scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/epw_mob/benchmark.out.git.inp=ph.in...

1222 lines
45 KiB
Plaintext
Raw Blame History

Program PHONON v.6.3 starts on 29Aug2018 at 10:54: 7
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 1 processors
MPI processes distributed on 1 nodes
Reading data from directory:
./si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 211 211 73 2109 2109 411
Dynamical matrices for ( 2, 2, 2) uniform grid of q-points
( 3 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.500000000 -0.500000000 0.500000000
3 0.000000000 -1.000000000 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.26200 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 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 160.0499 ( 2109 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 8
PseudoPot. # 1 for Si read from file:
./Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Mode symmetry, O_h (m-3m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes -T_2g G_25' G_5+ To be done
Representation 2 3 modes -T_1u G_15 G_4- To be done
Alpha used in Ewald sum = 0.6000
PHONON : 0.64s CPU 0.41s WALL
Electric Fields Calculation
iter # 1 total cpu time : 2.3 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.597E-07
iter # 2 total cpu time : 3.1 secs av.it.: 9.6
thresh= 9.272E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.670E-08
iter # 3 total cpu time : 3.8 secs av.it.: 9.3
thresh= 2.583E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.334E-09
iter # 4 total cpu time : 4.6 secs av.it.: 9.2
thresh= 7.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.447E-11
iter # 5 total cpu time : 5.4 secs av.it.: 9.8
thresh= 5.871E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.398E-14
iter # 6 total cpu time : 6.1 secs av.it.: 9.0
thresh= 2.097E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.444E-15
End of electric fields calculation
Dielectric constant in cartesian axis
( 22.808105372 0.000000000 0.000000000 )
( -0.000000000 22.808105372 -0.000000000 )
( 0.000000000 -0.000000000 22.808105372 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( -1.13805 0.00000 -0.00000 )
Ey ( 0.00000 -1.13805 0.00000 )
Ez ( -0.00000 -0.00000 -1.13805 )
atom 2 Si
Ex ( -1.13805 0.00000 -0.00000 )
Ey ( 0.00000 -1.13805 0.00000 )
Ez ( 0.00000 -0.00000 -1.13805 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 7.5 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-07
iter # 2 total cpu time : 8.2 secs av.it.: 9.3
thresh= 3.481E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.473E-09
iter # 3 total cpu time : 9.0 secs av.it.: 9.0
thresh= 4.973E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.177E-10
iter # 4 total cpu time : 9.7 secs av.it.: 8.9
thresh= 1.085E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.135E-13
iter # 5 total cpu time : 10.5 secs av.it.: 9.2
thresh= 6.431E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.936E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 11.2 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.608E-08
iter # 2 total cpu time : 12.1 secs av.it.: 9.7
thresh= 2.934E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.566E-09
iter # 3 total cpu time : 12.8 secs av.it.: 9.5
thresh= 5.971E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.714E-10
iter # 4 total cpu time : 13.6 secs av.it.: 9.8
thresh= 1.309E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.973E-13
iter # 5 total cpu time : 14.4 secs av.it.: 9.8
thresh= 6.303E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.787E-15
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
Dielectric constant in cartesian axis
( 22.808105372 0.000000000 0.000000000 )
( -0.000000000 22.808105372 -0.000000000 )
( 0.000000000 -0.000000000 22.808105372 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( -1.13805 0.00000 -0.00000 )
Ey ( 0.00000 -1.13805 0.00000 )
Ez ( -0.00000 -0.00000 -1.13805 )
atom 2 Si
Ex ( -1.13805 0.00000 -0.00000 )
Ey ( 0.00000 -1.13805 0.00000 )
Ez ( 0.00000 -0.00000 -1.13805 )
Effective charges (d P / du) in cartesian axis
atom 1 Si
Px ( -1.13823 -0.00000 0.00000 )
Py ( 0.00000 -1.13823 0.00000 )
Pz ( -0.00000 -0.00000 -1.13823 )
atom 2 Si
Px ( -1.13823 0.00000 0.00000 )
Py ( 0.00000 -1.13823 -0.00000 )
Pz ( 0.00000 0.00000 -1.13823 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.133726 [THz] = -4.460633 [cm-1]
freq ( 2) = -0.133726 [THz] = -4.460633 [cm-1]
freq ( 3) = -0.133726 [THz] = -4.460633 [cm-1]
freq ( 4) = 15.798857 [THz] = 526.993149 [cm-1]
freq ( 5) = 15.798857 [THz] = 526.993149 [cm-1]
freq ( 6) = 15.798857 [THz] = 526.993149 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = -4.5 [cm-1] --> T_1u G_15 G_4- I
freq ( 4 - 6) = 527.0 [cm-1] --> T_2g G_25' G_5+ R
Calculation of q = 0.5000000 -0.5000000 0.5000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 211 211 91 2109 2109 561
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.262000 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 Si read from file:
./Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 26
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250
k( 6) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
k( 8) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
k( 10) = ( 1.2500000 -0.7500000 1.2500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0937500
k( 12) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0468750
k( 14) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0937500
k( 16) = ( 0.0000000 -1.5000000 0.5000000), wk = 0.0000000
k( 17) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0937500
k( 18) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000
k( 19) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0468750
k( 20) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( 0.7500000 0.2500000 -0.7500000), wk = 0.1875000
k( 22) = ( 1.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k( 23) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0937500
k( 24) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 25) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0937500
k( 26) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000
Dense grid: 2109 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 5.60 MB
The potential is recalculated from file :
./_ph0/si.q_2/si.save/charge-density
Starting wfcs are 16 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.5
total cpu time spent up to now is 1.1 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev):
-5.6945 -5.6945 6.2547 6.2547 6.3028 6.3028 6.3028 6.3028
k = 0.5000-0.5000 0.5000 ( 266 PWs) bands (ev):
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
k =-0.2500 0.2500-0.2500 ( 274 PWs) bands (ev):
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
k = 0.2500-0.2500 0.2500 ( 274 PWs) bands (ev):
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
k = 0.5000-0.5000 0.5000 ( 266 PWs) bands (ev):
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
k = 1.0000-1.0000 1.0000 ( 283 PWs) bands (ev):
-5.6945 -5.6945 6.2547 6.2547 6.3028 6.3028 6.3028 6.3028
k = 0.0000 0.5000 0.0000 ( 258 PWs) bands (ev):
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
k = 0.5000 0.0000 0.5000 ( 264 PWs) bands (ev):
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
k = 0.7500-0.2500 0.7500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k = 1.2500-0.7500 1.2500 ( 274 PWs) bands (ev):
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
k = 0.5000 0.0000 0.5000 ( 264 PWs) bands (ev):
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
k = 1.0000-0.5000 1.0000 ( 258 PWs) bands (ev):
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
k = 0.0000-1.0000 0.0000 ( 254 PWs) bands (ev):
-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
k = 0.5000-1.5000 0.5000 ( 266 PWs) bands (ev):
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
k =-0.5000-1.0000 0.0000 ( 264 PWs) bands (ev):
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
k = 0.0000-1.5000 0.5000 ( 264 PWs) bands (ev):
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
k =-0.2500-0.2500 0.2500 ( 274 PWs) bands (ev):
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
k = 0.2500-0.7500 0.7500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k = 0.5000 0.5000-0.5000 ( 266 PWs) bands (ev):
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
k = 1.0000 0.0000 0.0000 ( 254 PWs) bands (ev):
-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
k = 0.7500 0.2500-0.7500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k = 1.2500-0.2500-0.2500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k =-0.7500-0.2500-0.7500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k =-0.2500-0.7500-0.2500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k = 0.5000 0.0000-0.5000 ( 264 PWs) bands (ev):
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
k = 1.0000-0.5000 0.0000 ( 264 PWs) bands (ev):
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
highest occupied level (ev): 6.3028
Writing output data file si.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.26200 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 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 160.0499 ( 2109 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 26
PseudoPot. # 1 for Si read from file:
./Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Representation 2 1 modes - To be done
Representation 3 2 modes - To be done
Representation 4 2 modes - To be done
Alpha used in Ewald sum = 0.6000
PHONON : 30.67s CPU 15.83s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 16.2 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.290E-05
iter # 2 total cpu time : 16.6 secs av.it.: 8.2
thresh= 4.785E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.874E-05
iter # 3 total cpu time : 16.9 secs av.it.: 7.3
thresh= 4.329E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.928E-09
iter # 4 total cpu time : 17.3 secs av.it.: 8.2
thresh= 5.411E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.531E-11
iter # 5 total cpu time : 17.7 secs av.it.: 7.8
thresh= 5.942E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.535E-12
iter # 6 total cpu time : 18.0 secs av.it.: 7.7
thresh= 1.239E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.590E-14
iter # 7 total cpu time : 18.4 secs av.it.: 7.9
thresh= 1.261E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.834E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 18.9 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.706E-04
iter # 2 total cpu time : 19.2 secs av.it.: 8.3
thresh= 1.925E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.209E-03
iter # 3 total cpu time : 19.6 secs av.it.: 7.3
thresh= 3.476E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.555E-08
iter # 4 total cpu time : 20.0 secs av.it.: 8.4
thresh= 2.560E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.118E-09
iter # 5 total cpu time : 20.4 secs av.it.: 8.5
thresh= 4.603E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.083E-10
iter # 6 total cpu time : 20.7 secs av.it.: 8.2
thresh= 1.443E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.950E-13
iter # 7 total cpu time : 21.1 secs av.it.: 8.0
thresh= 7.713E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.159E-14
iter # 8 total cpu time : 21.5 secs av.it.: 7.9
thresh= 1.469E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.114E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 22.3 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.456E-07
iter # 2 total cpu time : 23.1 secs av.it.: 9.1
thresh= 9.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.040E-08
iter # 3 total cpu time : 24.0 secs av.it.: 9.0
thresh= 2.653E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.351E-10
iter # 4 total cpu time : 24.8 secs av.it.: 8.9
thresh= 2.313E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.162E-13
iter # 5 total cpu time : 25.6 secs av.it.: 9.0
thresh= 9.572E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.918E-14
iter # 6 total cpu time : 26.4 secs av.it.: 8.9
thresh= 1.708E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.323E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 27.2 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.328E-08
iter # 2 total cpu time : 28.1 secs av.it.: 9.7
thresh= 3.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.023E-09
iter # 3 total cpu time : 29.0 secs av.it.: 9.4
thresh= 5.499E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.835E-10
iter # 4 total cpu time : 29.9 secs av.it.: 9.6
thresh= 1.355E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-13
iter # 5 total cpu time : 30.7 secs av.it.: 9.5
thresh= 8.934E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.182E-14
iter # 6 total cpu time : 31.6 secs av.it.: 9.4
thresh= 1.477E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.175E-16
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) = 3.202961 [THz] = 106.839294 [cm-1]
freq ( 2) = 3.202961 [THz] = 106.839294 [cm-1]
freq ( 3) = 11.564752 [THz] = 385.758609 [cm-1]
freq ( 4) = 12.428192 [THz] = 414.559849 [cm-1]
freq ( 5) = 14.888362 [THz] = 496.622308 [cm-1]
freq ( 6) = 14.888362 [THz] = 496.622308 [cm-1]
**************************************************************************
Calculation of q = 0.0000000 -1.0000000 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 211 211 91 2109 2109 609
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.262000 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 Si read from file:
./Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 26
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 4) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000
k( 6) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.1250000
k( 10) = ( 0.7500000 -1.2500000 0.7500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 12) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0156250
k( 14) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 16) = ( -0.5000000 -2.0000000 0.0000000), wk = 0.0000000
k( 17) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 18) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000
k( 19) = ( -0.2500000 0.7500000 0.7500000), wk = 0.2500000
k( 20) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 21) = ( 0.0000000 0.5000000 0.5000000), wk = 0.1250000
k( 22) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0000000
k( 23) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 24) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 25) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0312500
k( 26) = ( 0.0000000 -1.5000000 -1.0000000), wk = 0.0000000
Dense grid: 2109 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 5.63 MB
The potential is recalculated from file :
./_ph0/si.q_3/si.save/charge-density
Starting wfcs are 16 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.5
total cpu time spent up to now is 2.2 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev):
-5.6945 -5.6945 6.2547 6.2547 6.3028 6.3028 6.3028 6.3028
k = 0.0000-1.0000 0.0000 ( 254 PWs) bands (ev):
-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
k =-0.2500 0.2500-0.2500 ( 274 PWs) bands (ev):
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
k =-0.2500-0.7500-0.2500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k = 0.5000-0.5000 0.5000 ( 266 PWs) bands (ev):
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
k = 0.5000-1.5000 0.5000 ( 266 PWs) bands (ev):
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
k = 0.0000 0.5000 0.0000 ( 258 PWs) bands (ev):
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
k = 0.0000-0.5000 0.0000 ( 258 PWs) bands (ev):
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
k = 0.7500-0.2500 0.7500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k = 0.7500-1.2500 0.7500 ( 274 PWs) bands (ev):
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
k = 0.5000 0.0000 0.5000 ( 264 PWs) bands (ev):
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
k = 0.5000-1.0000 0.5000 ( 264 PWs) bands (ev):
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
k = 0.0000-1.0000 0.0000 ( 254 PWs) bands (ev):
-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
k = 0.0000-2.0000 0.0000 ( 283 PWs) bands (ev):
-5.6945 -5.6945 6.2547 6.2547 6.3028 6.3028 6.3028 6.3028
k =-0.5000-1.0000 0.0000 ( 264 PWs) bands (ev):
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
k =-0.5000-2.0000 0.0000 ( 258 PWs) bands (ev):
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
k = 0.5000 0.0000 0.0000 ( 258 PWs) bands (ev):
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
k = 0.5000-1.0000 0.0000 ( 264 PWs) bands (ev):
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
k =-0.2500 0.7500 0.7500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k =-0.2500-0.2500 0.7500 ( 262 PWs) bands (ev):
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
k = 0.0000 0.5000 0.5000 ( 264 PWs) bands (ev):
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
k = 0.0000-0.5000 0.5000 ( 264 PWs) bands (ev):
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
k =-1.0000 0.0000 0.0000 ( 254 PWs) bands (ev):
-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
k =-1.0000-1.0000 0.0000 ( 254 PWs) bands (ev):
-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
k = 0.0000-0.5000-1.0000 ( 264 PWs) bands (ev):
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
k = 0.0000-1.5000-1.0000 ( 264 PWs) bands (ev):
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
highest occupied level (ev): 6.3028
Writing output data file si.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 15.0000 Ry
charge density cut-off = 60.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.26200 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 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 -1.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 160.0499 ( 2109 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 26
PseudoPot. # 1 for Si read from file:
./Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Atomic displacements:
There are 3 irreducible representations
Representation 1 2 modes - To be done
Representation 2 2 modes - To be done
Representation 3 2 modes - To be done
Alpha used in Ewald sum = 0.6000
PHONON : 1m 3.48s CPU 32.94s WALL
Representation # 1 modes # 1 2
Self-consistent Calculation
iter # 1 total cpu time : 33.7 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.262E-06
iter # 2 total cpu time : 34.5 secs av.it.: 9.2
thresh= 1.806E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.228E-07
iter # 3 total cpu time : 35.3 secs av.it.: 8.8
thresh= 9.606E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-09
iter # 4 total cpu time : 36.1 secs av.it.: 9.1
thresh= 3.189E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.454E-12
iter # 5 total cpu time : 36.9 secs av.it.: 8.7
thresh= 1.206E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-13
iter # 6 total cpu time : 37.7 secs av.it.: 8.7
thresh= 3.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.971E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 38.4 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.734E-05
iter # 2 total cpu time : 39.2 secs av.it.: 9.2
thresh= 4.164E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.361E-05
iter # 3 total cpu time : 40.0 secs av.it.: 8.4
thresh= 4.859E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.301E-09
iter # 4 total cpu time : 40.8 secs av.it.: 9.1
thresh= 5.745E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.344E-10
iter # 5 total cpu time : 41.6 secs av.it.: 9.1
thresh= 1.531E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.198E-12
iter # 6 total cpu time : 42.5 secs av.it.: 8.8
thresh= 1.788E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.371E-14
iter # 7 total cpu time : 43.2 secs av.it.: 8.7
thresh= 3.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 43.9 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.056E-08
iter # 2 total cpu time : 44.7 secs av.it.: 8.8
thresh= 1.748E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.800E-09
iter # 3 total cpu time : 45.5 secs av.it.: 9.3
thresh= 4.243E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.016E-11
iter # 4 total cpu time : 46.3 secs av.it.: 9.0
thresh= 3.187E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.659E-13
iter # 5 total cpu time : 47.1 secs av.it.: 8.8
thresh= 4.073E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.081E-16
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) = 4.294739 [THz] = 143.257082 [cm-1]
freq ( 2) = 4.294739 [THz] = 143.257082 [cm-1]
freq ( 3) = 12.364639 [THz] = 412.439952 [cm-1]
freq ( 4) = 12.364639 [THz] = 412.439952 [cm-1]
freq ( 5) = 13.933388 [THz] = 464.767804 [cm-1]
freq ( 6) = 13.933388 [THz] = 464.767804 [cm-1]
**************************************************************************
init_run : 0.21s CPU 0.12s WALL ( 2 calls)
electrons : 3.99s CPU 2.05s WALL ( 2 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 2 calls)
potinit : 0.01s CPU 0.01s WALL ( 2 calls)
hinit0 : 0.19s CPU 0.11s WALL ( 2 calls)
Called by electrons:
c_bands : 3.99s CPU 2.05s WALL ( 2 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 3 calls)
Called by c_bands:
init_us_2 : 0.19s CPU 0.10s WALL ( 964 calls)
cegterg : 3.24s CPU 1.67s WALL ( 52 calls)
Called by sum_band:
Called by *egterg:
h_psi : 65.02s CPU 33.44s WALL ( 14525 calls)
g_psi : 0.01s CPU 0.01s WALL ( 546 calls)
cdiaghg : 0.33s CPU 0.17s WALL ( 598 calls)
Called by h_psi:
h_psi:pot : 64.89s CPU 33.38s WALL ( 14525 calls)
h_psi:calbec : 1.78s CPU 1.13s WALL ( 14525 calls)
vloc_psi : 60.60s CPU 30.95s WALL ( 14525 calls)
add_vuspsi : 2.44s CPU 1.26s WALL ( 14525 calls)
General routines
calbec : 2.81s CPU 1.67s WALL ( 29580 calls)
fft : 0.45s CPU 0.24s WALL ( 2290 calls)
ffts : 0.06s CPU 0.03s WALL ( 306 calls)
fftw : 65.17s CPU 33.49s WALL ( 505484 calls)
davcio : 0.19s CPU 0.11s WALL ( 6371 calls)
Parallel routines
PHONON : 1m31.23s CPU 47.18s WALL
INITIALIZATION:
phq_setup : 0.07s CPU 0.04s WALL ( 3 calls)
phq_init : 1.31s CPU 0.71s WALL ( 3 calls)
phq_init : 1.31s CPU 0.71s WALL ( 3 calls)
set_drhoc : 0.62s CPU 0.33s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 3 calls)
init_us_1 : 0.08s CPU 0.06s WALL ( 3 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.92s CPU 0.49s WALL ( 3 calls)
phqscf : 73.14s CPU 37.69s WALL ( 3 calls)
dynmatrix : 0.02s CPU 0.02s WALL ( 3 calls)
phqscf : 73.14s CPU 37.69s WALL ( 3 calls)
solve_linter : 72.73s CPU 37.52s WALL ( 9 calls)
drhodv : 0.38s CPU 0.16s WALL ( 9 calls)
dynmat0 : 0.92s CPU 0.49s WALL ( 3 calls)
dynmat_us : 0.49s CPU 0.25s WALL ( 3 calls)
d2ionq : 0.01s CPU 0.01s WALL ( 3 calls)
dynmatcc : 0.42s CPU 0.23s WALL ( 3 calls)
dynmat_us : 0.49s CPU 0.25s WALL ( 3 calls)
phqscf : 73.14s CPU 37.69s WALL ( 3 calls)
solve_linter : 72.73s CPU 37.52s WALL ( 9 calls)
solve_linter : 72.73s CPU 37.52s WALL ( 9 calls)
dvqpsi_us : 5.26s CPU 2.62s WALL ( 252 calls)
ortho : 0.12s CPU 0.06s WALL ( 1383 calls)
cgsolve : 66.23s CPU 34.08s WALL ( 1383 calls)
incdrhoscf : 6.32s CPU 3.30s WALL ( 1359 calls)
vpsifft : 4.50s CPU 2.40s WALL ( 1011 calls)
dv_of_drho : 0.35s CPU 0.19s WALL ( 123 calls)
mix_pot : 0.06s CPU 0.04s WALL ( 61 calls)
psymdvscf : 0.85s CPU 0.46s WALL ( 55 calls)
dvqpsi_us : 5.26s CPU 2.62s WALL ( 252 calls)
dvqpsi_us_on : 3.97s CPU 1.93s WALL ( 252 calls)
cgsolve : 66.23s CPU 34.08s WALL ( 1383 calls)
ch_psi : 64.41s CPU 33.12s WALL ( 13875 calls)
ch_psi : 64.41s CPU 33.12s WALL ( 13875 calls)
h_psi : 65.02s CPU 33.44s WALL ( 14525 calls)
last : 2.33s CPU 1.21s WALL ( 13875 calls)
h_psi : 65.02s CPU 33.44s WALL ( 14525 calls)
add_vuspsi : 2.44s CPU 1.26s WALL ( 14525 calls)
incdrhoscf : 6.32s CPU 3.30s WALL ( 1359 calls)
General routines
calbec : 2.81s CPU 1.67s WALL ( 29580 calls)
fft : 0.45s CPU 0.24s WALL ( 2290 calls)
ffts : 0.06s CPU 0.03s WALL ( 306 calls)
fftw : 65.17s CPU 33.49s WALL ( 505484 calls)
davcio : 0.19s CPU 0.11s WALL ( 6371 calls)
write_rec : 0.09s CPU 0.06s WALL ( 70 calls)
PHONON : 1m31.23s CPU 47.18s WALL
This run was terminated on: 10:54:54 29Aug2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink