Program PHONON v.4.1.3 starts ...
Today is 29Sep2010 at 16:54:14
Parallel version (MPI)
Number of processors in use: 8
R & G space division: proc/pool = 8
Ultrasoft (Vanderbilt) Pseudopotentials
Planes per process (thick) : nr3 =108 npp = 14 ncplane = 729
Planes per process (smooth): nr3s= 72 npps= 9 ncplanes= 324
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 14 55 3833 9 22 960 8 196
2 14 55 3839 9 21 953 8 196
3 14 54 3830 9 21 953 7 189
4 14 55 3843 9 21 951 7 189
5 13 55 3831 9 21 957 7 189
6 13 55 3837 9 21 961 7 191
7 13 55 3837 9 21 967 9 195
8 13 55 3837 9 21 959 8 194
tot 108 439 30687 72 169 7661 61 1539
negative rho (up, down): 0.314E-03 0.000E+00
bravais-lattice index = 4
lattice parameter (a_0) = 4.6257 a.u.
unit-cell volume = 350.1730 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 300.0000 Ry
convergence threshold = 1.0E-20
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 4.62569 celldm(2)= 0.00000 celldm(3)= 4.08528
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) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 4.0853 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.2448 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 C 12.0107 tau( 1) = ( 0.00000 0.57735 2.04264 )
2 C 12.0107 tau( 2) = ( 0.50000 0.28868 2.04264 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
25 Sym.Ops. (with q -> -q+G )
G cutoff = 162.5978 ( 3833 G-vectors) FFT grid: ( 27, 27,108)
G cutoff = 65.0391 ( 960 G-vectors) smooth grid: ( 18, 18, 72)
number of k points= 19
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0833333
k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333
k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0833333
k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333
k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0833333
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667
k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0833333
k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.1666667
k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.1666667
k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.1666667
k( 12) = ( 0.0833333 0.5292377 0.0000000), wk = 0.1666667
k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0833333
k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.1666667
k( 15) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1666667
k( 16) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0833333
k( 17) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0833333
k( 18) = ( 0.2500000 0.5292377 0.0000000), wk = 0.1666667
k( 19) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778
PseudoPot. # 1 for C read from file C.pz-van_ak.UPF
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 721 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
Atomic displacements:
There are 4 irreducible representations
Representation 1 2 modes -E_2g To be done
Representation 2 1 modes -A_2u To be done
Representation 3 2 modes -E_1u To be done
Representation 4 1 modes -B_2g To be done
PHONON : 1.93s CPU time, 2.11s wall time
Alpha used in Ewald sum = 2.8000
Representation # 1 modes # 1 2
Self-consistent Calculation
iter # 1 total cpu time : 2.8 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-02
iter # 2 total cpu time : 3.8 secs av.it.: 9.5
thresh= 0.405E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.225E+01
iter # 3 total cpu time : 4.7 secs av.it.: 8.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-04
iter # 4 total cpu time : 5.6 secs av.it.: 6.2
thresh= 0.614E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.308E-07
iter # 5 total cpu time : 6.4 secs av.it.: 6.2
thresh= 0.175E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-08
iter # 6 total cpu time : 7.2 secs av.it.: 6.4
thresh= 0.385E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.786E-12
iter # 7 total cpu time : 8.0 secs av.it.: 6.3
thresh= 0.886E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-12
iter # 8 total cpu time : 8.9 secs av.it.: 6.5
thresh= 0.338E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.331E-15
iter # 9 total cpu time : 9.7 secs av.it.: 6.7
thresh= 0.182E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-17
iter # 10 total cpu time : 10.6 secs av.it.: 7.3
thresh= 0.118E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.246E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 11.1 secs av.it.: 5.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.730E-04
iter # 2 total cpu time : 11.6 secs av.it.: 7.5
thresh= 0.854E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.588E-04
iter # 3 total cpu time : 12.1 secs av.it.: 7.2
thresh= 0.767E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-07
iter # 4 total cpu time : 12.6 secs av.it.: 6.7
thresh= 0.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-09
iter # 5 total cpu time : 13.1 secs av.it.: 6.6
thresh= 0.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10
iter # 6 total cpu time : 13.5 secs av.it.: 6.9
thresh= 0.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-13
iter # 7 total cpu time : 14.0 secs av.it.: 6.8
thresh= 0.118E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.605E-16
iter # 8 total cpu time : 14.5 secs av.it.: 6.8
thresh= 0.778E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-19
iter # 9 total cpu time : 14.9 secs av.it.: 7.2
thresh= 0.105E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 4 5
Self-consistent Calculation
iter # 1 total cpu time : 15.7 secs av.it.: 5.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E-06
iter # 2 total cpu time : 16.7 secs av.it.: 8.9
thresh= 0.415E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-07
iter # 3 total cpu time : 17.6 secs av.it.: 7.5
thresh= 0.116E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.351E-10
iter # 4 total cpu time : 18.6 secs av.it.: 8.9
thresh= 0.592E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.937E-14
iter # 5 total cpu time : 19.5 secs av.it.: 8.8
thresh= 0.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.886E-16
iter # 6 total cpu time : 20.5 secs av.it.: 8.3
thresh= 0.941E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.267E-18
iter # 7 total cpu time : 21.5 secs av.it.: 9.6
thresh= 0.517E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.720E-22
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 21.9 secs av.it.: 4.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.716E-06
iter # 2 total cpu time : 22.4 secs av.it.: 6.8
thresh= 0.846E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.575E-07
iter # 3 total cpu time : 22.8 secs av.it.: 6.1
thresh= 0.240E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.518E-10
iter # 4 total cpu time : 23.3 secs av.it.: 7.5
thresh= 0.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.787E-14
iter # 5 total cpu time : 23.8 secs av.it.: 7.1
thresh= 0.887E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.480E-15
iter # 6 total cpu time : 24.3 secs av.it.: 6.5
thresh= 0.219E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.251E-18
iter # 7 total cpu time : 24.8 secs av.it.: 6.5
thresh= 0.501E-10 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-21
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -149.592762 [THz] = -4989.910586 [cm-1]
omega( 2) = -149.592762 [THz] = -4989.910586 [cm-1]
omega( 3) = -0.450825 [THz] = -15.038012 [cm-1]
omega( 4) = -0.450825 [THz] = -15.038012 [cm-1]
omega( 5) = 0.696861 [THz] = 23.244951 [cm-1]
omega( 6) = 26.785558 [THz] = 893.475994 [cm-1]
**************************************************************************
Mode symmetry, D_6h(6/mmm) point group:
omega( 1 - 2) = -4989.9 [cm-1] --> E_2g R
omega( 3 - 4) = -15.0 [cm-1] --> E_1u I
omega( 5 - 5) = 23.2 [cm-1] --> A_2u I
omega( 6 - 6) = 893.5 [cm-1] --> B_2g
**************************************************************************
PWSCF : 23.14s CPU
Called by init_run:
Called by electrons:
v_of_rho : 0.00s CPU
newd : 0.01s CPU
Called by c_bands:
init_us_2 : 0.05s CPU ( 760 calls, 0.000 s avg)
Called by *egterg:
s_psi : 0.26s CPU ( 18064 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.15s CPU ( 8557 calls, 0.000 s avg)
General routines
calbec : 0.67s CPU ( 19774 calls, 0.000 s avg)
cft3s : 13.07s CPU ( 73908 calls, 0.000 s avg)
interpolate : 0.00s CPU
davcio : 0.10s CPU ( 3874 calls, 0.000 s avg)
Parallel routines
fft_scatter : 2.87s CPU ( 73908 calls, 0.000 s avg)
PHONON : 24.77s CPU time, 27.24s wall time
INITIALIZATION:
phq_setup : 0.00s CPU
phq_init : 0.29s CPU
phq_init : 0.29s CPU
init_vloc : 0.01s CPU
init_us_1 : 0.02s CPU
newd : 0.01s CPU
dvanqq : 0.06s CPU
drho : 0.18s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.02s CPU
phqscf : 22.83s CPU
dynmatrix : 0.00s CPU
phqscf : 22.83s CPU
solve_linter : 22.77s CPU ( 4 calls, 5.693 s avg)
drhodv : 0.03s CPU ( 4 calls, 0.008 s avg)
dynmat0 : 0.02s CPU
dynmat_us : 0.01s CPU
d2ionq : 0.00s CPU
dynmat_us : 0.01s CPU
addusdynmat : 0.00s CPU
phqscf : 22.83s CPU
solve_linter : 22.77s CPU ( 4 calls, 5.693 s avg)
solve_linter : 22.77s CPU ( 4 calls, 5.693 s avg)
dvqpsi_us : 0.24s CPU ( 114 calls, 0.002 s avg)
ortho : 0.14s CPU ( 950 calls, 0.000 s avg)
cgsolve : 12.47s CPU ( 950 calls, 0.013 s avg)
incdrhoscf : 1.55s CPU ( 950 calls, 0.002 s avg)
addusddens : 0.45s CPU ( 37 calls, 0.012 s avg)
vpsifft : 1.17s CPU ( 836 calls, 0.001 s avg)
dv_of_drho : 0.24s CPU ( 50 calls, 0.005 s avg)
mix_pot : 0.16s CPU ( 33 calls, 0.005 s avg)
psymdvscf : 5.52s CPU ( 33 calls, 0.167 s avg)
newdq : 0.52s CPU ( 33 calls, 0.016 s avg)
adddvscf : 0.03s CPU ( 836 calls, 0.000 s avg)
drhodvus : 0.00s CPU ( 4 calls, 0.000 s avg)
dvqpsi_us : 0.24s CPU ( 114 calls, 0.002 s avg)
dvqpsi_us_on : 0.04s CPU ( 114 calls, 0.000 s avg)
cgsolve : 12.47s CPU ( 950 calls, 0.013 s avg)
ch_psi : 12.03s CPU ( 8557 calls, 0.001 s avg)
ch_psi : 12.03s CPU ( 8557 calls, 0.001 s avg)
h_psiq : 11.34s CPU ( 8557 calls, 0.001 s avg)
last : 0.64s CPU ( 8557 calls, 0.000 s avg)
h_psiq : 11.34s CPU ( 8557 calls, 0.001 s avg)
firstfft : 5.58s CPU ( 28778 calls, 0.000 s avg)
secondfft : 4.84s CPU ( 28778 calls, 0.000 s avg)
add_vuspsi : 0.15s CPU ( 8557 calls, 0.000 s avg)
incdrhoscf : 1.55s CPU ( 950 calls, 0.002 s avg)
addusdbec : 0.07s CPU ( 1064 calls, 0.000 s avg)
drhodvus : 0.00s CPU ( 4 calls, 0.000 s avg)
General routines
calbec : 0.67s CPU ( 19774 calls, 0.000 s avg)
cft3s : 13.07s CPU ( 73908 calls, 0.000 s avg)
cinterpolate : 0.16s CPU ( 106 calls, 0.001 s avg)
davcio : 0.10s CPU ( 3874 calls, 0.000 s avg)
write_rec : 0.10s CPU ( 37 calls, 0.003 s avg)
Application 2597188 resources: utime 0, stime 0