[Pw_forum] CO/Cu(100) phonon calculation problem.
Alcantara Ortigoza, Marisol
alcantar at phys.ksu.edu
Tue Aug 23 17:43:06 CEST 2005
Dear all,
I've been running a phonon calculation (54 modes). Everything was OK but
suddenly things went wrong at mode 22; it cannot converge. I do not what
happened, do I have to restart from the very beginning? Is everything
lost?
I'd appreciate your commments. Below I show the input and output files.
--------------------input---------------
Phonons of COCu atX
&inputph
tr2_ph=1.0d-16,
prefix = 'co_cu100'
epsil=.false.,
alpha_mix(1) = 0.1
amass(1)=63.546,
amass(2)=15.9994
amass(3)=12.0107
time_max= 85500
outdir='/home/ac/stolbov/scratch/tmpcoculdaphX/',
fildyn='co_cu100_.dynX'
/
0.5 0.0 0.0
---------------------output--------------------
Program PHONON v.2.1.3 starts ...
Today is 23Aug2005 at 2: 4:46
Parallel version (MPI)
Number of processors in use: 16
R & G space division: nprocp = 16
Ultrasoft (Vanderbilt) Pseudopotentials
Reading file co_cu100.save ...
read complete
Reading file co_cu100.save ...
read complete
Planes per process (thick) : nr3 =432 npp = 27 ncplane = 2916
Planes per process (smooth): nr3s=243 npps= 16 ncplanes= 1024
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 27 134 37464 16 45 7215 15 1329
2 27 134 37464 16 45 7221 15 1329
3 27 135 37487 16 45 7225 15 1329
4 27 134 37454 15 45 7229 15 1329
5 27 134 37468 15 45 7225 15 1329
6 27 134 37468 15 45 7225 14 1316
7 27 134 37464 15 45 7211 14 1316
8 27 134 37464 15 44 7202 15 1321
9 27 134 37464 15 44 7210 15 1317
10 27 134 37464 15 44 7190 14 1322
11 27 134 37464 15 45 7211 15 1321
12 27 134 37462 15 45 7215 14 1322
13 27 134 37462 15 45 7217 14 1322
14 27 134 37462 15 45 7215 14 1322
15 27 134 37462 15 45 7213 14 1320
16 27 134 37462 15 45 7229 15 1325
0 432 2145 599435 243 717 115453 233 21169
nbndx = 104 nbnd = 104 natomwfc = 100 npwx = 1013
nelec = 174.00 nkb = 214 ngl = 6742
starting from an old run
Doing now the calculation for q point nr 1
Restart from Iteration # 2 of Representation # 22
Phonons of COCu atX
crystal is
bravais-lattice index = 6
lattice parameter (a_0) = 6.7096 a.u.
unit-cell volume = 2416.4615 (a.u.)^3
number of atoms/cell = 18
number of atomic types = 3
kinetic-energy cut-off = 50.0000 Ry
charge density cut-off = 600.0000 Ry
convergence threshold = 1.0E-16
beta = 0.1000
number of iterations used = 4
celldm(1)= 6.70960 celldm(2)= 0.00000 celldm(3)= 8.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.0000 0.0000 )
a(3) = ( 0.0000 0.0000 8.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 1.0000 0.0000 )
b(3) = ( 0.0000 0.0000 0.1250 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 O 15.9994 tau( 1) = ( 0.00000 0.50000
2.33471 )
2 C 12.0107 tau( 2) = ( 0.00000 0.50000
2.01237 )
3 Cu 63.5460 tau( 3) = ( 0.00000 0.50000
1.49940 )
4 Cu 63.5460 tau( 4) = ( 0.50000 0.00000
1.48473 )
5 Cu 63.5460 tau( 5) = ( 0.50000 0.50000
0.99696 )
6 Cu 63.5460 tau( 6) = ( 0.00000 0.00000
0.99695 )
7 Cu 63.5460 tau( 7) = ( 0.00000 0.50000
0.49791 )
8 Cu 63.5460 tau( 8) = ( 0.50000 0.00000
0.49377 )
9 Cu 63.5460 tau( 9) = ( 0.00000 0.00000
0.00000 )
10 Cu 63.5460 tau(10) = ( 0.50000 0.50000
0.00000 )
11 Cu 63.5460 tau(11) = ( 0.50000 0.00000
-0.49377 )
12 Cu 63.5460 tau(12) = ( 0.00000 0.50000
-0.49791 )
13 Cu 63.5460 tau(13) = ( 0.00000 0.00000
-0.99695 )
14 Cu 63.5460 tau(14) = ( 0.50000 0.50000
-0.99696 )
15 Cu 63.5460 tau(15) = ( 0.50000 0.00000
-1.48473 )
16 Cu 63.5460 tau(16) = ( 0.00000 0.50000
-1.49940 )
17 C 12.0107 tau(17) = ( 0.00000 0.50000
-2.01237 )
18 O 15.9994 tau(18) = ( 0.00000 0.50000
-2.33471 )
Computing dynamical matrix for
q = ( 0.50000 0.00000 0.00000 )
9 Sym.Ops. (with q -> -q+G )
G cutoff = 684.2027 ( 37464 G-vectors) FFT grid: ( 54,
54,432)
G cutoff = 228.0676 ( 7215 G-vectors) smooth grid: ( 32,
32,243)
number of k points= 72 gaussian broad. (ryd)= 0.0147 ngauss
= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =
0.0200000
k( 2) = ( 0.5000000 0.0000000 0.0000000), wk =
0.0000000
k( 3) = ( 0.0000000 0.1000000 0.0000000), wk =
0.0400000
k( 4) = ( 0.5000000 0.1000000 0.0000000), wk =
0.0000000
k( 5) = ( 0.0000000 0.2000000 0.0000000), wk =
0.0400000
k( 6) = ( 0.5000000 0.2000000 0.0000000), wk =
0.0000000
k( 7) = ( 0.0000000 0.3000000 0.0000000), wk =
0.0400000
k( 8) = ( 0.5000000 0.3000000 0.0000000), wk =
0.0000000
k( 9) = ( 0.0000000 0.4000000 0.0000000), wk =
0.0400000
k( 10) = ( 0.5000000 0.4000000 0.0000000), wk =
0.0000000
k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk =
0.0200000
k( 12) = ( 0.5000000 -0.5000000 0.0000000), wk =
0.0000000
k( 13) = ( 0.1000000 0.1000000 0.0000000), wk =
0.0800000
k( 14) = ( 0.6000000 0.1000000 0.0000000), wk =
0.0000000
k( 15) = ( 0.1000000 0.2000000 0.0000000), wk =
0.0800000
k( 16) = ( 0.6000000 0.2000000 0.0000000), wk =
0.0000000
k( 17) = ( 0.1000000 0.3000000 0.0000000), wk =
0.0800000
k( 18) = ( 0.6000000 0.3000000 0.0000000), wk =
0.0000000
k( 19) = ( 0.1000000 0.4000000 0.0000000), wk =
0.0800000
k( 20) = ( 0.6000000 0.4000000 0.0000000), wk =
0.0000000
k( 21) = ( 0.1000000 -0.5000000 0.0000000), wk =
0.0400000
k( 22) = ( 0.6000000 -0.5000000 0.0000000), wk =
0.0000000
k( 23) = ( 0.2000000 0.2000000 0.0000000), wk =
0.0800000
k( 24) = ( 0.7000000 0.2000000 0.0000000), wk =
0.0000000
k( 25) = ( 0.2000000 0.3000000 0.0000000), wk =
0.0800000
k( 26) = ( 0.7000000 0.3000000 0.0000000), wk =
0.0000000
k( 27) = ( 0.2000000 0.4000000 0.0000000), wk =
0.0800000
k( 28) = ( 0.7000000 0.4000000 0.0000000), wk =
0.0000000
k( 29) = ( 0.2000000 -0.5000000 0.0000000), wk =
0.0400000
k( 30) = ( 0.7000000 -0.5000000 0.0000000), wk =
0.0000000
k( 31) = ( 0.3000000 0.3000000 0.0000000), wk =
0.0800000
k( 32) = ( 0.8000000 0.3000000 0.0000000), wk =
0.0000000
k( 33) = ( 0.3000000 0.4000000 0.0000000), wk =
0.0800000
k( 34) = ( 0.8000000 0.4000000 0.0000000), wk =
0.0000000
k( 35) = ( 0.3000000 -0.5000000 0.0000000), wk =
0.0400000
k( 36) = ( 0.8000000 -0.5000000 0.0000000), wk =
0.0000000
k( 37) = ( 0.4000000 0.4000000 0.0000000), wk =
0.0800000
k( 38) = ( 0.9000000 0.4000000 0.0000000), wk =
0.0000000
k( 39) = ( 0.4000000 -0.5000000 0.0000000), wk =
0.0400000
k( 40) = ( 0.9000000 -0.5000000 0.0000000), wk =
0.0000000
k( 41) = ( -0.5000000 -0.5000000 0.0000000), wk =
0.0200000
k( 42) = ( 0.0000000 -0.5000000 0.0000000), wk =
0.0000000
k( 43) = ( 0.1000000 0.0000000 0.0000000), wk =
0.0400000
k( 44) = ( 0.6000000 0.0000000 0.0000000), wk =
0.0000000
k( 45) = ( 0.2000000 0.0000000 0.0000000), wk =
0.0400000
k( 46) = ( 0.7000000 0.0000000 0.0000000), wk =
0.0000000
k( 47) = ( 0.3000000 0.0000000 0.0000000), wk =
0.0400000
k( 48) = ( 0.8000000 0.0000000 0.0000000), wk =
0.0000000
k( 49) = ( 0.4000000 0.0000000 0.0000000), wk =
0.0400000
k( 50) = ( 0.9000000 0.0000000 0.0000000), wk =
0.0000000
k( 51) = ( -0.5000000 0.0000000 0.0000000), wk =
0.0200000
k( 52) = ( 0.0000000 0.0000000 0.0000000), wk =
0.0000000
k( 53) = ( 0.2000000 0.1000000 0.0000000), wk =
0.0800000
k( 54) = ( 0.7000000 0.1000000 0.0000000), wk =
0.0000000
k( 55) = ( 0.3000000 0.1000000 0.0000000), wk =
0.0800000
k( 56) = ( 0.8000000 0.1000000 0.0000000), wk =
0.0000000
k( 57) = ( 0.4000000 0.1000000 0.0000000), wk =
0.0800000
k( 58) = ( 0.9000000 0.1000000 0.0000000), wk =
0.0000000
k( 59) = ( -0.5000000 0.1000000 0.0000000), wk =
0.0400000
k( 60) = ( 0.0000000 0.1000000 0.0000000), wk =
0.0000000
k( 61) = ( 0.3000000 0.2000000 0.0000000), wk =
0.0800000
k( 62) = ( 0.8000000 0.2000000 0.0000000), wk =
0.0000000
k( 63) = ( 0.4000000 0.2000000 0.0000000), wk =
0.0800000
k( 64) = ( 0.9000000 0.2000000 0.0000000), wk =
0.0000000
k( 65) = ( -0.5000000 0.2000000 0.0000000), wk =
0.0400000
k( 66) = ( 0.0000000 0.2000000 0.0000000), wk =
0.0000000
k( 67) = ( 0.4000000 0.3000000 0.0000000), wk =
0.0800000
k( 68) = ( 0.9000000 0.3000000 0.0000000), wk =
0.0000000
k( 69) = ( -0.5000000 0.3000000 0.0000000), wk =
0.0400000
k( 70) = ( 0.0000000 0.3000000 0.0000000), wk =
0.0000000
k( 71) = ( -0.5000000 0.4000000 0.0000000), wk =
0.0400000
k( 72) = ( 0.0000000 0.4000000 0.0000000), wk =
0.0000000
pseudo 1 is Cu (US) zval = 11.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 899 points
The pseudopotential has 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000
0.000
0.000
0.000
pseudo 2 is O (US) zval = 6.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1269 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000
0.000
0.000
0.000
pseudo 3 is C (US) zval = 4.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1425 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000
0.000
0.000
0.000
Atomic displacements:
There are 54 irreducible representations
Representation 1 1 modes - Done
Representation 2 1 modes - Done
Representation 3 1 modes - Done
Representation 4 1 modes - Done
Representation 5 1 modes - Done
Representation 6 1 modes - Done
Representation 7 1 modes - Done
Representation 8 1 modes - Done
Representation 9 1 modes - Done
Representation 10 1 modes - Done
Representation 11 1 modes - Done
Representation 12 1 modes - Done
Representation 13 1 modes - Done
Representation 14 1 modes - Done
Representation 15 1 modes - Done
Representation 16 1 modes - Done
Representation 17 1 modes - Done
Representation 18 1 modes - Done
Representation 19 1 modes - Done
Representation 20 1 modes - Done
Representation 21 1 modes - Done
Representation 22 1 modes - To be done
Representation 23 1 modes - To be done
Representation 24 1 modes - To be done
Representation 25 1 modes - To be done
Representation 26 1 modes - To be done
Representation 27 1 modes - To be done
Representation 28 1 modes - To be done
Representation 29 1 modes - To be done
Representation 30 1 modes - To be done
Representation 31 1 modes - To be done
Representation 32 1 modes - To be done
Representation 33 1 modes - To be done
Representation 34 1 modes - To be done
Representation 35 1 modes - To be done
Representation 36 1 modes - To be done
Representation 37 1 modes - To be done
Representation 38 1 modes - To be done
Representation 39 1 modes - To be done
Representation 40 1 modes - To be done
Representation 41 1 modes - To be done
Representation 42 1 modes - To be done
Representation 43 1 modes - To be done
Representation 44 1 modes - To be done
Representation 45 1 modes - To be done
Representation 46 1 modes - To be done
Representation 47 1 modes - To be done
Representation 48 1 modes - To be done
Representation 49 1 modes - To be done
Representation 50 1 modes - To be done
Representation 51 1 modes - To be done
Representation 52 1 modes - To be done
Representation 53 1 modes - To be done
Representation 54 1 modes - To be done
PHONON : 42.45s CPU time
Representation # 22 mode # 22
Self-consistent Calculation
iter # 2 total cpu time : 505.7 secs av.it.: 14.7
thresh= 0.151E-03 alpha_mix = 0.100 |ddv_scf|^2 = 0.437E-06
iter # 3 total cpu time : 986.8 secs av.it.: 15.7
thresh= 0.661E-04 alpha_mix = 0.100 |ddv_scf|^2 = 0.532E-07
kpoint 1 ibnd 87 linter: root not converged NaN
kpoint 2 ibnd 87 linter: root not converged NaN
kpoint 3 ibnd 88 linter: root not converged NaN
kpoint 4 ibnd 89 linter: root not converged NaN
kpoint 5 ibnd 90 linter: root not converged NaN
kpoint 6 ibnd 90 linter: root not converged NaN
kpoint 7 ibnd 87 linter: root not converged NaN
kpoint 8 ibnd 88 linter: root not converged NaN
kpoint 9 ibnd 89 linter: root not converged NaN
kpoint 10 ibnd 90 linter: root not converged NaN
kpoint 11 ibnd 90 linter: root not converged NaN
kpoint 12 ibnd 87 linter: root not converged NaN
kpoint 13 ibnd 89 linter: root not converged NaN
kpoint 14 ibnd 90 linter: root not converged NaN
kpoint 15 ibnd 90 linter: root not converged NaN
kpoint 16 ibnd 91 linter: root not converged NaN
kpoint 17 ibnd 90 linter: root not converged NaN
kpoint 18 ibnd 90 linter: root not converged NaN
kpoint 19 ibnd 93 linter: root not converged NaN
kpoint 20 ibnd 95 linter: root not converged NaN
kpoint 21 ibnd 95 linter: root not converged NaN
kpoint 22 ibnd 87 linter: root not converged NaN
kpoint 23 ibnd 88 linter: root not converged NaN
kpoint 24 ibnd 89 linter: root not converged NaN
kpoint 25 ibnd 90 linter: root not converged NaN
kpoint 26 ibnd 90 linter: root not converged NaN
kpoint 27 ibnd 88 linter: root not converged NaN
kpoint 28 ibnd 89 linter: root not converged NaN
kpoint 29 ibnd 90 linter: root not converged NaN
kpoint 30 ibnd 90 linter: root not converged NaN
kpoint 31 ibnd 89 linter: root not converged NaN
kpoint 32 ibnd 90 linter: root not converged NaN
kpoint 33 ibnd 90 linter: root not converged NaN
kpoint 34 ibnd 90 linter: root not converged NaN
kpoint 35 ibnd 90 linter: root not converged NaN
kpoint 36 ibnd 95 linter: root not converged NaN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from broyden : error # 1
factorization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
------------------------------------------------------------------------
---------------
More information about the users
mailing list