[Pw_forum] complex band calculation
ambavale sagar
sagarambavale at yahoo.co.in
Fri Mar 7 07:14:37 CET 2008
Dear Alexander and Andrea sir,
Thank you very much to both of you.
i changed respective variables but it still stops at same point. so now it is problem with my pc only which have just 512 MB RAM.
still one more doubt is there. that is running example 03 of espresso 3.2.3 doesnt give complete output with all force calculations. it stops there also in a midway. giannozi sir told it is not the problem related to less memory as that example 03 requires very less memory. i m sending output of example 03--- al001.rx.out one more time.
=======================================================================================================
Program PWSCF v.3.2.3 starts ...
Today is 1Mar2008 at 10:35:46
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) = 5.3033 a.u.
unit-cell volume = 1193.2421 (a.u.)^3
number of atoms/cell = 7
number of atomic types = 1
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
nstep = 50
celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000
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 8.000000 )
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 0.125000 )
PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0
(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000)
atomic species valence mass pseudopotential
Al 3.00 1.00000 Al( 1.00)
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 )
2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 )
3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 )
4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 )
6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 )
7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 )
number of k points= 3 gaussian broad. (Ry)= 0.0500 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000
k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000
k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000
G cutoff = 34.1959 ( 6689 G-vectors) FFT grid: ( 12, 12, 96)
nbndx = 60 nbnd = 15 natomwfc = 63 npwx = 860
nelec = 21.00 nkb = 28 ngl = 351
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000275
starting charge 20.98560, renormalised to 21.00000
negative rho (up, down): 0.276E-03 0.000E+00
Starting wfc are atomic
total cpu time spent up to now is 0.93 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.186E-03 0.000E+00
total cpu time spent up to now is 1.42 secs
total energy = -28.81800044 Ry
Harris-Foulkes estimate = -29.29242665 Ry
estimated scf accuracy < 0.99707290 Ry
iteration # 2 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.75E-03, avg # of iterations = 4.3
total cpu time spent up to now is 2.22 secs
total energy = -27.55975725 Ry
Harris-Foulkes estimate = -30.64244044 Ry
estimated scf accuracy < 42.47180210 Ry
iteration # 3 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.75E-03, avg # of iterations = 3.7
total cpu time spent up to now is 2.95 secs
total energy = -29.21236680 Ry
Harris-Foulkes estimate = -29.23827251 Ry
estimated scf accuracy < 0.25038981 Ry
iteration # 4 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.19E-03, avg # of iterations = 2.3
total cpu time spent up to now is 3.44 secs
total energy = -29.21649581 Ry
Harris-Foulkes estimate = -29.22410750 Ry
estimated scf accuracy < 0.04585932 Ry
iteration # 5 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.18E-04, avg # of iterations = 2.7
total cpu time spent up to now is 3.91 secs
total energy = -29.21973500 Ry
Harris-Foulkes estimate = -29.22006263 Ry
estimated scf accuracy < 0.00336979 Ry
iteration # 6 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.60E-05, avg # of iterations = 4.7
total cpu time spent up to now is 4.53 secs
total energy = -29.21993710 Ry
Harris-Foulkes estimate = -29.21994846 Ry
estimated scf accuracy < 0.00071042 Ry
iteration # 7 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.38E-06, avg # of iterations = 3.0
total cpu time spent up to now is 5.01 secs
total energy = -29.21995305 Ry
Harris-Foulkes estimate = -29.21996870 Ry
estimated scf accuracy < 0.00004258 Ry
iteration # 8 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.7
total cpu time spent up to now is 5.56 secs
total energy = -29.21995565 Ry
Harris-Foulkes estimate = -29.21996337 Ry
estimated scf accuracy < 0.00004475 Ry
iteration # 9 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.3
total cpu time spent up to now is 6.03 secs
total energy = -29.21995946 Ry
Harris-Foulkes estimate = -29.21996144 Ry
estimated scf accuracy < 0.00000791 Ry
iteration # 10 ecut= 12.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.77E-08, avg # of iterations = 1.7
total cpu time spent up to now is 6.48 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
-7.0790 -6.5548 -5.7171 -4.5664 -3.1473 -1.4539 0.5128 1.7883
4.3696 5.5244 5.9957 6.2180 6.7549 7.2249 7.4957
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
-4.7555 -4.2388 -3.4158 -2.2857 -0.8948 -0.2551 0.2241 0.8003
1.0426 2.1352 2.7199 3.5255 3.8932 5.1676 6.5171
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
-2.4879 -1.9828 -1.1748 -0.0657 1.2960 1.3317 1.7996 2.5507
2.7201 2.8085 3.4483 3.5987 4.1264 4.9118 4.9355
the Fermi energy is 3.4731 ev
! total energy = -29.21996018 Ry
Harris-Foulkes estimate = -29.21996051 Ry
estimated scf accuracy < 0.00000043 Ry
The total energy is the sum of the following terms:
one-electron contribution = -182.00588641 Ry
hartree contribution = 97.74163219 Ry
xc contribution = -11.20672435 Ry
ewald contribution = 66.25386160 Ry
smearing contrib. (-TS) = -0.00284321 Ry
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.01010485
atom 2 type 1 force = 0.00000000 0.00000000 -0.00112292
atom 3 type 1
======================================================================================================
thus it does not calculate all components.
i am us
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