 11     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.783E-03 0.504E-03

     total cpu time spent up to now is    894.86 secs

     total energy              =   -60.94620190 ryd
     estimated scf accuracy    <     0.00001525 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 12     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.778E-03 0.504E-03

     total cpu time spent up to now is    959.01 secs

     total energy              =   -60.94620338 ryd
     estimated scf accuracy    <     0.00002750 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 13     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.779E-03 0.504E-03

     total cpu time spent up to now is   1023.28 secs

     total energy              =   -60.94621029 ryd
     estimated scf accuracy    <     0.00000800 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 14     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.772E-03 0.502E-03

     total cpu time spent up to now is   1087.84 secs

     total energy              =   -60.94620677 ryd
     estimated scf accuracy    <     0.00001090 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 15     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.772E-03 0.503E-03

     total cpu time spent up to now is   1151.78 secs

     total energy              =   -60.94620707 ryd
     estimated scf accuracy    <     0.00002032 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.34 Bohr mag/cell

     iteration # 16     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.773E-03 0.503E-03

     total cpu time spent up to now is   1215.99 secs

     total energy              =   -60.94620774 ryd
     estimated scf accuracy    <     0.00001375 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 17     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.773E-03 0.503E-03

     total cpu time spent up to now is   1280.02 secs

     total energy              =   -60.94620773 ryd
     estimated scf accuracy    <     0.00001041 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 18     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.773E-03 0.506E-03

     total cpu time spent up to now is   1344.19 secs

     total energy              =   -60.94620618 ryd
     estimated scf accuracy    <     0.00001043 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 19     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.770E-03 0.505E-03

     total cpu time spent up to now is   1408.21 secs

     total energy              =   -60.94620822 ryd
     estimated scf accuracy    <     0.00000015 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 20     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.86E-09,  avg # of iterations =  1.0

     negative rho (up, down):  0.769E-03 0.505E-03

     total cpu time spent up to now is   1472.42 secs

     total energy              =   -60.94620901 ryd
     estimated scf accuracy    <     0.00000009 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 21     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.08E-09,  avg # of iterations =  1.0

     negative rho (up, down):  0.770E-03 0.505E-03

     total cpu time spent up to now is   1536.69 secs

     total energy              =   -60.94620985 ryd
     estimated scf accuracy    <     0.00000003 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 22     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.81E-10,  avg # of iterations =  1.0

     negative rho (up, down):  0.771E-03 0.505E-03

     total cpu time spent up to now is   1600.75 secs

     total energy              =   -60.94621110 ryd
     estimated scf accuracy    <     0.00000001 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 23     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.42E-10,  avg # of iterations =  1.0

     negative rho (up, down):  0.771E-03 0.505E-03

     total cpu time spent up to now is   1665.13 secs

     total energy              =   -60.94621099 ryd
     estimated scf accuracy    <     0.00000002 ryd

     total magnetization       =     3.33 Bohr mag/cell
     absolute magnetization    =     3.35 Bohr mag/cell

     iteration # 24     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.42E-10,  avg # of iterations =  1.0

     negative rho (up, down):  0.771E-03 0.505E-03

     total cpu time spent up to now is   1727.68 secs

     End of self-consistent calculation






-- 
==================================================================
Cyrille Barreteau  | phone : +33 (0)1 69 08 29 51
CEA Saclay         | fax   : +33 (0)1 69 08 84 46
DSM/DRECAM/SPCSI   | email : cyrille.barreteau at cea.fr
Batiment 462       |
91191 Gif sur Yvette Cedex  FRANCE
           ~~~~~~~~~~~~~~~~~~~~~~~~
http://www-drecam.cea.fr/spcsi/index.php
http://www-drecam.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html
http://www-drecam.cea.fr/Phocea/Membres/Cours/index.php
==================================================================

On Jeu 26 janvier 2006 16:49, Konstantin Kudin a écrit :
>  Well, if the number of SCF iterations differ by so much, the
> possibility that it is some kind of a bug and not just pure bad luck is
> pretty high ...
>
>  Could you post a) the progress of the total energies toward
> convergence for both runs and b) the actual input file ?
>
>  Also, it'd be nice if you could test the CVS version and see if this
> behaviour is also there.
>
>  Kosgtya
>
>
> --- Cyrille Barreteau <cbarreteau at cea.fr> wrote:
>
>> Ok so there is nothing to worry about.
>> I was just a bit puzzled also by the fact that
>> it took 14 iterations to converge in serial and
>> 24 in parallel (for the wire).
>> But maybe it was just bad luck..
>>
>>   cyrille
>>
>>
>> --
>> ==================================================================
>> Cyrille Barreteau  | phone : +33 (0)1 69 08 29 51
>> CEA Saclay         | fax   : +33 (0)1 69 08 84 46
>> DSM/DRECAM/SPCSI   | email : cyrille.barreteau at cea.fr
>> Batiment 462       |
>> 91191 Gif sur Yvette Cedex  FRANCE
>>            ~~~~~~~~~~~~~~~~~~~~~~~~
>> http://www-drecam.cea.fr/spcsi/index.php
>> http://www-drecam.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html
>> http://www-drecam.cea.fr/Phocea/Membres/Cours/index.php
>> ==================================================================
>>
>> On Jeu 26 janvier 2006 14:42, Gerardo Ballabio a écrit :
>> > On 01/26/2006 02:07:42 PM, Cyrille Barreteau wrote:
>> >>   serial
>> >>      the Fermi energy is    12.4997 ev
>> >>
>> >> !    total energy              =   -61.13842278 ryd
>> >
>> >>      band energy sum           =     6.08329685 ryd
>> >
>> >>   cluster
>> >>      the Fermi energy is    12.4997 ev
>> >>
>> >> !    total energy              =   -61.13842278 ryd
>> >
>> >>      band energy sum           =     6.08329678 ryd
>> >
>> > I would not mind. It is quite normal for iterative methods to reach
>> > convergence through different paths as soon as anything changes.
>> > Between serial and parallel execution there are probably some
>> > operations that aren't performed in the same order, and as the
>> > numerical accuracy of computer numbers is finite, this can give
>> > slightly different results.
>> >
>> > It is also normal that the total energy converges to a better
>> > accuracy than the parts it is composed of. Thus if the convergence
>> > threshold is 1e-8, you'll get 8-digit accuracy on the total energy,
>> > but one or two less on other terms. It isn't a problem, but if you
>> > mind, try changing the threshold to 1e-10 or 1e-12, I'm sure the
>> > differences will go away (but it'll probably take a few more
>> > iterations to converge).
>> >
>> > Gerardo
>> >
>> > _______________________________________________
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>> >
>>
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