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quantum-espresso/PHonon/examples/example08/reference/c.phX.out

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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:43:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
/home/pietro/espresso-svn/tempdir/carbon.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 115 40 15 1641 351 82
Max 117 41 16 1642 354 83
Sum 463 163 61 6567 1411 331
Check: negative/imaginary core charge= -0.000005 0.000000
Calculation of q = 1.0000000 0.0000000 0.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 115 40 21 1641 351 132
Max 117 41 22 1642 354 135
Sum 463 163 85 6567 1411 531
Title:
phonons of C at X
bravais-lattice index = 2
lattice parameter (alat) = 6.6800 a.u.
unit-cell volume = 74.5194 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.680000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for C read from file:
./C.pz-kjpaw.UPF
MD5 check sum: 414e6e825ae75add557e798061b49a04
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.01070 C( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000
k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000
k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000
k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000
k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000
k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000
k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000
k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000
k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000
k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000
k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000
k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000
k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000
k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000
k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000
k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000
k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000
k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000
k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000
k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000
k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000
k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000
k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000
k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000
k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000
k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000
k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000
k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000
k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000
Dense grid: 6567 G-vectors FFT dimensions: ( 32, 32, 32)
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.77Mb
Estimated total allocated dynamical RAM > 3.06Mb
Check: negative/imaginary core charge= -0.000005 0.000000
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/carbon.save/charge-density.dat
Starting wfc are 8 atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.7
total cpu time spent up to now is 0.4 secs
End of band structure calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.6538 11.2130 13.0027 13.0027
k = 0.8750 0.1250 0.1250 ( 178 PWs) bands (ev):
-0.9281 2.9486 6.1002 7.5711
k =-0.3750 0.3750-0.1250 ( 173 PWs) bands (ev):
-5.3443 5.7928 9.2182 11.8188
k = 0.6250 0.3750-0.1250 ( 175 PWs) bands (ev):
-3.1174 3.6701 7.2810 9.4825
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
-2.1992 0.8512 9.4650 10.0574
k = 1.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
-2.1992 0.8512 9.4650 10.0574
k = 0.1250-0.1250 0.3750 ( 172 PWs) bands (ev):
-6.4897 8.5250 10.7067 11.6521
k = 1.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-0.1270 2.3914 5.0210 7.1187
k =-0.1250 0.6250 0.1250 ( 180 PWs) bands (ev):
-4.2071 6.0838 8.3417 8.6814
k = 0.8750 0.6250 0.1250 ( 180 PWs) bands (ev):
-0.1270 2.3914 5.0210 7.1187
k = 0.6250-0.1250 0.8750 ( 180 PWs) bands (ev):
-0.1270 2.3914 5.0210 7.1187
k = 1.6250-0.1250 0.8750 ( 180 PWs) bands (ev):
-0.1270 2.3914 5.0210 7.1187
k = 0.3750 0.1250 0.6250 ( 175 PWs) bands (ev):
-3.1174 3.6701 7.2810 9.4825
k = 1.3750 0.1250 0.6250 ( 178 PWs) bands (ev):
-1.1767 1.8657 5.7621 9.3468
k =-0.1250-0.8750 0.1250 ( 178 PWs) bands (ev):
-0.9281 2.9486 6.1002 7.5711
k = 0.8750-0.8750 0.1250 ( 178 PWs) bands (ev):
-0.9281 2.9486 6.1002 7.5711
k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev):
-4.2308 2.7971 11.0868 11.0868
k = 0.6250 0.3750 0.3750 ( 172 PWs) bands (ev):
-2.1992 0.8512 9.4650 10.0574
k = 0.3750-0.3750 1.1250 ( 178 PWs) bands (ev):
-1.1767 1.8657 5.7621 9.3468
k = 1.3750-0.3750 1.1250 ( 175 PWs) bands (ev):
-3.1174 3.6701 7.2810 9.4825
k =-0.1250-0.3750 0.3750 ( 173 PWs) bands (ev):
-5.3443 5.7928 9.2182 11.8188
k = 0.8750-0.3750 0.3750 ( 178 PWs) bands (ev):
-1.1767 1.8657 5.7621 9.3468
k = 0.6250 0.3750-0.3750 ( 172 PWs) bands (ev):
-2.1992 0.8512 9.4650 10.0574
k = 1.6250 0.3750-0.3750 ( 177 PWs) bands (ev):
-4.2308 2.7971 11.0868 11.0868
k = 0.3750 0.1250-0.1250 ( 172 PWs) bands (ev):
-6.4897 8.5250 10.7067 11.6521
k = 1.3750 0.1250-0.1250 ( 180 PWs) bands (ev):
-4.2071 6.0838 8.3417 8.6814
k = 0.6250 0.1250-0.1250 ( 180 PWs) bands (ev):
-4.2071 6.0838 8.3417 8.6814
k = 1.6250 0.1250-0.1250 ( 172 PWs) bands (ev):
-6.4897 8.5250 10.7067 11.6521
k =-0.1250 0.8750 0.6250 ( 180 PWs) bands (ev):
-0.1270 2.3914 5.0210 7.1187
k = 0.8750 0.8750 0.6250 ( 172 PWs) bands (ev):
-6.4897 8.5250 10.7067 11.6521
k = 0.8750 0.6250-0.1250 ( 180 PWs) bands (ev):
-0.1270 2.3914 5.0210 7.1187
k = 1.8750 0.6250-0.1250 ( 180 PWs) bands (ev):
-4.2071 6.0838 8.3417 8.6814
k = 0.1250 0.6250 0.3750 ( 175 PWs) bands (ev):
-3.1174 3.6701 7.2810 9.4825
k = 1.1250 0.6250 0.3750 ( 175 PWs) bands (ev):
-3.1174 3.6701 7.2810 9.4825
k = 0.6250 0.3750 0.1250 ( 175 PWs) bands (ev):
-3.1174 3.6701 7.2810 9.4825
k = 1.6250 0.3750 0.1250 ( 173 PWs) bands (ev):
-5.3443 5.7928 9.2182 11.8188
k =-0.8750 0.1250-0.1250 ( 178 PWs) bands (ev):
-0.9281 2.9486 6.1002 7.5711
k = 0.1250 0.1250-0.1250 ( 172 PWs) bands (ev):
-7.6538 11.2130 13.0027 13.0027
k = 1.1250 0.3750-0.3750 ( 178 PWs) bands (ev):
-1.1767 1.8657 5.7621 9.3468
k = 2.1250 0.3750-0.3750 ( 173 PWs) bands (ev):
-5.3443 5.7928 9.2182 11.8188
highest occupied level (ev): 13.0027
Writing output data file carbon.save
phonons of C at X
bravais-lattice index = 2
lattice parameter (alat) = 6.6800 a.u.
unit-cell volume = 74.5194 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 27.0000 Ry
charge density cut-off = 300.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.68000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 1.0000000 0.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 339.0896 ( 1642 G-vectors) FFT grid: ( 32, 32, 32)
G cutoff = 122.0722 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000
k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000
k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000
k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000
k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000
k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000
k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000
k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000
k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000
k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000
k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000
k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000
k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000
k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000
k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000
k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000
k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000
k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000
k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000
k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000
k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000
k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000
k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000
k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000
k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000
k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000
k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000
k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000
k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000
PseudoPot. # 1 for C read from file:
./C.pz-kjpaw.UPF
MD5 check sum: 414e6e825ae75add557e798061b49a04
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
Atomic displacements:
There are 3 irreducible representations
Representation 1 2 modes - To be done
Representation 2 2 modes - To be done
Representation 3 2 modes - To be done
Alpha used in Ewald sum = 2.8000
PHONON : 1.12s CPU 1.43s WALL
Representation # 1 modes # 1 2
Self-consistent Calculation
iter # 1 total cpu time : 1.8 secs av.it.: 6.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.331E-08
iter # 2 total cpu time : 2.1 secs av.it.: 11.2
thresh= 1.825E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.995E-09
iter # 3 total cpu time : 2.4 secs av.it.: 11.0
thresh= 5.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.689E-10
iter # 4 total cpu time : 2.8 secs av.it.: 10.2
thresh= 1.640E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.900E-13
iter # 5 total cpu time : 3.1 secs av.it.: 11.5
thresh= 6.245E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.037E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 3.4 secs av.it.: 7.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.887E-06
iter # 2 total cpu time : 3.7 secs av.it.: 11.3
thresh= 1.699E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.048E-08
iter # 3 total cpu time : 4.0 secs av.it.: 11.0
thresh= 2.459E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-10
iter # 4 total cpu time : 4.4 secs av.it.: 10.9
thresh= 2.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.209E-11
iter # 5 total cpu time : 4.6 secs av.it.: 9.1
thresh= 7.217E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.822E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 4.9 secs av.it.: 7.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.552E-05
iter # 2 total cpu time : 5.3 secs av.it.: 11.1
thresh= 3.940E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.905E-06
iter # 3 total cpu time : 5.6 secs av.it.: 10.5
thresh= 3.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.810E-08
iter # 4 total cpu time : 6.1 secs av.it.: 10.5
thresh= 1.952E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.355E-10
iter # 5 total cpu time : 6.4 secs av.it.: 10.2
thresh= 2.087E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.463E-11
iter # 6 total cpu time : 6.7 secs av.it.: 9.8
thresh= 4.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.768E-14
iter # 7 total cpu time : 7.1 secs av.it.: 10.4
thresh= 3.125E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.784E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 1.000000000 0.000000000 0.000000000
2 0.000000000 0.000000000 1.000000000
3 0.000000000 1.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 23.718499 [THz] = 791.163955 [cm-1]
freq ( 2) = 23.718499 [THz] = 791.163955 [cm-1]
freq ( 3) = 31.976134 [THz] = 1066.609020 [cm-1]
freq ( 4) = 31.976134 [THz] = 1066.609020 [cm-1]
freq ( 5) = 36.055300 [THz] = 1202.675339 [cm-1]
freq ( 6) = 36.055300 [THz] = 1202.675339 [cm-1]
**************************************************************************
init_run : 0.11s CPU 0.16s WALL ( 1 calls)
electrons : 0.19s CPU 0.27s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.19s CPU 0.27s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.00s WALL ( 2 calls)
newd : 0.00s CPU 0.01s WALL ( 2 calls)
PAW_pot : 0.02s CPU 0.04s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 520 calls)
cegterg : 0.17s CPU 0.23s WALL ( 40 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.34s CPU 1.95s WALL ( 8641 calls)
s_psi : 0.18s CPU 0.24s WALL ( 17414 calls)
g_psi : 0.00s CPU 0.00s WALL ( 468 calls)
cdiaghg : 0.04s CPU 0.06s WALL ( 508 calls)
Called by h_psi:
h_psi:pot : 1.33s CPU 1.94s WALL ( 8641 calls)
h_psi:calbec : 0.13s CPU 0.23s WALL ( 8641 calls)
vloc_psi : 1.06s CPU 1.55s WALL ( 8641 calls)
add_vuspsi : 0.12s CPU 0.13s WALL ( 8641 calls)
General routines
calbec : 0.31s CPU 0.48s WALL ( 18974 calls)
fft : 0.06s CPU 0.15s WALL ( 341 calls)
ffts : 0.01s CPU 0.01s WALL ( 220 calls)
fftw : 0.94s CPU 1.42s WALL ( 72498 calls)
interpolate : 0.02s CPU 0.04s WALL ( 76 calls)
davcio : 0.03s CPU 0.04s WALL ( 3040 calls)
Parallel routines
fft_scatter : 0.50s CPU 0.87s WALL ( 73059 calls)
PHONON : 5.17s CPU 7.09s WALL
INITIALIZATION:
phq_setup : 0.01s CPU 0.01s WALL ( 1 calls)
phq_init : 0.31s CPU 0.41s WALL ( 1 calls)
phq_init : 0.31s CPU 0.41s WALL ( 1 calls)
set_drhoc : 0.14s CPU 0.14s WALL ( 3 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
init_us_1 : 0.14s CPU 0.17s WALL ( 2 calls)
newd : 0.00s CPU 0.01s WALL ( 2 calls)
dvanqq : 0.04s CPU 0.05s WALL ( 1 calls)
drho : 0.04s CPU 0.07s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.11s CPU 0.15s WALL ( 1 calls)
phqscf : 4.05s CPU 5.64s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.02s WALL ( 1 calls)
phqscf : 4.05s CPU 5.64s WALL ( 1 calls)
solve_linter : 4.04s CPU 5.61s WALL ( 3 calls)
drhodv : 0.01s CPU 0.02s WALL ( 3 calls)
dynmat0 : 0.11s CPU 0.15s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.09s CPU 0.10s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 4.05s CPU 5.64s WALL ( 1 calls)
solve_linter : 4.04s CPU 5.61s WALL ( 3 calls)
solve_linter : 4.04s CPU 5.61s WALL ( 3 calls)
dvqpsi_us : 0.04s CPU 0.05s WALL ( 120 calls)
ortho : 0.05s CPU 0.04s WALL ( 680 calls)
cgsolve : 1.84s CPU 2.65s WALL ( 680 calls)
incdrhoscf : 0.07s CPU 0.14s WALL ( 680 calls)
addusddens : 0.09s CPU 0.16s WALL ( 20 calls)
vpsifft : 0.08s CPU 0.09s WALL ( 560 calls)
dv_of_drho : 0.02s CPU 0.05s WALL ( 34 calls)
mix_pot : 0.03s CPU 0.04s WALL ( 17 calls)
psymdvscf : 0.97s CPU 1.16s WALL ( 17 calls)
newdq : 0.12s CPU 0.15s WALL ( 17 calls)
adddvscf : 0.01s CPU 0.01s WALL ( 560 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
dvqpsi_us : 0.04s CPU 0.05s WALL ( 120 calls)
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 120 calls)
cgsolve : 1.84s CPU 2.65s WALL ( 680 calls)
ch_psi : 1.70s CPU 2.47s WALL ( 8093 calls)
ch_psi : 1.70s CPU 2.47s WALL ( 8093 calls)
h_psi : 1.34s CPU 1.95s WALL ( 8641 calls)
last : 0.33s CPU 0.49s WALL ( 8093 calls)
h_psi : 1.34s CPU 1.95s WALL ( 8641 calls)
add_vuspsi : 0.12s CPU 0.13s WALL ( 8641 calls)
incdrhoscf : 0.07s CPU 0.14s WALL ( 680 calls)
addusdbec : 0.03s CPU 0.03s WALL ( 800 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
General routines
calbec : 0.31s CPU 0.48s WALL ( 18974 calls)
fft : 0.06s CPU 0.15s WALL ( 341 calls)
ffts : 0.01s CPU 0.01s WALL ( 220 calls)
fftw : 0.94s CPU 1.42s WALL ( 72498 calls)
davcio : 0.03s CPU 0.04s WALL ( 3040 calls)
write_rec : 0.02s CPU 0.04s WALL ( 20 calls)
PHONON : 5.17s CPU 7.09s WALL
This run was terminated on: 13:43:44 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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