[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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