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quantum-espresso/PHonon/examples/example06/reference/pt.ph.out

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Program PHONON v.6.5 starts on 19Mar2020 at 21:11:48
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Reading xml data from directory:
/home/giannozz/q-e-mio/tempdir/platinum.save/
Message from routine qexsd_readschema :
input info not found or not readable in xml file
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 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 118 55 18 1712 556 102
Max 119 56 19 1715 558 104
Sum 475 223 73 6855 2229 411
Check: negative core charge= -0.000004
Reading collected, re-writing distributed wavefunctions
Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
( 8 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.250000000 0.250000000 -0.250000000
3 0.500000000 -0.500000000 0.500000000
4 0.000000000 0.500000000 0.000000000
5 0.750000000 -0.250000000 0.750000000
6 0.500000000 0.000000000 0.500000000
7 0.000000000 -1.000000000 0.000000000
8 -0.500000000 -1.000000000 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
PseudoPot. # 1 for Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, O_h (m-3m) point group:
Atomic displacements:
There are 1 irreducible representations
Representation 1 3 modes -T_1u G_15 G_4- To be done
Alpha used in Ewald sum = 2.6000
PHONON : 0.56s CPU 0.57s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 4.1359E-25 -7.8366E-38
Pert. # 2: Fermi energy shift (Ry) = 3.1019E-25 -1.2539E-37
Pert. # 3: Fermi energy shift (Ry) = -4.1359E-25 -1.9592E-37
iter # 1 total cpu time : 0.8 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.745E-07
Pert. # 1: Fermi energy shift (Ry) = -6.8932E-25 7.3468E-40
Pert. # 2: Fermi energy shift (Ry) = -2.4126E-25 3.6734E-40
Pert. # 3: Fermi energy shift (Ry) = -3.7912E-25 -2.7551E-39
iter # 2 total cpu time : 1.1 secs av.it.: 12.3
thresh= 7.580E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.682E-08
Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 7.3468E-40
Pert. # 2: Fermi energy shift (Ry) = 5.1699E-25 6.1224E-40
Pert. # 3: Fermi energy shift (Ry) = -6.8932E-25 1.1632E-39
iter # 3 total cpu time : 1.3 secs av.it.: 11.3
thresh= 1.297E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.466E-10
Pert. # 1: Fermi energy shift (Ry) = 4.1359E-25 -3.6734E-40
Pert. # 2: Fermi energy shift (Ry) = -3.7912E-25 9.1835E-41
Pert. # 3: Fermi energy shift (Ry) = -4.4806E-25 1.4541E-40
iter # 4 total cpu time : 1.6 secs av.it.: 10.2
thresh= 2.543E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.836E-13
Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 -1.5306E-40
Pert. # 2: Fermi energy shift (Ry) = 3.1019E-25 -3.0612E-40
Pert. # 3: Fermi energy shift (Ry) = 5.1699E-25 0.0000E+00
iter # 5 total cpu time : 1.8 secs av.it.: 11.5
thresh= 4.285E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.768E-15
Pert. # 1: Fermi energy shift (Ry) = 6.8932E-25 -1.5306E-40
Pert. # 2: Fermi energy shift (Ry) = 1.3786E-25 -3.0612E-40
Pert. # 3: Fermi energy shift (Ry) = -2.7573E-25 0.0000E+00
iter # 6 total cpu time : 2.0 secs av.it.: 10.3
thresh= 5.261E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.184E-17
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 )
**************************************************************************
freq ( 1) = 0.178889 [THz] = 5.967080 [cm-1]
freq ( 2) = 0.178889 [THz] = 5.967080 [cm-1]
freq ( 3) = 0.178889 [THz] = 5.967080 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = 6.0 [cm-1] --> T_1u G_15 G_4- I
Calculation of q = -0.2500000 0.2500000 -0.2500000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 21 1712 556 132
Max 119 56 22 1715 558 135
Sum 475 223 85 6855 2229 531
Title:
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.420000 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 Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.07800 Pt( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0937500
k( 2) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0937500
k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000
k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500
k( 6) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 7) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 8) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 9) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 10) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
k( 11) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1875000
k( 12) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0000000
k( 13) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0937500
k( 14) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0000000
k( 15) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0937500
k( 16) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 17) = ( 0.7500000 0.2500000 0.2500000), wk = 0.1875000
k( 18) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 19) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0937500
k( 20) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 12.24 MB
Estimated total dynamical RAM > 48.97 MB
Check: negative core charge= -0.000004
The potential is recalculated from file :
/home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/charge-density
Starting wfcs are 12 atomic + 6 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 15.4
total cpu time spent up to now is 0.9 secs
End of band structure calculation
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k =-0.5000 0.5000 0.0000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.0000 0.0000 0.5000 ( 290 PWs) bands (ev):
10.0187 10.0187 12.1665 12.1665 14.1806 14.1806 15.6749 15.6749
15.7566 15.7566 17.0173 17.0173 33.8083 33.8083 35.8441 35.8441
36.2252 36.2252
k = 0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.0000 0.5000 0.0000 ( 290 PWs) bands (ev):
10.0187 10.0187 12.1665 12.1665 14.1806 14.1806 15.6749 15.6749
15.7566 15.7566 17.0173 17.0173 33.8083 33.8083 35.8441 35.8441
36.2252 36.2252
k = 0.2500-0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev):
7.2727 7.2727 13.3946 13.3946 13.3946 13.3946 14.3825 14.3825
16.2214 16.2214 16.2214 16.2214 34.8330 34.8330 38.3520 38.3520
39.6350 39.6350
k =-0.2500 0.2500-0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k =-0.5000 0.5000-0.5000 ( 272 PWs) bands (ev):
10.2248 10.2248 13.2340 13.2340 14.2435 14.2435 16.8898 16.8898
17.4171 17.4171 18.0789 18.0789 23.4362 23.4362 33.8541 33.8541
36.9667 36.9667
k =-0.2500 0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.5000 1.0000 0.0000 ( 280 PWs) bands (ev):
11.8705 11.8705 12.8375 12.8375 13.0920 13.0920 15.7990 15.7990
18.2074 18.2074 24.7578 24.7578 25.1486 25.1486 26.5186 26.5186
29.7304 29.7304
k =-0.2500 0.7500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.5000 1.0000-0.5000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k =-0.2500 0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.5000 0.5000 0.5000 ( 272 PWs) bands (ev):
10.2248 10.2248 13.2340 13.2340 14.2435 14.2435 16.8898 16.8898
17.4171 17.4171 18.0789 18.0789 23.4362 23.4362 33.8541 33.8541
36.9667 36.9667
k = 0.7500 0.2500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.5000 0.5000 0.0000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k = 0.2500-0.2500-0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.0000 0.0000-1.0000 ( 286 PWs) bands (ev):
10.4903 10.4903 10.9472 10.9472 17.4906 17.4906 17.8002 17.8002
18.7797 18.7797 19.1008 19.1008 26.3323 26.3323 28.7371 28.7371
30.2769 30.2769
the Fermi energy is 17.9731 ev
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( -0.2500000 0.2500000 -0.2500000 )
6 Sym.Ops. (no q -> -q+G )
G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
PseudoPot. # 1 for Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, C_3v (3m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_1 L_1 To be done
Representation 2 2 modes -E L_3 To be done
Alpha used in Ewald sum = 2.6000
PHONON : 3.29s CPU 3.45s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 3.7 secs av.it.: 8.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.689E-01
iter # 2 total cpu time : 3.9 secs av.it.: 11.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.427E+02
iter # 3 total cpu time : 4.1 secs av.it.: 11.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.890E-02
iter # 4 total cpu time : 4.3 secs av.it.: 7.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.599E-02
iter # 5 total cpu time : 4.5 secs av.it.: 7.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.019E-04
iter # 6 total cpu time : 4.7 secs av.it.: 6.4
thresh= 1.738E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.833E-07
iter # 7 total cpu time : 4.8 secs av.it.: 7.2
thresh= 7.638E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.345E-06
iter # 8 total cpu time : 5.0 secs av.it.: 5.9
thresh= 2.312E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.904E-09
iter # 9 total cpu time : 5.2 secs av.it.: 7.0
thresh= 8.309E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.120E-11
iter # 10 total cpu time : 5.3 secs av.it.: 7.8
thresh= 9.011E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.477E-11
iter # 11 total cpu time : 5.6 secs av.it.: 6.5
thresh= 7.401E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.609E-13
iter # 12 total cpu time : 5.8 secs av.it.: 7.2
thresh= 6.008E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.519E-13
iter # 13 total cpu time : 6.0 secs av.it.: 6.3
thresh= 3.897E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-15
iter # 14 total cpu time : 6.1 secs av.it.: 7.0
thresh= 3.980E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.387E-16
iter # 15 total cpu time : 6.3 secs av.it.: 6.6
thresh= 2.321E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.347E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 6.8 secs av.it.: 6.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.790E-06
iter # 2 total cpu time : 7.3 secs av.it.: 10.9
thresh= 1.338E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.946E-08
iter # 3 total cpu time : 7.7 secs av.it.: 10.5
thresh= 2.636E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.863E-09
iter # 4 total cpu time : 8.1 secs av.it.: 10.3
thresh= 4.316E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.509E-11
iter # 5 total cpu time : 8.6 secs av.it.: 10.5
thresh= 9.224E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.864E-13
iter # 6 total cpu time : 9.1 secs av.it.: 10.4
thresh= 4.317E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.828E-15
iter # 7 total cpu time : 9.5 secs av.it.: 10.3
thresh= 5.318E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.288E-17
iter # 8 total cpu time : 10.0 secs av.it.: 10.2
thresh= 8.537E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.084E-18
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 8
List of q in the star:
1 -0.250000000 0.250000000 -0.250000000
2 0.250000000 -0.250000000 -0.250000000
3 0.250000000 -0.250000000 0.250000000
4 0.250000000 0.250000000 0.250000000
5 -0.250000000 -0.250000000 -0.250000000
6 -0.250000000 -0.250000000 0.250000000
7 -0.250000000 0.250000000 0.250000000
8 0.250000000 0.250000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( -0.250000000 0.250000000 -0.250000000 )
**************************************************************************
freq ( 1) = 2.294374 [THz] = 76.532090 [cm-1]
freq ( 2) = 2.294374 [THz] = 76.532090 [cm-1]
freq ( 3) = 4.560518 [THz] = 152.122522 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 76.5 [cm-1] --> E L_3
freq ( 3 - 3) = 152.1 [cm-1] --> A_1 L_1
Calculation of q = 0.5000000 -0.5000000 0.5000000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 21 1712 556 133
Max 119 56 22 1715 558 136
Sum 475 223 85 6855 2229 537
Title:
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.420000 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 Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.07800 Pt( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.1875000
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000
k( 4) = ( 0.7500000 -0.7500000 1.2500000), wk = 0.0000000
k( 5) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
k( 6) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000
k( 7) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000
k( 8) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000
k( 9) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.1875000
k( 10) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 12.27 MB
Estimated total dynamical RAM > 49.09 MB
Check: negative core charge= -0.000004
The potential is recalculated from file :
/home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/charge-density
Starting wfcs are 12 atomic + 6 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 15.6
total cpu time spent up to now is 1.4 secs
End of band structure calculation
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.7500-0.7500 1.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.2500-0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.7500-0.7500 0.7500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.2500 0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.7500-0.2500 1.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.7500 0.2500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 1.2500-0.2500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
the Fermi energy is 17.9731 ev
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
PseudoPot. # 1 for Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, D_3d (-3m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_2u L_2' To be done
Representation 2 2 modes -E_u L_3' To be done
Alpha used in Ewald sum = 2.6000
PHONON : 10.12s CPU 10.94s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 11.1 secs av.it.: 8.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.240E-03
iter # 2 total cpu time : 11.2 secs av.it.: 9.8
thresh= 3.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.517E-03
iter # 3 total cpu time : 11.4 secs av.it.: 9.0
thresh= 5.017E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.884E-08
iter # 4 total cpu time : 11.5 secs av.it.: 10.4
thresh= 1.698E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.874E-10
iter # 5 total cpu time : 11.7 secs av.it.: 9.6
thresh= 2.806E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.922E-11
iter # 6 total cpu time : 11.8 secs av.it.: 9.0
thresh= 4.384E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-13
iter # 7 total cpu time : 11.9 secs av.it.: 9.6
thresh= 3.359E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.350E-15
iter # 8 total cpu time : 12.0 secs av.it.: 9.0
thresh= 4.848E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.366E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 12.3 secs av.it.: 7.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.254E-06
iter # 2 total cpu time : 12.6 secs av.it.: 11.8
thresh= 1.501E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.858E-08
iter # 3 total cpu time : 12.9 secs av.it.: 11.5
thresh= 3.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.741E-09
iter # 4 total cpu time : 13.2 secs av.it.: 10.3
thresh= 4.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.334E-12
iter # 5 total cpu time : 13.5 secs av.it.: 11.6
thresh= 1.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.583E-15
iter # 6 total cpu time : 13.8 secs av.it.: 10.2
thresh= 9.789E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.091E-16
iter # 7 total cpu time : 14.1 secs av.it.: 10.5
thresh= 1.758E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.754E-19
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 0.500000000 -0.500000000 0.500000000
2 0.500000000 0.500000000 0.500000000
3 -0.500000000 0.500000000 0.500000000
4 0.500000000 0.500000000 -0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 -0.500000000 0.500000000 )
**************************************************************************
freq ( 1) = 2.699668 [THz] = 90.051225 [cm-1]
freq ( 2) = 2.699668 [THz] = 90.051225 [cm-1]
freq ( 3) = 6.043301 [THz] = 201.582832 [cm-1]
**************************************************************************
Mode symmetry, D_3d (-3m) point group:
freq ( 1 - 2) = 90.1 [cm-1] --> E_u L_3'
freq ( 3 - 3) = 201.6 [cm-1] --> A_2u L_2'
Calculation of q = 0.0000000 0.5000000 0.0000000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 21 1712 556 132
Max 119 56 22 1715 558 135
Sum 475 223 85 6855 2229 531
Title:
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.420000 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 Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.07800 Pt( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 12 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.1250000
k( 2) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.2500000
k( 4) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0000000
k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000
k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 7) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.2500000
k( 8) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0000000
k( 9) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000
k( 10) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0000000
k( 11) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000
k( 12) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 12.25 MB
Estimated total dynamical RAM > 48.99 MB
Check: negative core charge= -0.000004
The potential is recalculated from file :
/home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/charge-density
Starting wfcs are 12 atomic + 6 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 15.3
total cpu time spent up to now is 2.0 secs
End of band structure calculation
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k =-0.2500 0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500 0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500-0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k =-0.7500 0.2500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.7500 0.7500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500 0.7500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500 1.2500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500-0.7500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500-0.2500-0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
the Fermi energy is 17.9731 ev
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.5000000 0.0000000 )
8 Sym.Ops. (no q -> -q+G )
G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
number of k points= 12 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
PseudoPot. # 1 for Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, C_4v (4mm) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_1 G_1 D_1 To be done
Representation 2 2 modes -E G_5 D_5 To be done
Alpha used in Ewald sum = 2.6000
PHONON : 14.04s CPU 15.11s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 15.3 secs av.it.: 9.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-01
iter # 2 total cpu time : 15.5 secs av.it.: 12.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.606E+01
iter # 3 total cpu time : 15.6 secs av.it.: 12.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.667E-02
iter # 4 total cpu time : 15.8 secs av.it.: 8.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-02
iter # 5 total cpu time : 15.9 secs av.it.: 7.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.353E-06
iter # 6 total cpu time : 16.0 secs av.it.: 7.8
thresh= 2.521E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.445E-09
iter # 7 total cpu time : 16.2 secs av.it.: 9.2
thresh= 8.628E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.958E-08
iter # 8 total cpu time : 16.3 secs av.it.: 7.3
thresh= 1.399E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.377E-09
iter # 9 total cpu time : 16.4 secs av.it.: 7.5
thresh= 9.152E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.908E-11
iter # 10 total cpu time : 16.6 secs av.it.: 7.3
thresh= 8.311E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-12
iter # 11 total cpu time : 16.7 secs av.it.: 7.8
thresh= 1.044E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.176E-14
iter # 12 total cpu time : 16.9 secs av.it.: 8.0
thresh= 2.044E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.209E-14
iter # 13 total cpu time : 17.0 secs av.it.: 7.0
thresh= 1.099E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.603E-15
iter # 14 total cpu time : 17.1 secs av.it.: 7.7
thresh= 6.002E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-16
iter # 15 total cpu time : 17.3 secs av.it.: 7.8
thresh= 1.430E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.764E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 17.6 secs av.it.: 7.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.873E-06
iter # 2 total cpu time : 17.9 secs av.it.: 12.1
thresh= 1.968E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-07
iter # 3 total cpu time : 18.3 secs av.it.: 11.3
thresh= 5.417E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.052E-09
iter # 4 total cpu time : 18.6 secs av.it.: 10.8
thresh= 4.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.370E-12
iter # 5 total cpu time : 19.0 secs av.it.: 11.4
thresh= 1.836E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.522E-13
iter # 6 total cpu time : 19.3 secs av.it.: 11.5
thresh= 3.901E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.025E-16
iter # 7 total cpu time : 19.6 secs av.it.: 10.8
thresh= 2.650E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.608E-17
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.500000000 0.000000000
2 0.000000000 -0.500000000 0.000000000
3 0.500000000 0.000000000 0.000000000
4 0.000000000 0.000000000 0.500000000
5 0.000000000 0.000000000 -0.500000000
6 -0.500000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.500000000 0.000000000 )
**************************************************************************
freq ( 1) = 2.781800 [THz] = 92.790863 [cm-1]
freq ( 2) = 2.781800 [THz] = 92.790863 [cm-1]
freq ( 3) = 4.119507 [THz] = 137.411975 [cm-1]
**************************************************************************
Mode symmetry, C_4v (4mm) point group:
freq ( 1 - 2) = 92.8 [cm-1] --> E G_5 D_5
freq ( 3 - 3) = 137.4 [cm-1] --> A_1 G_1 D_1
Calculation of q = 0.7500000 -0.2500000 0.7500000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 22 1712 556 152
Max 119 56 23 1715 558 153
Sum 475 223 91 6855 2229 609
Title:
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.420000 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 Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.07800 Pt( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 2) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0000000
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0625000
k( 4) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000
k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 8) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 9) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0625000
k( 10) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000
k( 11) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k( 12) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 16) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 18) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0625000
k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000
k( 21) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0625000
k( 22) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000
k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
k( 24) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 25) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0625000
k( 26) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000
k( 27) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0625000
k( 28) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 29) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0625000
k( 30) = ( 1.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 31) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0625000
k( 32) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000
k( 33) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0312500
k( 34) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000
k( 35) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0625000
k( 36) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000
k( 37) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0312500
k( 38) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
k( 39) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
k( 40) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 12.29 MB
Estimated total dynamical RAM > 49.15 MB
Check: negative core charge= -0.000004
The potential is recalculated from file :
/home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/charge-density
Starting wfcs are 12 atomic + 6 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 15.1
total cpu time spent up to now is 3.7 secs
End of band structure calculation
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.5000 0.0000 1.0000 ( 280 PWs) bands (ev):
11.8705 11.8705 12.8375 12.8375 13.0920 13.0920 15.7990 15.7990
18.2074 18.2074 24.7578 24.7578 25.1486 25.1486 26.5186 26.5186
29.7304 29.7304
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 1.0000-0.5000 1.5000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k =-0.2500 0.2500-0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.5000 0.0000 0.5000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k = 0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 1.0000 0.0000 1.0000 ( 286 PWs) bands (ev):
10.4903 10.4903 10.9472 10.9472 17.4906 17.4906 17.8002 17.8002
18.7797 18.7797 19.1008 19.1008 26.3323 26.3323 28.7371 28.7371
30.2769 30.2769
k =-0.2500-0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.5000-0.5000 1.0000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k =-0.2500-0.2500-0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.5000-0.5000 0.5000 ( 272 PWs) bands (ev):
10.2248 10.2248 13.2340 13.2340 14.2435 14.2435 16.8898 16.8898
17.4171 17.4171 18.0789 18.0789 23.4362 23.4362 33.8541 33.8541
36.9667 36.9667
k = 0.2500-0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 1.0000-0.5000 1.0000 ( 290 PWs) bands (ev):
10.0187 10.0187 12.1665 12.1665 14.1806 14.1806 15.6749 15.6749
15.7566 15.7566 17.0173 17.0173 33.8083 33.8083 35.8441 35.8441
36.2252 36.2252
k = 0.2500-0.2500-0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 1.0000-0.5000 0.0000 ( 280 PWs) bands (ev):
11.8705 11.8705 12.8375 12.8375 13.0920 13.0920 15.7990 15.7990
18.2074 18.2074 24.7578 24.7578 25.1486 25.1486 26.5186 26.5186
29.7304 29.7304
k =-0.2500-0.2500-0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.5000-0.5000 0.0000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k =-0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.5000-0.5000 1.5000 ( 272 PWs) bands (ev):
10.2248 10.2248 13.2340 13.2340 14.2435 14.2435 16.8898 16.8898
17.4171 17.4171 18.0789 18.0789 23.4362 23.4362 33.8541 33.8541
36.9667 36.9667
k =-0.7500 0.2500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.0000 0.0000 0.5000 ( 290 PWs) bands (ev):
10.0187 10.0187 12.1665 12.1665 14.1806 14.1806 15.6749 15.6749
15.7566 15.7566 17.0173 17.0173 33.8083 33.8083 35.8441 35.8441
36.2252 36.2252
k =-0.2500 0.7500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.5000 0.5000 0.5000 ( 272 PWs) bands (ev):
10.2248 10.2248 13.2340 13.2340 14.2435 14.2435 16.8898 16.8898
17.4171 17.4171 18.0789 18.0789 23.4362 23.4362 33.8541 33.8541
36.9667 36.9667
k = 0.2500 0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 1.0000 0.0000 1.5000 ( 280 PWs) bands (ev):
11.8705 11.8705 12.8375 12.8375 13.0920 13.0920 15.7990 15.7990
18.2074 18.2074 24.7578 24.7578 25.1486 25.1486 26.5186 26.5186
29.7304 29.7304
k =-0.7500 0.2500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.0000 0.0000 1.0000 ( 286 PWs) bands (ev):
10.4903 10.4903 10.9472 10.9472 17.4906 17.4906 17.8002 17.8002
18.7797 18.7797 19.1008 19.1008 26.3323 26.3323 28.7371 28.7371
30.2769 30.2769
k = 0.7500 0.2500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 1.5000 0.0000 0.5000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k =-0.2500 0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.5000 0.5000 1.0000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k =-0.2500-0.7500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.5000-1.0000 0.5000 ( 283 PWs) bands (ev):
11.6660 11.6660 12.8195 12.8195 13.2912 13.2912 15.1036 15.1036
16.1317 16.1317 19.5736 19.5736 28.3422 28.3422 30.4772 30.4772
36.8897 36.8897
k =-0.2500-0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.5000-1.0000 1.0000 ( 290 PWs) bands (ev):
10.0187 10.0187 12.1665 12.1665 14.1806 14.1806 15.6749 15.6749
15.7566 15.7566 17.0173 17.0173 33.8083 33.8083 35.8441 35.8441
36.2252 36.2252
k = 0.2500-0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 1.0000-1.0000 1.0000 ( 283 PWs) bands (ev):
7.2727 7.2727 13.3946 13.3946 13.3946 13.3946 14.3825 14.3825
16.2214 16.2214 16.2214 16.2214 34.8330 34.8330 38.3520 38.3520
39.6350 39.6350
k = 0.2500 0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 1.0000 0.5000 1.0000 ( 290 PWs) bands (ev):
10.0187 10.0187 12.1665 12.1665 14.1806 14.1806 15.6749 15.6749
15.7566 15.7566 17.0173 17.0173 33.8083 33.8083 35.8441 35.8441
36.2252 36.2252
the Fermi energy is 17.9731 ev
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.7500000 -0.2500000 0.7500000 )
2 Sym.Ops. (no q -> -q+G )
G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
PseudoPot. # 1 for Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, C_s (m) point group:
Atomic displacements:
There are 3 irreducible representations
Representation 1 1 modes -A' To be done
Representation 2 1 modes -A' To be done
Representation 3 1 modes -A'' To be done
Alpha used in Ewald sum = 2.6000
PHONON : 20.81s CPU 22.24s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 22.7 secs av.it.: 8.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.271E-03
iter # 2 total cpu time : 23.2 secs av.it.: 10.3
thresh= 3.565E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.189E-02
iter # 3 total cpu time : 23.6 secs av.it.: 9.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.728E-03
iter # 4 total cpu time : 24.0 secs av.it.: 8.8
thresh= 4.157E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.986E-07
iter # 5 total cpu time : 24.4 secs av.it.: 9.2
thresh= 8.936E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.481E-08
iter # 6 total cpu time : 24.8 secs av.it.: 9.2
thresh= 1.866E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.396E-09
iter # 7 total cpu time : 25.2 secs av.it.: 9.2
thresh= 3.736E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-11
iter # 8 total cpu time : 25.6 secs av.it.: 9.9
thresh= 4.429E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-10
iter # 9 total cpu time : 26.0 secs av.it.: 8.3
thresh= 1.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.505E-12
iter # 10 total cpu time : 26.5 secs av.it.: 9.4
thresh= 1.583E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.072E-13
iter # 11 total cpu time : 26.9 secs av.it.: 8.8
thresh= 8.984E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.932E-15
iter # 12 total cpu time : 27.3 secs av.it.: 9.6
thresh= 8.906E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.739E-15
iter # 13 total cpu time : 27.7 secs av.it.: 9.6
thresh= 5.234E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.502E-15
iter # 14 total cpu time : 28.0 secs av.it.: 8.8
thresh= 6.710E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.968E-16
iter # 15 total cpu time : 28.5 secs av.it.: 8.9
thresh= 1.403E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.292E-16
iter # 16 total cpu time : 28.9 secs av.it.: 8.7
thresh= 1.137E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.967E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 29.3 secs av.it.: 7.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.770E-04
iter # 2 total cpu time : 29.8 secs av.it.: 10.2
thresh= 1.942E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.150E-03
iter # 3 total cpu time : 30.2 secs av.it.: 8.2
thresh= 9.566E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.030E-04
iter # 4 total cpu time : 30.6 secs av.it.: 8.9
thresh= 1.425E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.707E-06
iter # 5 total cpu time : 31.0 secs av.it.: 9.2
thresh= 1.306E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.458E-08
iter # 6 total cpu time : 31.4 secs av.it.: 9.3
thresh= 1.859E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.843E-10
iter # 7 total cpu time : 31.8 secs av.it.: 10.1
thresh= 1.686E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-10
iter # 8 total cpu time : 32.2 secs av.it.: 10.1
thresh= 1.064E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.924E-10
iter # 9 total cpu time : 32.6 secs av.it.: 8.2
thresh= 3.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-12
iter # 10 total cpu time : 33.0 secs av.it.: 10.1
thresh= 2.218E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.659E-11
iter # 11 total cpu time : 33.4 secs av.it.: 8.2
thresh= 7.523E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.581E-14
iter # 12 total cpu time : 33.9 secs av.it.: 10.1
thresh= 1.607E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.909E-15
iter # 13 total cpu time : 34.3 secs av.it.: 9.2
thresh= 9.954E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.735E-16
iter # 14 total cpu time : 34.7 secs av.it.: 9.9
thresh= 1.933E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.520E-16
iter # 15 total cpu time : 35.1 secs av.it.: 9.4
thresh= 2.350E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.750E-15
iter # 16 total cpu time : 35.5 secs av.it.: 8.2
thresh= 4.184E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.292E-17
iter # 17 total cpu time : 35.9 secs av.it.: 8.6
thresh= 9.106E-10 alpha_mix = 0.700 |ddv_scf|^2 = 6.919E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 36.2 secs av.it.: 7.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.838E-05
iter # 2 total cpu time : 36.7 secs av.it.: 10.1
thresh= 4.288E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.568E-06
iter # 3 total cpu time : 37.1 secs av.it.: 9.8
thresh= 1.252E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.831E-09
iter # 4 total cpu time : 37.5 secs av.it.: 9.3
thresh= 9.397E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.992E-11
iter # 5 total cpu time : 38.0 secs av.it.: 10.1
thresh= 6.318E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-12
iter # 6 total cpu time : 38.4 secs av.it.: 9.8
thresh= 1.047E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.650E-15
iter # 7 total cpu time : 38.8 secs av.it.: 9.3
thresh= 6.819E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.854E-16
iter # 8 total cpu time : 39.3 secs av.it.: 9.6
thresh= 1.689E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.462E-19
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 24
List of q in the star:
1 0.750000000 -0.250000000 0.750000000
2 0.750000000 -0.250000000 -0.750000000
3 -0.750000000 -0.250000000 -0.750000000
4 -0.750000000 -0.250000000 0.750000000
5 -0.750000000 0.250000000 -0.750000000
6 -0.250000000 0.750000000 -0.750000000
7 -0.750000000 0.750000000 -0.250000000
8 0.750000000 0.250000000 0.750000000
9 -0.750000000 0.250000000 0.750000000
10 0.750000000 0.250000000 -0.750000000
11 -0.750000000 0.750000000 0.250000000
12 -0.250000000 0.750000000 0.750000000
13 0.250000000 0.750000000 -0.750000000
14 -0.250000000 -0.750000000 -0.750000000
15 0.750000000 0.750000000 -0.250000000
16 0.750000000 -0.750000000 0.250000000
17 -0.750000000 -0.750000000 -0.250000000
18 0.250000000 -0.750000000 0.750000000
19 -0.750000000 -0.750000000 0.250000000
20 0.250000000 0.750000000 0.750000000
21 -0.250000000 -0.750000000 0.750000000
22 0.750000000 0.750000000 0.250000000
23 0.250000000 -0.750000000 -0.750000000
24 0.750000000 -0.750000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 -0.250000000 0.750000000 )
**************************************************************************
freq ( 1) = 3.513283 [THz] = 117.190506 [cm-1]
freq ( 2) = 4.155681 [THz] = 138.618586 [cm-1]
freq ( 3) = 5.871175 [THz] = 195.841313 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = 117.2 [cm-1] --> A''
freq ( 2 - 2) = 138.6 [cm-1] --> A'
freq ( 3 - 3) = 195.8 [cm-1] --> A'
Calculation of q = 0.5000000 0.0000000 0.5000000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 21 1712 556 132
Max 119 56 22 1715 558 135
Sum 475 223 85 6855 2229 531
Title:
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.420000 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 Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.07800 Pt( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.1250000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0000000
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000
k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000
k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 6) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 9) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000
k( 10) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 11) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.1250000
k( 12) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000
k( 14) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 15) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
k( 16) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000
k( 17) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
k( 18) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000
k( 19) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000
k( 20) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 12.26 MB
Estimated total dynamical RAM > 49.05 MB
Check: negative core charge= -0.000004
The potential is recalculated from file :
/home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/charge-density
Starting wfcs are 12 atomic + 6 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 15.2
total cpu time spent up to now is 4.6 secs
End of band structure calculation
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.2500 0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.7500-0.2500 1.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.7500 0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500 0.2500-0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k =-0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500-0.2500 1.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.7500-0.2500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500-0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k =-0.7500-0.2500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500 0.7500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500 0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500 0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500 0.7500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500-0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.7500-0.7500 0.7500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
the Fermi energy is 17.9731 ev
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.5000000 0.0000000 0.5000000 )
4 Sym.Ops. (no q -> -q+G )
G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
PseudoPot. # 1 for Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, C_2v (mm2) point group:
Atomic displacements:
There are 3 irreducible representations
Representation 1 1 modes -A_1 D_1 S_1 To be done
Representation 2 1 modes -B_1 D_3 S_3 To be done
Representation 3 1 modes -B_2 D_4 S_4 To be done
Alpha used in Ewald sum = 2.6000
PHONON : 37.65s CPU 40.61s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 40.9 secs av.it.: 9.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.304E-03
iter # 2 total cpu time : 41.1 secs av.it.: 10.8
thresh= 7.940E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.663E-01
iter # 3 total cpu time : 41.4 secs av.it.: 10.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.898E-03
iter # 4 total cpu time : 41.6 secs av.it.: 8.8
thresh= 5.383E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.474E-05
iter # 5 total cpu time : 41.8 secs av.it.: 8.8
thresh= 4.974E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.082E-09
iter # 6 total cpu time : 42.1 secs av.it.: 10.7
thresh= 3.289E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.058E-11
iter # 7 total cpu time : 42.4 secs av.it.: 10.8
thresh= 6.370E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.150E-12
iter # 8 total cpu time : 42.6 secs av.it.: 11.1
thresh= 2.269E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-10
iter # 9 total cpu time : 42.9 secs av.it.: 8.2
thresh= 1.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.130E-12
iter # 10 total cpu time : 43.1 secs av.it.: 9.2
thresh= 1.769E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.355E-12
iter # 11 total cpu time : 43.3 secs av.it.: 8.9
thresh= 1.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.723E-13
iter # 12 total cpu time : 43.6 secs av.it.: 9.3
thresh= 6.872E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.333E-15
iter # 13 total cpu time : 43.8 secs av.it.: 9.3
thresh= 6.583E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.814E-16
iter # 14 total cpu time : 44.0 secs av.it.: 10.0
thresh= 2.610E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.604E-15
iter # 15 total cpu time : 44.2 secs av.it.: 8.3
thresh= 5.103E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.966E-16
iter # 16 total cpu time : 44.4 secs av.it.: 9.1
thresh= 1.402E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.903E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 44.6 secs av.it.: 7.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.916E-06
iter # 2 total cpu time : 44.9 secs av.it.: 11.2
thresh= 3.149E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.557E-07
iter # 3 total cpu time : 45.1 secs av.it.: 10.4
thresh= 7.454E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.866E-09
iter # 4 total cpu time : 45.4 secs av.it.: 10.7
thresh= 9.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.598E-10
iter # 5 total cpu time : 45.6 secs av.it.: 10.9
thresh= 1.897E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-12
iter # 6 total cpu time : 45.9 secs av.it.: 10.5
thresh= 1.012E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.579E-15
iter # 7 total cpu time : 46.1 secs av.it.: 9.7
thresh= 7.469E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.382E-16
iter # 8 total cpu time : 46.4 secs av.it.: 10.5
thresh= 1.839E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.651E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 46.6 secs av.it.: 8.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.790E-05
iter # 2 total cpu time : 46.9 secs av.it.: 11.0
thresh= 8.240E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-05
iter # 3 total cpu time : 47.1 secs av.it.: 10.3
thresh= 4.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.386E-08
iter # 4 total cpu time : 47.4 secs av.it.: 10.6
thresh= 1.177E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.761E-10
iter # 5 total cpu time : 47.6 secs av.it.: 10.5
thresh= 1.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.119E-12
iter # 6 total cpu time : 47.8 secs av.it.: 10.5
thresh= 1.766E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.049E-14
iter # 7 total cpu time : 48.1 secs av.it.: 10.6
thresh= 1.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.656E-16
iter # 8 total cpu time : 48.3 secs av.it.: 10.3
thresh= 2.158E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.117E-18
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 12
List of q in the star:
1 0.500000000 0.000000000 0.500000000
2 -0.500000000 0.000000000 0.500000000
3 -0.500000000 0.000000000 -0.500000000
4 0.500000000 0.000000000 -0.500000000
5 0.000000000 0.500000000 -0.500000000
6 -0.500000000 0.500000000 0.000000000
7 0.000000000 0.500000000 0.500000000
8 0.000000000 -0.500000000 -0.500000000
9 0.500000000 0.500000000 0.000000000
10 0.500000000 -0.500000000 0.000000000
11 -0.500000000 -0.500000000 0.000000000
12 0.000000000 -0.500000000 0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.500000000 )
**************************************************************************
freq ( 1) = 2.856569 [THz] = 95.284896 [cm-1]
freq ( 2) = 4.035108 [THz] = 134.596701 [cm-1]
freq ( 3) = 5.304844 [THz] = 176.950549 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 95.3 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 134.6 [cm-1] --> B_2 D_4 S_4
freq ( 3 - 3) = 177.0 [cm-1] --> A_1 D_1 S_1
Calculation of q = 0.0000000 -1.0000000 0.0000000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 21 1712 556 132
Max 119 56 22 1715 558 135
Sum 475 223 85 6855 2229 531
Title:
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.420000 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 Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.07800 Pt( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
k( 4) = ( 0.2500000 -1.2500000 0.7500000), wk = 0.0000000
k( 5) = ( -0.2500000 0.7500000 0.2500000), wk = 0.2500000
k( 6) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 12.28 MB
Estimated total dynamical RAM > 49.13 MB
Check: negative core charge= -0.000004
The potential is recalculated from file :
/home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/charge-density
Starting wfcs are 12 atomic + 6 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 15.7
total cpu time spent up to now is 5.0 secs
End of band structure calculation
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k =-0.2500-0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500-1.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500 0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500-0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
the Fermi energy is 17.9731 ev
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 -1.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
PseudoPot. # 1 for Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, D_4h(4/mmm) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_2u X_4' M_4' To be done
Representation 2 2 modes -E_u X_5' M_5' To be done
Alpha used in Ewald sum = 2.6000
PHONON : 45.46s CPU 49.02s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 49.1 secs av.it.: 8.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.837E-04
iter # 2 total cpu time : 49.3 secs av.it.: 10.7
thresh= 2.199E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.208E-04
iter # 3 total cpu time : 49.4 secs av.it.: 9.3
thresh= 2.282E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.226E-08
iter # 4 total cpu time : 49.5 secs av.it.: 10.7
thresh= 1.492E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.950E-10
iter # 5 total cpu time : 49.6 secs av.it.: 9.7
thresh= 1.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.734E-12
iter # 6 total cpu time : 49.7 secs av.it.: 10.3
thresh= 2.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.745E-15
iter # 7 total cpu time : 49.8 secs av.it.: 10.7
thresh= 8.213E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.979E-16
iter # 8 total cpu time : 49.9 secs av.it.: 10.0
thresh= 1.726E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.378E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 50.1 secs av.it.: 7.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.680E-06
iter # 2 total cpu time : 50.3 secs av.it.: 11.5
thresh= 2.771E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.049E-06
iter # 3 total cpu time : 50.5 secs av.it.: 11.2
thresh= 1.024E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.459E-09
iter # 4 total cpu time : 50.8 secs av.it.: 11.0
thresh= 4.959E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.604E-12
iter # 5 total cpu time : 51.0 secs av.it.: 11.0
thresh= 2.146E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.660E-14
iter # 6 total cpu time : 51.2 secs av.it.: 11.0
thresh= 2.159E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.099E-16
iter # 7 total cpu time : 51.4 secs av.it.: 10.5
thresh= 2.664E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.043E-19
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.000000000 -1.000000000 0.000000000
2 -1.000000000 0.000000000 0.000000000
3 0.000000000 0.000000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 3.691552 [THz] = 123.136927 [cm-1]
freq ( 2) = 3.691552 [THz] = 123.136927 [cm-1]
freq ( 3) = 5.815222 [THz] = 193.974936 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 2) = 123.1 [cm-1] --> E_u X_5' M_5'
freq ( 3 - 3) = 194.0 [cm-1] --> A_2u X_4' M_4'
Calculation of q = -0.5000000 -1.0000000 0.0000000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 55 21 1712 556 132
Max 119 56 22 1715 558 135
Sum 475 223 85 6855 2229 531
Title:
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.420000 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 Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.07800 Pt( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 2) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.2500000
k( 4) = ( -0.2500000 -1.2500000 0.7500000), wk = 0.0000000
k( 5) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.2500000
k( 6) = ( -1.2500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 7) = ( -0.2500000 0.2500000 0.7500000), wk = 0.2500000
k( 8) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 12.29 MB
Estimated total dynamical RAM > 49.16 MB
Check: negative core charge= -0.000004
The potential is recalculated from file :
/home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/charge-density
Starting wfcs are 12 atomic + 6 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 15.2
total cpu time spent up to now is 5.4 secs
End of band structure calculation
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k =-0.7500-0.7500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500-1.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.7500 0.2500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-1.2500-0.7500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.2500 0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k =-0.7500-0.7500 0.7500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
the Fermi energy is 17.9731 ev
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/platinum.save/
phonon dispersions of Pt
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( -0.5000000 -1.0000000 0.0000000 )
8 Sym.Ops. (no q -> -q+G )
G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
PseudoPot. # 1 for Pt read from file:
/home/giannozz/q-e-mio/pseudo/Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 29bb1080eaf7d3d26ad87326ed34c38e
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
Mode symmetry, D_2d (-42m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -B_2 X_3 W_2 To be done
Representation 2 2 modes -E X_5 W_3 To be done
Alpha used in Ewald sum = 2.6000
PHONON : 48.38s CPU 52.12s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 52.2 secs av.it.: 8.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.097E-05
iter # 2 total cpu time : 52.4 secs av.it.: 11.2
thresh= 8.999E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.784E-05
iter # 3 total cpu time : 52.5 secs av.it.: 10.5
thresh= 6.152E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.954E-08
iter # 4 total cpu time : 52.6 secs av.it.: 11.0
thresh= 2.440E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.609E-09
iter # 5 total cpu time : 52.8 secs av.it.: 10.5
thresh= 5.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.594E-12
iter # 6 total cpu time : 52.9 secs av.it.: 10.5
thresh= 3.097E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-13
iter # 7 total cpu time : 53.0 secs av.it.: 10.5
thresh= 4.045E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.303E-15
iter # 8 total cpu time : 53.2 secs av.it.: 10.5
thresh= 4.799E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 53.4 secs av.it.: 8.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.172E-05
iter # 2 total cpu time : 53.7 secs av.it.: 12.1
thresh= 6.459E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.270E-05
iter # 3 total cpu time : 53.9 secs av.it.: 11.2
thresh= 4.764E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.116E-09
iter # 4 total cpu time : 54.2 secs av.it.: 11.8
thresh= 6.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.272E-11
iter # 5 total cpu time : 54.4 secs av.it.: 11.8
thresh= 7.261E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-12
iter # 6 total cpu time : 54.6 secs av.it.: 11.5
thresh= 1.064E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.022E-14
iter # 7 total cpu time : 54.9 secs av.it.: 11.5
thresh= 1.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.195E-16
iter # 8 total cpu time : 55.1 secs av.it.: 11.6
thresh= 1.093E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-18
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 6
List of q in the star:
1 -0.500000000 -1.000000000 0.000000000
2 0.000000000 1.000000000 0.500000000
3 0.000000000 -1.000000000 -0.500000000
4 0.500000000 1.000000000 0.000000000
5 -1.000000000 -0.500000000 0.000000000
6 0.000000000 -0.500000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( -0.500000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 3.975390 [THz] = 132.604721 [cm-1]
freq ( 2) = 5.105603 [THz] = 170.304590 [cm-1]
freq ( 3) = 5.105603 [THz] = 170.304590 [cm-1]
**************************************************************************
Mode symmetry, D_2d (-42m) point group:
freq ( 1 - 1) = 132.6 [cm-1] --> B_2 X_3 W_2
freq ( 2 - 3) = 170.3 [cm-1] --> E X_5 W_3
init_run : 0.72s CPU 0.75s WALL ( 7 calls)
electrons : 4.40s CPU 4.63s WALL ( 7 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
potinit : 0.01s CPU 0.01s WALL ( 7 calls)
hinit0 : 0.64s CPU 0.64s WALL ( 7 calls)
Called by electrons:
c_bands : 4.39s CPU 4.63s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
newd : 0.06s CPU 0.09s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.05s WALL ( 2202 calls)
cegterg : 4.06s CPU 4.28s WALL ( 118 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 1.23s CPU 1.27s WALL ( 1887 calls)
h_psi : 26.17s CPU 28.57s WALL ( 26641 calls)
s_psi : 1.85s CPU 2.03s WALL ( 53209 calls)
g_psi : 0.01s CPU 0.01s WALL ( 1771 calls)
Called by h_psi:
h_psi:calbec : 1.46s CPU 1.60s WALL ( 26641 calls)
vloc_psi : 23.64s CPU 25.80s WALL ( 26641 calls)
add_vuspsi : 0.93s CPU 1.02s WALL ( 26641 calls)
General routines
calbec : 2.59s CPU 2.82s WALL ( 56875 calls)
fft : 1.33s CPU 1.34s WALL ( 2082 calls)
ffts : 0.04s CPU 0.05s WALL ( 822 calls)
fftw : 24.50s CPU 26.82s WALL ( 1084512 calls)
interpolate : 0.08s CPU 0.09s WALL ( 523 calls)
davcio : 0.19s CPU 0.31s WALL ( 11424 calls)
Parallel routines
fft_scatt_xy : 2.84s CPU 3.09s WALL ( 1087416 calls)
fft_scatt_yz : 12.20s CPU 13.24s WALL ( 1087416 calls)
PHONON : 51.22s CPU 55.15s WALL
INITIALIZATION:
phq_setup : 0.02s CPU 0.03s WALL ( 8 calls)
phq_init : 3.38s CPU 3.42s WALL ( 8 calls)
phq_init : 3.38s CPU 3.42s WALL ( 8 calls)
set_drhoc : 0.32s CPU 0.33s WALL ( 24 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 8 calls)
init_us_1 : 0.66s CPU 0.67s WALL ( 8 calls)
newd : 0.06s CPU 0.09s WALL ( 8 calls)
dvanqq : 0.40s CPU 0.41s WALL ( 8 calls)
drho : 2.07s CPU 2.09s WALL ( 8 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.66s CPU 0.67s WALL ( 8 calls)
phqscf : 42.26s CPU 45.85s WALL ( 8 calls)
dynmatrix : 0.01s CPU 0.01s WALL ( 8 calls)
phqscf : 42.26s CPU 45.85s WALL ( 8 calls)
solve_linter : 42.10s CPU 45.68s WALL ( 17 calls)
drhodv : 0.14s CPU 0.15s WALL ( 17 calls)
dynmat0 : 0.66s CPU 0.67s WALL ( 8 calls)
dynmat_us : 0.35s CPU 0.36s WALL ( 8 calls)
d2ionq : 0.03s CPU 0.03s WALL ( 8 calls)
dynmatcc : 0.25s CPU 0.25s WALL ( 8 calls)
dynmat_us : 0.35s CPU 0.36s WALL ( 8 calls)
addusdynmat : 0.05s CPU 0.05s WALL ( 8 calls)
phqscf : 42.26s CPU 45.85s WALL ( 8 calls)
solve_linter : 42.10s CPU 45.68s WALL ( 17 calls)
solve_linter : 42.10s CPU 45.68s WALL ( 17 calls)
dvqpsi_us : 0.73s CPU 0.80s WALL ( 180 calls)
ortho : 0.60s CPU 0.64s WALL ( 1932 calls)
cgsolve : 27.91s CPU 30.56s WALL ( 1932 calls)
incdrhoscf : 2.36s CPU 2.62s WALL ( 1932 calls)
addusddens : 2.85s CPU 2.87s WALL ( 187 calls)
vpsifft : 1.98s CPU 2.18s WALL ( 1752 calls)
dv_of_drho : 0.07s CPU 0.07s WALL ( 219 calls)
mix_pot : 0.09s CPU 0.10s WALL ( 170 calls)
ef_shift : 0.00s CPU 0.00s WALL ( 7 calls)
localdos : 0.01s CPU 0.01s WALL ( 1 calls)
psymdvscf : 1.31s CPU 1.32s WALL ( 170 calls)
newdq : 3.22s CPU 3.29s WALL ( 170 calls)
adddvscf : 0.28s CPU 0.31s WALL ( 1752 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 17 calls)
dvqpsi_us : 0.73s CPU 0.80s WALL ( 180 calls)
dvqpsi_us_on : 0.40s CPU 0.43s WALL ( 180 calls)
cgsolve : 27.91s CPU 30.56s WALL ( 1932 calls)
ch_psi : 27.25s CPU 29.84s WALL ( 24636 calls)
ch_psi : 27.25s CPU 29.84s WALL ( 24636 calls)
h_psi : 26.17s CPU 28.57s WALL ( 26641 calls)
last : 2.55s CPU 2.79s WALL ( 24636 calls)
h_psi : 26.17s CPU 28.57s WALL ( 26641 calls)
add_vuspsi : 0.93s CPU 1.02s WALL ( 26641 calls)
incdrhoscf : 2.36s CPU 2.62s WALL ( 1932 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 17 calls)
General routines
calbec : 2.59s CPU 2.82s WALL ( 56875 calls)
fft : 1.33s CPU 1.34s WALL ( 2082 calls)
ffts : 0.04s CPU 0.05s WALL ( 822 calls)
fftw : 24.50s CPU 26.82s WALL ( 1084512 calls)
davcio : 0.19s CPU 0.31s WALL ( 11424 calls)
write_rec : 0.19s CPU 0.26s WALL ( 187 calls)
PHONON : 51.22s CPU 55.15s WALL
This run was terminated on: 21:12:43 19Mar2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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