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Correct from ecut 15 to 20 in epw_mob/nscf 

Sligthly increase tol for mobility to speedup
calculations on the test-farm.
This commit is contained in:
sponce 2018-06-19 09:41:32 +01:00
parent 8aac573141
commit 616ace204c
10 changed files with 1066 additions and 935 deletions
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281
test-suite/epw_mob/benchmark.out.SVN.inp=epw1.in.args=3
View File

@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[11447,1],0]: A high-performance Open MPI point-to-point messaging module
[[13855,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -37,7 +37,7 @@ lower performance.
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.0.0 starts on 18Jun2018 at 15:54: 0
Program EPW v.5.0.0 starts on 19Jun2018 at 9:33:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -47,10 +47,9 @@ lower performance.
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
Reading data from directory:
./si.save/
@ -64,7 +63,7 @@ lower performance.
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 211 211 85 2109 2109 531
Sum 295 295 109 3287 3287 725
--
@ -74,8 +73,8 @@ lower performance.
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
kinetic-energy cut-off = 20.0000 Ry
charge density cut-off = 80.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
@ -104,10 +103,10 @@ lower performance.
1 Si 28.0879 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0879 tau( 2) = ( 0.25000 0.25000 0.25000 )
25 Sym.Ops. (with q -> -q+G )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 160.0499 ( 2109 G-vectors) FFT grid: ( 18, 18, 18)
G cutoff = 213.3999 ( 3287 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 64
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
@ -187,9 +186,9 @@ lower performance.
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 0.39s CPU 0.40s WALL
EPW : 0.43s CPU 0.46s WALL
EPW : 0.45s CPU 0.47s WALL
EPW : 0.56s CPU 0.59s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
@ -223,61 +222,157 @@ lower performance.
- All neighbours are found
AMN
k points = 64 in 4 pools
1 of 16 on ionode
2 of 16 on ionode
3 of 16 on ionode
4 of 16 on ionode
5 of 16 on ionode
6 of 16 on ionode
7 of 16 on ionode
8 of 16 on ionode
9 of 16 on ionode
10 of 16 on ionode
11 of 16 on ionode
12 of 16 on ionode
13 of 16 on ionode
14 of 16 on ionode
15 of 16 on ionode
16 of 16 on ionode
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
AMN calculated
MMN
k points = 64 in 4 pools
1 of 16 on ionode
2 of 16 on ionode
3 of 16 on ionode
4 of 16 on ionode
5 of 16 on ionode
6 of 16 on ionode
7 of 16 on ionode
8 of 16 on ionode
9 of 16 on ionode
10 of 16 on ionode
11 of 16 on ionode
12 of 16 on ionode
13 of 16 on ionode
14 of 16 on ionode
15 of 16 on ionode
16 of 16 on ionode
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.04113 0.04113 0.04113) : 2.22844
( 0.04113 -0.04113 -0.04113) : 2.22844
( -0.04113 0.04113 -0.04113) : 2.22844
( -0.04113 -0.04113 0.04113) : 2.22844
( 0.33400 0.33400 0.33400) : 1.84745
( 0.33400 0.16600 0.16600) : 1.84745
( 0.16600 0.33400 0.16600) : 1.84745
( 0.16600 0.16600 0.33400) : 1.84745
( 0.04117 0.04117 0.04117) : 2.23801
( 0.04117 -0.04117 -0.04117) : 2.23801
( -0.04117 0.04117 -0.04117) : 2.23801
( -0.04117 -0.04117 0.04117) : 2.23801
( 0.33383 0.33383 0.33383) : 1.85742
( 0.33383 0.16617 0.16617) : 1.85742
( 0.16617 0.33383 0.16617) : 1.85742
( 0.16617 0.16617 0.33383) : 1.85742
-------------------------------------------------------------------
WANNIER : 1.95s CPU 2.18s WALL ( 1 calls)
WANNIER : 10.15s CPU 10.35s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
@ -286,27 +381,27 @@ lower performance.
Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 0.51s CPU 0.57s WALL ( 1 calls)
kmaps : 1.10s CPU 1.21s WALL ( 1 calls)
Reading interatomic force constants
Read Z*, epsilon
IFC last -0.0033813
IFC last -0.0033824
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000244
Norm of the difference between old and new force-constants: 0.0000252
Imposed crystal ASR
Finished reading ifcs
Symmetries of bravais lattice: 48
Symmetries of crystal: 24
Symmetries of crystal: 48
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 24
Symmetries of small group of q: 48
in addition sym. q -> -q+G:
Number of q in the star = 1
@ -323,40 +418,40 @@ lower performance.
irreducible q point # 2
===================================================================
Symmetries of small group of q: 6
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
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
2 0.500000000 0.500000000 -0.500000000
3 -0.500000000 -0.500000000 -0.500000000
4 0.500000000 -0.500000000 -0.500000000
Dyn mat calculated from ifcs
q( 2 ) = ( 0.5000000 -0.5000000 0.5000000 )
q( 3 ) = ( -0.5000000 0.5000000 0.5000000 )
q( 4 ) = ( 0.5000000 0.5000000 -0.5000000 )
q( 5 ) = ( -0.5000000 -0.5000000 -0.5000000 )
q( 3 ) = ( 0.5000000 0.5000000 -0.5000000 )
q( 4 ) = ( -0.5000000 -0.5000000 -0.5000000 )
q( 5 ) = ( 0.5000000 -0.5000000 -0.5000000 )
===================================================================
irreducible q point # 3
===================================================================
Symmetries of small group of q: 8
Symmetries of small group of q: 16
in addition sym. q -> -q+G:
Number of q in the star = 3
List of q in the star:
1 0.000000000 -1.000000000 0.000000000
2 0.000000000 0.000000000 -1.000000000
3 -1.000000000 0.000000000 0.000000000
2 -1.000000000 0.000000000 0.000000000
3 0.000000000 0.000000000 1.000000000
Dyn mat calculated from ifcs
q( 6 ) = ( 0.0000000 -1.0000000 0.0000000 )
q( 7 ) = ( 0.0000000 0.0000000 -1.0000000 )
q( 8 ) = ( -1.0000000 0.0000000 0.0000000 )
q( 7 ) = ( -1.0000000 0.0000000 0.0000000 )
q( 8 ) = ( 0.0000000 0.0000000 1.0000000 )
Writing epmatq on .epb files
@ -375,9 +470,9 @@ lower performance.
Reading interatomic force constants
Read Z*, epsilon
IFC last -0.0033813
IFC last -0.0033824
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000244
Norm of the difference between old and new force-constants: 0.0000252
Imposed crystal ASR
Finished reading ifcs
@ -386,15 +481,15 @@ lower performance.
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 47Mb
VmPeak = 424Mb
Memory usage: VmHWM = 54Mb
VmPeak = 285Mb
===================================================================
Using q-mesh file: ./LGX.txt
Size of q point mesh for interpolation: 100
Using k-mesh file: ./LGX.txt
Size of k point mesh for interpolation: 200
Max number of k points per pool: 50
Max number of k points per pool: 200
Fermi energy coarse grid = 0.000000 eV
@ -404,44 +499,44 @@ lower performance.
===================================================================
ibndmin = 2 ebndmin = -0.073
ibndmax = 2 ebndmax = 0.067
ibndmin = 2 ebndmin = -0.063
ibndmax = 2 ebndmax = 0.066
Number of ep-matrix elements per pool : 150 ~= 1.17 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 600 ~= 4.69 Kb (@ 8 bytes/ DP)
Progression iq (fine) = 50/ 100
Progression iq (fine) = 100/ 100
===================================================================
Memory usage: VmHWM = 47Mb
VmPeak = 426Mb
Memory usage: VmHWM = 54Mb
VmPeak = 285Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 6.75s CPU 6.91s WALL ( 1 calls)
elphon_wrap : 42.92s CPU 43.85s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 0.20s CPU 0.20s WALL ( 9 calls)
set_drhoc : 0.31s CPU 0.31s WALL ( 9 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 10 calls)
init_us_1 : 0.08s CPU 0.08s WALL ( 10 calls)
init_us_1 : 0.09s CPU 0.09s WALL ( 10 calls)
Electron-Phonon interpolation
ephwann : 0.77s CPU 0.96s WALL ( 1 calls)
ep-interp : 0.50s CPU 0.58s WALL ( 100 calls)
ephwann : 1.71s CPU 2.04s WALL ( 1 calls)
ep-interp : 1.39s CPU 1.60s WALL ( 100 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.01s CPU 0.02s WALL ( 1 calls)
ep: step 1 : 0.00s CPU 0.00s WALL ( 48 calls)
ep: step 2 : 0.03s CPU 0.04s WALL ( 48 calls)
DynW2B : 0.01s CPU 0.00s WALL ( 100 calls)
HamW2B : 0.13s CPU 0.14s WALL ( 5050 calls)
ephW2Bp : 0.14s CPU 0.21s WALL ( 100 calls)
Ham: step 2 : 0.01s CPU 0.03s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 48 calls)
ep: step 2 : 0.07s CPU 0.07s WALL ( 48 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 100 calls)
HamW2B : 0.55s CPU 0.55s WALL ( 20200 calls)
ephW2Bp : 0.14s CPU 0.33s WALL ( 100 calls)
Total program execution
EPW : 9.92s CPU 10.51s WALL
EPW : 55.33s CPU 56.83s WALL
Please consider citing:

265
test-suite/epw_mob/benchmark.out.SVN.inp=epw2.in.args=3
View File

@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[12177,1],0]: A high-performance Open MPI point-to-point messaging module
[[12783,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -37,7 +37,7 @@ lower performance.
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.0.0 starts on 18Jun2018 at 15:54:11
Program EPW v.5.0.0 starts on 19Jun2018 at 9:34:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -47,10 +47,9 @@ lower performance.
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -124,9 +123,9 @@ lower performance.
Reading interatomic force constants
Read Z*, epsilon
IFC last -0.0033813
IFC last -0.0033824
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000244
Norm of the difference between old and new force-constants: 0.0000252
Imposed crystal ASR
Finished reading ifcs
@ -135,70 +134,70 @@ lower performance.
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 20Mb
VmPeak = 382Mb
Memory usage: VmHWM = 17Mb
VmPeak = 239Mb
===================================================================
Using uniform q-mesh: 12 12 12
Size of q point mesh for interpolation: 1728
Using k-mesh file: ./kpt.txt
Size of k point mesh for interpolation: 210
Max number of k points per pool: 54
Max number of k points per pool: 210
Fermi energy coarse grid = 0.000000 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.870322 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.837385 eV
Warning: check if difference with Fermi level fine grid makes sense
===================================================================
ibndmin = 2 ebndmin = 0.425
ibndmax = 6 ebndmax = 0.585
ibndmin = 2 ebndmin = 0.424
ibndmax = 6 ebndmax = 0.580
Number of ep-matrix elements per pool : 4050 ~= 31.64 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 15750 ~= 123.05 Kb (@ 8 bytes/ DP)
Applying a scissor shift of 0.70000 eV to the conduction states
Temperature 300.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 6.842734 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 7.108534 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 6.834626 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 7.075573 eV
Temperature 350.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 6.937842 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 7.024125 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 6.929717 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 6.991149 eV
Temperature 400.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 7.033300 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 6.939489 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 7.025158 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 6.906498 eV
Temperature 450.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 7.129056 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 6.854627 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 7.120898 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 6.821617 eV
Temperature 500.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 7.225073 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 6.769544 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 7.216897 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 6.736516 eV
===================================================================
Scattering rate
@ -206,8 +205,8 @@ lower performance.
Fermi Surface thickness = 1.200000 eV
This is computed with respect to the fine Fermi level 6.870322 eV
Only states between 5.670322 eV and 8.070322 eV will be included
This is computed with respect to the fine Fermi level 6.837385 eV
Only states between 5.637385 eV and 8.037385 eV will be included
Progression iq (fine) = 50/ 1728
Progression iq (fine) = 100/ 1728
@ -235,51 +234,51 @@ lower performance.
Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
===================================================================
300.000 6.8427 0.999995E+13 0.356399E+02 x-axis
0.519178E+02 y-axis
0.180058E+03 z-axis
0.892053E+02 avg
350.000 6.9378 0.999992E+13 0.278301E+02 x-axis
0.392755E+02 y-axis
0.132362E+03 z-axis
0.664892E+02 avg
400.000 7.0333 0.999996E+13 0.224109E+02 x-axis
0.307953E+02 y-axis
0.101125E+03 z-axis
0.514438E+02 avg
450.000 7.1291 0.100001E+14 0.184812E+02 x-axis
0.248510E+02 y-axis
0.797093E+02 z-axis
0.410138E+02 avg
500.000 7.2251 0.999993E+13 0.155295E+02 x-axis
0.205251E+02 y-axis
0.644497E+02 z-axis
0.335015E+02 avg
300.000 6.8346 0.999998E+13 0.123360E+03 x-axis
0.167171E+03 y-axis
0.598026E+03 z-axis
0.296186E+03 avg
350.000 6.9297 0.100000E+14 0.969244E+02 x-axis
0.128078E+03 y-axis
0.451030E+03 z-axis
0.225344E+03 avg
400.000 7.0252 0.999996E+13 0.782412E+02 x-axis
0.101316E+03 y-axis
0.351584E+03 z-axis
0.177047E+03 avg
450.000 7.1209 0.100001E+14 0.645405E+02 x-axis
0.822549E+02 y-axis
0.281517E+03 z-axis
0.142771E+03 avg
500.000 7.2169 0.999995E+13 0.541817E+02 x-axis
0.682095E+02 y-axis
0.230430E+03 z-axis
0.117607E+03 avg
===================================================================
Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
===================================================================
300.000 7.1085 0.999996E+13 0.148688E+03 x-axis
0.310853E+03 y-axis
0.448959E+03 z-axis
0.302833E+03 avg
350.000 7.0241 0.100000E+14 0.107925E+03 x-axis
0.226502E+03 y-axis
0.327013E+03 z-axis
0.220480E+03 avg
400.000 6.9395 0.999999E+13 0.812131E+02 x-axis
0.170671E+03 y-axis
0.245992E+03 z-axis
0.165959E+03 avg
450.000 6.8546 0.100001E+14 0.628794E+02 x-axis
0.132141E+03 y-axis
0.190029E+03 z-axis
0.128350E+03 avg
500.000 6.7695 0.999992E+13 0.498317E+02 x-axis
0.104642E+03 y-axis
0.150113E+03 z-axis
0.101529E+03 avg
300.000 7.0756 0.999999E+13 0.277785E+04 x-axis
0.689615E+04 y-axis
0.910475E+04 z-axis
0.625958E+04 avg
350.000 6.9911 0.999993E+13 0.205769E+04 x-axis
0.479727E+04 y-axis
0.629459E+04 z-axis
0.438319E+04 avg
400.000 6.9065 0.100000E+14 0.156391E+04 x-axis
0.348821E+04 y-axis
0.455296E+04 z-axis
0.320169E+04 avg
450.000 6.8216 0.999996E+13 0.121582E+04 x-axis
0.262570E+04 y-axis
0.341192E+04 z-axis
0.241781E+04 avg
500.000 6.7365 0.999991E+13 0.964199E+03 x-axis
0.203236E+04 y-axis
0.263090E+04 z-axis
0.187582E+04 avg
Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis.
Progression iq (fine) = 1050/ 1728
@ -328,8 +327,8 @@ lower performance.
Creation of the final restart point
===================================================================
Memory usage: VmHWM = 24Mb
VmPeak = 419Mb
Memory usage: VmHWM = 22Mb
VmPeak = 270Mb
===================================================================
@ -337,51 +336,51 @@ lower performance.
Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
===================================================================
300.000 6.8427 0.999995E+13 0.302318E+02 x-axis
0.409336E+02 y-axis
0.142927E+03 z-axis
0.713643E+02 avg
350.000 6.9378 0.999992E+13 0.234440E+02 x-axis
0.307501E+02 y-axis
0.103749E+03 z-axis
0.526477E+02 avg
400.000 7.0333 0.999996E+13 0.187669E+02 x-axis
0.240105E+02 y-axis
0.784785E+02 z-axis
0.404186E+02 avg
450.000 7.1291 0.100001E+14 0.153940E+02 x-axis
0.193251E+02 y-axis
0.613610E+02 z-axis
0.320267E+02 avg
500.000 7.2251 0.999993E+13 0.128726E+02 x-axis
0.159326E+02 y-axis
0.492826E+02 z-axis
0.260292E+02 avg
300.000 6.8346 0.999998E+13 0.108893E+03 x-axis
0.146236E+03 y-axis
0.509982E+03 z-axis
0.255037E+03 avg
350.000 6.9297 0.100000E+14 0.846637E+02 x-axis
0.110872E+03 y-axis
0.379347E+03 z-axis
0.191628E+03 avg
400.000 7.0252 0.999996E+13 0.677335E+02 x-axis
0.870012E+02 y-axis
0.292389E+03 z-axis
0.149041E+03 avg
450.000 7.1209 0.100001E+14 0.554377E+02 x-axis
0.701778E+02 y-axis
0.231941E+03 z-axis
0.119185E+03 avg
500.000 7.2169 0.999995E+13 0.462189E+02 x-axis
0.578807E+02 y-axis
0.188358E+03 z-axis
0.974860E+02 avg
===================================================================
Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
===================================================================
300.000 7.1085 0.999996E+13 0.577905E+02 x-axis
0.883408E+02 y-axis
0.169681E+03 z-axis
0.105271E+03 avg
350.000 7.0241 0.100000E+14 0.418516E+02 x-axis
0.639484E+02 y-axis
0.122815E+03 z-axis
0.762052E+02 avg
400.000 6.9395 0.999999E+13 0.314825E+02 x-axis
0.480813E+02 y-axis
0.922398E+02 z-axis
0.572679E+02 avg
450.000 6.8546 0.100001E+14 0.243933E+02 x-axis
0.372333E+02 y-axis
0.713187E+02 z-axis
0.443151E+02 avg
500.000 6.7695 0.999992E+13 0.193587E+02 x-axis
0.295276E+02 y-axis
0.564615E+02 z-axis
0.351159E+02 avg
300.000 7.0756 0.999999E+13 0.201694E+04 x-axis
0.345670E+04 y-axis
0.345874E+04 z-axis
0.297746E+04 avg
350.000 6.9911 0.999993E+13 0.148742E+04 x-axis
0.254879E+04 y-axis
0.255156E+04 z-axis
0.219593E+04 avg
400.000 6.9065 0.100000E+14 0.112611E+04 x-axis
0.192928E+04 y-axis
0.193252E+04 z-axis
0.166264E+04 avg
450.000 6.8216 0.999996E+13 0.872564E+03 x-axis
0.149457E+04 y-axis
0.149806E+04 z-axis
0.128840E+04 avg
500.000 6.7365 0.999991E+13 0.690049E+03 x-axis
0.118163E+04 y-axis
0.118523E+04 z-axis
0.101897E+04 avg
Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis.
@ -393,16 +392,16 @@ lower performance.
Electron-Phonon interpolation
ephwann : 9.42s CPU 10.82s WALL ( 1 calls)
ep-interp : 9.31s CPU 10.70s WALL ( 1728 calls)
ephwann : 29.75s CPU 33.34s WALL ( 1 calls)
ep-interp : 29.62s CPU 33.21s WALL ( 1728 calls)
DynW2B : 0.09s CPU 0.07s WALL ( 1728 calls)
HamW2B : 2.56s CPU 2.60s WALL ( 93366 calls)
ephW2Bp : 2.84s CPU 4.06s WALL ( 1728 calls)
DynW2B : 0.07s CPU 0.08s WALL ( 1728 calls)
HamW2B : 9.58s CPU 9.93s WALL ( 363090 calls)
ephW2Bp : 2.69s CPU 5.78s WALL ( 1728 calls)
Total program execution
EPW : 9.43s CPU 10.82s WALL
EPW : 29.75s CPU 33.34s WALL
Please consider citing:

179
test-suite/epw_mob/benchmark.out.SVN.inp=epw3.in.args=3
View File

@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[11994,1],0]: A high-performance Open MPI point-to-point messaging module
[[13105,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -37,7 +37,7 @@ lower performance.
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.0.0 starts on 18Jun2018 at 15:54:23
Program EPW v.5.0.0 starts on 19Jun2018 at 9:35: 2
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -47,10 +47,9 @@ lower performance.
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -124,9 +123,9 @@ lower performance.
Reading interatomic force constants
Read Z*, epsilon
IFC last -0.0033813
IFC last -0.0033824
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000244
Norm of the difference between old and new force-constants: 0.0000252
Imposed crystal ASR
Finished reading ifcs
@ -135,71 +134,71 @@ lower performance.
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 20Mb
VmPeak = 382Mb
Memory usage: VmHWM = 17Mb
VmPeak = 239Mb
===================================================================
Using uniform q-mesh: 12 12 12
Size of q point mesh for interpolation: 1728
Using k-mesh file: ./kpt.txt
Size of k point mesh for interpolation: 210
Max number of k points per pool: 54
Max number of k points per pool: 210
Fermi energy coarse grid = 0.000000 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.870322 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.837385 eV
Warning: check if difference with Fermi level fine grid makes sense
===================================================================
ibndmin = 2 ebndmin = 0.425
ibndmax = 6 ebndmax = 0.585
ibndmin = 2 ebndmin = 0.424
ibndmax = 6 ebndmax = 0.580
Number of ep-matrix elements per pool : 4050 ~= 31.64 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 15750 ~= 123.05 Kb (@ 8 bytes/ DP)
Restart from tau_CB: 1728/ 1728
Restart from tau: 1728/ 1728
Temperature 300.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 6.842734 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 7.108534 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 6.834626 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 7.075573 eV
Temperature 350.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 6.937842 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 7.024125 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 6.929717 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 6.991149 eV
Temperature 400.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 7.033300 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 6.939489 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 7.025158 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 6.906498 eV
Temperature 450.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 7.129056 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 6.854627 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 7.120898 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 6.821617 eV
Temperature 500.000 K
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility VB Fermi level 7.225073 eV
Valence band maximum = 6.294255 eV
Conduction band minimum = 7.612370 eV
Mobility CB Fermi level 6.769544 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility VB Fermi level 7.216897 eV
Valence band maximum = 6.286206 eV
Conduction band minimum = 7.579429 eV
Mobility CB Fermi level 6.736516 eV
Temperature 300.000 K
Average over degenerate eigenstates is performed
Average over degenerate eigenstates in CB is performed
@ -232,8 +231,8 @@ lower performance.
Creation of the final restart point
===================================================================
Memory usage: VmHWM = 24Mb
VmPeak = 419Mb
Memory usage: VmHWM = 22Mb
VmPeak = 270Mb
===================================================================
@ -241,51 +240,51 @@ lower performance.
Temp [K] Fermi [eV] Hole density [cm^-3] Hole mobility [cm^2/Vs]
===================================================================
300.000 6.8427 0.999995E+13 0.302318E+02 x-axis
0.409336E+02 y-axis
0.142927E+03 z-axis
0.713643E+02 avg
350.000 6.9378 0.999992E+13 0.234440E+02 x-axis
0.307501E+02 y-axis
0.103749E+03 z-axis
0.526477E+02 avg
400.000 7.0333 0.999996E+13 0.187669E+02 x-axis
0.240105E+02 y-axis
0.784785E+02 z-axis
0.404186E+02 avg
450.000 7.1291 0.100001E+14 0.153940E+02 x-axis
0.193251E+02 y-axis
0.613610E+02 z-axis
0.320267E+02 avg
500.000 7.2251 0.999993E+13 0.128726E+02 x-axis
0.159326E+02 y-axis
0.492826E+02 z-axis
0.260292E+02 avg
300.000 6.8346 0.999998E+13 0.108893E+03 x-axis
0.146236E+03 y-axis
0.509982E+03 z-axis
0.255037E+03 avg
350.000 6.9297 0.100000E+14 0.846637E+02 x-axis
0.110872E+03 y-axis
0.379347E+03 z-axis
0.191628E+03 avg
400.000 7.0252 0.999996E+13 0.677335E+02 x-axis
0.870012E+02 y-axis
0.292389E+03 z-axis
0.149041E+03 avg
450.000 7.1209 0.100001E+14 0.554377E+02 x-axis
0.701778E+02 y-axis
0.231941E+03 z-axis
0.119185E+03 avg
500.000 7.2169 0.999995E+13 0.462189E+02 x-axis
0.578807E+02 y-axis
0.188358E+03 z-axis
0.974860E+02 avg
===================================================================
Temp [K] Fermi [eV] Elec density [cm^-3] Elec mobility [cm^2/Vs]
===================================================================
300.000 7.1085 0.999996E+13 0.577905E+02 x-axis
0.883408E+02 y-axis
0.169681E+03 z-axis
0.105271E+03 avg
350.000 7.0241 0.100000E+14 0.418516E+02 x-axis
0.639484E+02 y-axis
0.122815E+03 z-axis
0.762052E+02 avg
400.000 6.9395 0.999999E+13 0.314825E+02 x-axis
0.480813E+02 y-axis
0.922398E+02 z-axis
0.572679E+02 avg
450.000 6.8546 0.100001E+14 0.243933E+02 x-axis
0.372333E+02 y-axis
0.713187E+02 z-axis
0.443151E+02 avg
500.000 6.7695 0.999992E+13 0.193587E+02 x-axis
0.295276E+02 y-axis
0.564615E+02 z-axis
0.351159E+02 avg
300.000 7.0756 0.999999E+13 0.201694E+04 x-axis
0.345670E+04 y-axis
0.345874E+04 z-axis
0.297746E+04 avg
350.000 6.9911 0.999993E+13 0.148742E+04 x-axis
0.254879E+04 y-axis
0.255156E+04 z-axis
0.219593E+04 avg
400.000 6.9065 0.100000E+14 0.112611E+04 x-axis
0.192928E+04 y-axis
0.193252E+04 z-axis
0.166264E+04 avg
450.000 6.8216 0.999996E+13 0.872564E+03 x-axis
0.149457E+04 y-axis
0.149806E+04 z-axis
0.128840E+04 avg
500.000 6.7365 0.999991E+13 0.690049E+03 x-axis
0.118163E+04 y-axis
0.118523E+04 z-axis
0.101897E+04 avg
Note: Mobility are sorted by ascending values and might not correspond to the expected (x,y,z) axis.
@ -297,16 +296,16 @@ lower performance.
Electron-Phonon interpolation
ephwann : 0.14s CPU 0.15s WALL ( 1 calls)
ep-interp : 0.02s CPU 0.03s WALL ( 1 calls)
ephwann : 0.16s CPU 0.17s WALL ( 1 calls)
ep-interp : 0.04s CPU 0.05s WALL ( 1 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 1 calls)
HamW2B : 0.00s CPU 0.00s WALL ( 108 calls)
ephW2Bp : 0.00s CPU 0.00s WALL ( 1 calls)
HamW2B : 0.01s CPU 0.01s WALL ( 420 calls)
ephW2Bp : 0.00s CPU 0.01s WALL ( 1 calls)
Total program execution
EPW : 0.14s CPU 0.16s WALL
EPW : 0.16s CPU 0.18s WALL
Please consider citing:

157
test-suite/epw_mob/benchmark.out.SVN.inp=epw4.in.args=3
View File

@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[10292,1],0]: A high-performance Open MPI point-to-point messaging module
[[12862,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -37,7 +37,7 @@ lower performance.
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.0.0 starts on 18Jun2018 at 15:54:23
Program EPW v.5.0.0 starts on 19Jun2018 at 9:35: 2
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -47,10 +47,9 @@ lower performance.
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -124,9 +123,9 @@ lower performance.
Reading interatomic force constants
Read Z*, epsilon
IFC last -0.0033813
IFC last -0.0033824
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000244
Norm of the difference between old and new force-constants: 0.0000252
Imposed crystal ASR
Finished reading ifcs
@ -135,15 +134,15 @@ lower performance.
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 20Mb
VmPeak = 382Mb
Memory usage: VmHWM = 17Mb
VmPeak = 239Mb
===================================================================
Using uniform q-mesh: 4 4 4
Size of q point mesh for interpolation: 64
Using uniform k-mesh: 8 8 8
Size of k point mesh for interpolation: 1024
Max number of k points per pool: 256
Max number of k points per pool: 1024
Fermi energy coarse grid = 0.000000 eV
@ -153,11 +152,11 @@ lower performance.
===================================================================
ibndmin = 2 ebndmin = 0.209
ibndmax = 8 ebndmax = 0.794
ibndmin = 2 ebndmin = 0.208
ibndmax = 8 ebndmax = 0.792
Number of ep-matrix elements per pool : 37632 ~= 294.00 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 150528 ~= 1.15 Mb (@ 8 bytes/ DP)
Applying a scissor shift of 0.70000 eV to the conduction states
===================================================================
@ -172,69 +171,69 @@ lower performance.
Phonon-assisted absorption coefficient versus energy
Photon energy (eV), absorption coefficient (cm-1) along x,y,z
0.050000 0.22486068025833E-08 0.21071885329550E-08 0.20519385790725E-08 (cm-1)
0.100000 0.39148643436803E-08 0.36608924457208E-08 0.35763250494697E-08 (cm-1)
0.150000 0.84155550668581E-08 0.78852257789321E-08 0.77124623612898E-08 (cm-1)
0.200000 0.19889102113455E-07 0.18663302897801E-07 0.18260053370776E-07 (cm-1)
0.250000 0.48792752403875E-07 0.45805201534256E-07 0.44814775562224E-07 (cm-1)
0.300000 0.12220890406805E-06 0.11476821722637E-06 0.11228244399308E-06 (cm-1)
0.350000 0.30870253067842E-06 0.29001408898909E-06 0.28374330966821E-06 (cm-1)
0.400000 0.78046364944556E-06 0.73350837729762E-06 0.71764424301926E-06 (cm-1)
0.450000 0.19655202824345E-05 0.18480155526658E-05 0.18080876331184E-05 (cm-1)
0.500000 0.49145354345141E-05 0.46226503302140E-05 0.45229294472983E-05 (cm-1)
0.550000 0.12171541565723E-04 0.11453517305300E-04 0.11206950100168E-04 (cm-1)
0.600000 0.29806478048801E-04 0.28060307099352E-04 0.27457977448801E-04 (cm-1)
0.650000 0.72079027012402E-04 0.67886575561520E-04 0.66434699427494E-04 (cm-1)
0.700000 0.17194747644916E-03 0.16202015215972E-03 0.15857067674413E-03 (cm-1)
0.750000 0.40431590687450E-03 0.38115137555524E-03 0.37308047020198E-03 (cm-1)
0.800000 0.93648832407184E-03 0.88325863917880E-03 0.86467522898375E-03 (cm-1)
0.850000 0.21355588069177E-02 0.20151695038237E-02 0.19730871010788E-02 (cm-1)
0.900000 0.47924789300894E-02 0.45246051580049E-02 0.44309302733363E-02 (cm-1)
0.950000 0.10580163853085E-01 0.99940026499451E-02 0.97891237420643E-02 (cm-1)
1.000000 0.22970887138947E-01 0.21709902133814E-01 0.21269805471962E-01 (cm-1)
1.050000 0.49035081367049E-01 0.46368895793993E-01 0.45440748766477E-01 (cm-1)
1.100000 0.10289340886831E+00 0.97354087693422E-01 0.95432961497571E-01 (cm-1)
1.150000 0.21219828785077E+00 0.20089199666332E+00 0.19699055155590E+00 (cm-1)
1.200000 0.43003537848649E+00 0.40736784356905E+00 0.39959661217898E+00 (cm-1)
1.250000 0.85628689104615E+00 0.81165538587625E+00 0.79647740032471E+00 (cm-1)
1.300000 0.16751016492404E+01 0.15888092370170E+01 0.15597515229861E+01 (cm-1)
1.350000 0.32190808559643E+01 0.30552690413937E+01 0.30007573853358E+01 (cm-1)
1.400000 0.60766031608622E+01 0.57713127741662E+01 0.56711407538600E+01 (cm-1)
1.450000 0.11266896432699E+02 0.10708380686783E+02 0.10528133790427E+02 (cm-1)
1.500000 0.20518454763007E+02 0.19515512505334E+02 0.19198066259907E+02 (cm-1)
1.550000 0.36700370016948E+02 0.34932693586896E+02 0.34385746295041E+02 (cm-1)
1.600000 0.64472732798430E+02 0.61415081233114E+02 0.60493672676997E+02 (cm-1)
1.650000 0.11124021004160E+03 0.10604973237693E+03 0.10453301497987E+03 (cm-1)
1.700000 0.18850972130873E+03 0.17986322796008E+03 0.17742565770806E+03 (cm-1)
1.750000 0.31376474665942E+03 0.29963062809690E+03 0.29580958030042E+03 (cm-1)
1.800000 0.51296948376459E+03 0.49029801714089E+03 0.48446302737574E+03 (cm-1)
1.850000 0.82379875683514E+03 0.78811567362446E+03 0.77944948667146E+03 (cm-1)
1.900000 0.12996467196514E+04 0.12445392452108E+04 0.12320479516300E+04 (cm-1)
1.950000 0.20143925433575E+04 0.19308857696821E+04 0.19134645771177E+04 (cm-1)
2.000000 0.30677913059726E+04 0.29436265397140E+04 0.29202187372302E+04 (cm-1)
2.050000 0.45912159665999E+04 0.44100617536112E+04 0.43799600520439E+04 (cm-1)
2.100000 0.67533126330069E+04 0.64939625451241E+04 0.64573122183390E+04 (cm-1)
2.150000 0.97649669244944E+04 0.94006034606340E+04 0.93591726944881E+04 (cm-1)
2.200000 0.13882843660265E+05 0.13380470612582E+05 0.13338751663169E+05 (cm-1)
2.250000 0.19410690562523E+05 0.18730851177781E+05 0.18697542724967E+05 (cm-1)
2.300000 0.26697623728750E+05 0.25794522154287E+05 0.25784415780949E+05 (cm-1)
2.350000 0.36132763736061E+05 0.34954885787884E+05 0.34991136917763E+05 (cm-1)
2.400000 0.48135873569919E+05 0.46627154527226E+05 0.46743862595337E+05 (cm-1)
2.450000 0.63144044845460E+05 0.61245554772270E+05 0.61490514972814E+05 (cm-1)
2.500000 0.81594940864571E+05 0.79246954851450E+05 0.79684384598360E+05 (cm-1)
2.550000 0.10390756451434E+06 0.10105176530036E+06 0.10176476561020E+06 (cm-1)
2.600000 0.13046189548319E+06 0.12704333456839E+06 0.12813583366477E+06 (cm-1)
2.650000 0.16157896165467E+06 0.15754730294488E+06 0.15914525744734E+06 (cm-1)
2.700000 0.19750292797599E+06 0.19281243881883E+06 0.19506414113249E+06 (cm-1)
2.750000 0.23838659961276E+06 0.23299436075623E+06 0.23606981367187E+06 (cm-1)
2.800000 0.28428138998580E+06 0.27814328663850E+06 0.28223273954114E+06 (cm-1)
2.850000 0.33513238273923E+06 0.32819662258931E+06 0.33350848880193E+06 (cm-1)
2.900000 0.39077872044781E+06 0.38297689775768E+06 0.38973535353901E+06 (cm-1)
2.950000 0.45095926719533E+06 0.44219533699043E+06 0.45063790485709E+06 (cm-1)
3.000000 0.51532335621336E+06 0.50546126666119E+06 0.51583658536098E+06 (cm-1)
0.050000 0.11674604735872E-09 0.12992727067299E-09 0.12340472152923E-09 (cm-1)
0.100000 0.19856094011420E-09 0.22050661460894E-09 0.20913736677562E-09 (cm-1)
0.150000 0.44313902988770E-09 0.48579187166487E-09 0.46144492344113E-09 (cm-1)
0.200000 0.10456997869194E-08 0.11444639571030E-08 0.10879144217567E-08 (cm-1)
0.250000 0.25664007107689E-08 0.28051613532434E-08 0.26675404719269E-08 (cm-1)
0.300000 0.64298094185356E-08 0.70192566851599E-08 0.66764946000744E-08 (cm-1)
0.350000 0.16243607763279E-07 0.17711133740414E-07 0.16851478079556E-07 (cm-1)
0.400000 0.41079881991387E-07 0.44736063215547E-07 0.42578081980396E-07 (cm-1)
0.450000 0.10351869288802E-06 0.11259013462919E-06 0.10719452893948E-06 (cm-1)
0.500000 0.25904198723820E-06 0.28138053965687E-06 0.26798689165672E-06 (cm-1)
0.550000 0.64220951847976E-06 0.69667886435685E-06 0.66374924432607E-06 (cm-1)
0.600000 0.15747020524729E-05 0.17059828316471E-05 0.16259391449875E-05 (cm-1)
0.650000 0.38138886472277E-05 0.41262223004548E-05 0.39341139555006E-05 (cm-1)
0.700000 0.91147453916672E-05 0.98474865587535E-05 0.93927143437128E-05 (cm-1)
0.750000 0.21477358922854E-04 0.23171056350502E-04 0.22110061044905E-04 (cm-1)
0.800000 0.49865344261174E-04 0.53719968750970E-04 0.51282058425504E-04 (cm-1)
0.850000 0.11401792420998E-03 0.12265067348183E-03 0.11713661780621E-03 (cm-1)
0.900000 0.25663702640383E-03 0.27565380404524E-03 0.26338284083595E-03 (cm-1)
0.950000 0.56844060203354E-03 0.60962918676276E-03 0.58277101373366E-03 (cm-1)
1.000000 0.12386368571563E-02 0.13263218558554E-02 0.12685221221114E-02 (cm-1)
1.050000 0.26545478896278E-02 0.28379729559651E-02 0.27157062885545E-02 (cm-1)
1.100000 0.55941827372397E-02 0.59711207038809E-02 0.57169527473585E-02 (cm-1)
1.150000 0.11590672484013E-01 0.12351463326724E-01 0.11832334660723E-01 (cm-1)
1.200000 0.23607241956085E-01 0.25115107190052E-01 0.24073526769986E-01 (cm-1)
1.250000 0.47260236435150E-01 0.50194430478841E-01 0.48141824770201E-01 (cm-1)
1.300000 0.92986368939903E-01 0.98591419470686E-01 0.94619025482789E-01 (cm-1)
1.350000 0.17979703365732E+00 0.19030641263549E+00 0.18275759598417E+00 (cm-1)
1.400000 0.34163332249410E+00 0.36097214642018E+00 0.34688780487851E+00 (cm-1)
1.450000 0.63787269676824E+00 0.67279419171448E+00 0.64699646329378E+00 (cm-1)
1.500000 0.11702861656748E+01 0.12321625305389E+01 0.11857779209359E+01 (cm-1)
1.550000 0.21097396669354E+01 0.22173094390674E+01 0.21354483136663E+01 (cm-1)
1.600000 0.37371884779694E+01 0.39206555803396E+01 0.37788609376196E+01 (cm-1)
1.650000 0.65049974853578E+01 0.68119720224214E+01 0.65709316062266E+01 (cm-1)
1.700000 0.11126229842199E+02 0.11630079807413E+02 0.11227974496923E+02 (cm-1)
1.750000 0.18701078717868E+02 0.19512298401217E+02 0.18854059381967E+02 (cm-1)
1.800000 0.30890745730361E+02 0.32171905453275E+02 0.31114608387993E+02 (cm-1)
1.850000 0.50149340878062E+02 0.52134023015947E+02 0.50467707621657E+02 (cm-1)
1.900000 0.80023232249818E+02 0.83039041176003E+02 0.80462467526740E+02 (cm-1)
1.950000 0.12552410708628E+03 0.13001933910651E+03 0.12611063823957E+03 (cm-1)
2.000000 0.19357628429958E+03 0.20014915799002E+03 0.19433205391878E+03 (cm-1)
2.050000 0.29353022750484E+03 0.30295874674095E+03 0.29446604073050E+03 (cm-1)
2.100000 0.43772282536509E+03 0.45099247085612E+03 0.43882975747483E+03 (cm-1)
2.150000 0.64205146186943E+03 0.66037713053852E+03 0.64329115884783E+03 (cm-1)
2.200000 0.92651446501002E+03 0.95135258951818E+03 0.92781010914327E+03 (cm-1)
2.250000 0.13156570869971E+04 0.13487038691918E+04 0.13168879465589E+04 (cm-1)
2.300000 0.18388520583613E+04 0.18820244004411E+04 0.18398557345573E+04 (cm-1)
2.350000 0.25303393984989E+04 0.25857364764381E+04 0.25309268560280E+04 (cm-1)
2.400000 0.34289536374375E+04 0.34987990426677E+04 0.34289424963609E+04 (cm-1)
2.450000 0.45774791825861E+04 0.46640458865157E+04 0.45767501531651E+04 (cm-1)
2.500000 0.60215963690917E+04 0.61271189949929E+04 0.60201757617580E+04 (cm-1)
2.550000 0.78084106085560E+04 0.79349910752871E+04 0.78065783317873E+04 (cm-1)
2.600000 0.99845927477089E+04 0.10134105744010E+05 0.99830101657957E+04 (cm-1)
2.650000 0.12594197362353E+05 0.12768200956113E+05 0.12594043224701E+05 (cm-1)
2.700000 0.15676264250890E+05 0.15875918200171E+05 0.15679360407107E+05 (cm-1)
2.750000 0.19262344243761E+05 0.19488334654780E+05 0.19271247125253E+05 (cm-1)
2.800000 0.23374121520341E+05 0.23626586233977E+05 0.23392151658583E+05 (cm-1)
2.850000 0.28021329050202E+05 0.28299774700111E+05 0.28052510390210E+05 (cm-1)
2.900000 0.33200169208990E+05 0.33503369532198E+05 0.33249053480512E+05 (cm-1)
2.950000 0.38892454479122E+05 0.39218321187349E+05 0.38963813622259E+05 (cm-1)
3.000000 0.45065668221954E+05 0.45411091005694E+05 0.45164049300567E+05 (cm-1)
===================================================================
Memory usage: VmHWM = 25Mb
VmPeak = 420Mb
Memory usage: VmHWM = 26Mb
VmPeak = 275Mb
===================================================================
@ -246,16 +245,16 @@ lower performance.
Electron-Phonon interpolation
ephwann : 2.19s CPU 2.26s WALL ( 1 calls)
ep-interp : 2.07s CPU 2.14s WALL ( 64 calls)
ephwann : 7.31s CPU 7.54s WALL ( 1 calls)
ep-interp : 7.16s CPU 7.39s WALL ( 64 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 64 calls)
HamW2B : 0.47s CPU 0.48s WALL ( 16640 calls)
ephW2Bp : 0.09s CPU 0.14s WALL ( 64 calls)
HamW2B : 1.74s CPU 1.84s WALL ( 66560 calls)
ephW2Bp : 0.10s CPU 0.23s WALL ( 64 calls)
Total program execution
EPW : 2.19s CPU 2.27s WALL
EPW : 7.31s CPU 7.54s WALL
Please consider citing:

469
test-suite/epw_mob/benchmark.out.SVN.inp=nscf.in.args=1
View File

@ -1,5 +1,15 @@
--------------------------------------------------------------------------
[[14094,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Program PWSCF v.6.3rc starts on 18Jun2018 at 9:41:11
Module: OpenFabrics (openib)
Host: magneto
Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
Program PWSCF v.6.3rc starts on 19Jun2018 at 9:33:23
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -22,17 +32,17 @@
Atomic positions and unit cell read from directory:
./si.save/
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 85 2109 2109 531
Sum 295 295 109 3287 3287 725
bravais-lattice index = 2
@ -42,8 +52,8 @@
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 10.262000 celldm(2)= 0.000000 celldm(3)= 0.000000
@ -76,9 +86,8 @@
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
@ -154,9 +163,9 @@
k( 63) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0312500
k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0312500
Dense grid: 2109 G-vectors FFT dimensions: ( 18, 18, 18)
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 2.29 MB
Estimated max dynamical RAM per process > 3.39 MB
The potential is recalculated from file :
./si.save/charge-density.dat
@ -166,377 +175,377 @@
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-11, avg # of iterations = 21.6
ethr = 1.25E-11, avg # of iterations = 22.8
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 6.9 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev):
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
-5.6888 6.2943 6.2943 6.2943 8.8389 8.8389 8.8389 9.7003
14.1469 14.1469
-5.6980 6.2862 6.2862 6.2862 8.8220 8.8220 8.8220 9.6244
14.0344 14.0344
k =-0.2500 0.2500-0.2500 ( 274 PWs) bands (ev):
k =-0.2500 0.2500-0.2500 ( 401 PWs) bands (ev):
-4.8812 2.3560 5.5217 5.5217 8.3440 9.8001 9.8001 13.2299
13.5811 13.5811
-4.8979 2.3397 5.5156 5.5156 8.2987 9.7747 9.7747 13.1921
13.5140 13.5140
k =-0.5000 0.5000-0.5000 ( 266 PWs) bands (ev):
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
-3.3427 -0.6942 5.0785 5.0785 7.8777 9.6410 9.6410 14.0208
17.0561 17.0561
-3.3645 -0.7089 5.0725 5.0725 7.8144 9.6132 9.6132 14.0024
16.8988 16.8988
k =-0.7500 0.7500-0.7500 ( 274 PWs) bands (ev):
k =-0.7500 0.7500-0.7500 ( 401 PWs) bands (ev):
-4.8812 2.3560 5.5217 5.5217 8.3440 9.8001 9.8001 13.2299
13.5811 13.5811
-4.8979 2.3397 5.5156 5.5156 8.2987 9.7747 9.7747 13.1921
13.5140 13.5140
k = 0.2500 0.2500 0.2500 ( 274 PWs) bands (ev):
k = 0.2500 0.2500 0.2500 ( 401 PWs) bands (ev):
-4.8812 2.3560 5.5217 5.5217 8.3440 9.8001 9.8001 13.2299
13.5811 13.5811
-4.8979 2.3397 5.5156 5.5156 8.2987 9.7747 9.7747 13.1921
13.5140 13.5140
k = 0.0000 0.5000 0.0000 ( 258 PWs) bands (ev):
k = 0.0000 0.5000 0.0000 ( 415 PWs) bands (ev):
-4.5902 2.7874 4.3836 4.3836 7.4219 9.4661 12.0837 12.0837
14.4412 15.3766
-4.6161 2.7556 4.3765 4.3765 7.3968 9.4094 12.0454 12.0454
14.3485 15.2562
k =-0.2500 0.7500-0.2500 ( 262 PWs) bands (ev):
k =-0.2500 0.7500-0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.5000 1.0000-0.5000 ( 264 PWs) bands (ev):
k =-0.5000 1.0000-0.5000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k = 0.5000 0.5000 0.5000 ( 266 PWs) bands (ev):
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.3427 -0.6942 5.0785 5.0785 7.8777 9.6410 9.6410 14.0208
17.0561 17.0561
-3.3645 -0.7089 5.0725 5.0725 7.8144 9.6132 9.6132 14.0024
16.8988 16.8988
k = 0.2500 0.7500 0.2500 ( 262 PWs) bands (ev):
k = 0.2500 0.7500 0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k = 0.0000 1.0000 0.0000 ( 254 PWs) bands (ev):
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
-1.5195 -1.5195 3.4137 3.4137 7.0154 7.0154 16.4171 16.4171
17.5308 17.5308
-1.5512 -1.5512 3.4100 3.4100 6.9816 6.9816 16.3778 16.3778
17.3659 17.3659
k =-0.2500 1.2500-0.2500 ( 262 PWs) bands (ev):
k =-0.2500 1.2500-0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k = 0.7500 0.7500 0.7500 ( 274 PWs) bands (ev):
k = 0.7500 0.7500 0.7500 ( 401 PWs) bands (ev):
-4.8812 2.3560 5.5217 5.5217 8.3440 9.8001 9.8001 13.2299
13.5811 13.5811
-4.8979 2.3397 5.5156 5.5156 8.2987 9.7747 9.7747 13.1921
13.5140 13.5140
k = 0.5000 1.0000 0.5000 ( 264 PWs) bands (ev):
k = 0.5000 1.0000 0.5000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k = 0.2500 1.2500 0.2500 ( 262 PWs) bands (ev):
k = 0.2500 1.2500 0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k = 0.0000 1.5000 0.0000 ( 258 PWs) bands (ev):
k = 0.0000 1.5000 0.0000 ( 415 PWs) bands (ev):
-4.5902 2.7874 4.3836 4.3836 7.4219 9.4661 12.0837 12.0837
14.4412 15.3766
-4.6161 2.7556 4.3765 4.3765 7.3968 9.4094 12.0454 12.0454
14.3485 15.2562
k =-0.2500-0.2500 0.2500 ( 274 PWs) bands (ev):
k =-0.2500-0.2500 0.2500 ( 401 PWs) bands (ev):
-4.8812 2.3560 5.5217 5.5217 8.3440 9.8001 9.8001 13.2299
13.5811 13.5811
-4.8979 2.3397 5.5156 5.5156 8.2987 9.7747 9.7747 13.1921
13.5140 13.5140
k =-0.5000 0.0000 0.0000 ( 258 PWs) bands (ev):
k =-0.5000 0.0000 0.0000 ( 415 PWs) bands (ev):
-4.5902 2.7874 4.3836 4.3836 7.4219 9.4661 12.0837 12.0837
14.4412 15.3766
-4.6161 2.7556 4.3765 4.3765 7.3968 9.4094 12.0454 12.0454
14.3485 15.2562
k =-0.7500 0.2500-0.2500 ( 262 PWs) bands (ev):
k =-0.7500 0.2500-0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-1.0000 0.5000-0.5000 ( 264 PWs) bands (ev):
k =-1.0000 0.5000-0.5000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k = 0.0000 0.0000 0.5000 ( 258 PWs) bands (ev):
k = 0.0000 0.0000 0.5000 ( 415 PWs) bands (ev):
-4.5902 2.7874 4.3836 4.3836 7.4219 9.4661 12.0837 12.0837
14.4412 15.3766
-4.6161 2.7556 4.3765 4.3765 7.3968 9.4094 12.0454 12.0454
14.3485 15.2562
k =-0.2500 0.2500 0.2500 ( 274 PWs) bands (ev):
k =-0.2500 0.2500 0.2500 ( 401 PWs) bands (ev):
-4.8812 2.3560 5.5217 5.5217 8.3440 9.8001 9.8001 13.2299
13.5811 13.5811
-4.8979 2.3397 5.5156 5.5156 8.2987 9.7747 9.7747 13.1921
13.5140 13.5140
k =-0.5000 0.5000 0.0000 ( 264 PWs) bands (ev):
k =-0.5000 0.5000 0.0000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k =-0.7500 0.7500-0.2500 ( 262 PWs) bands (ev):
k =-0.7500 0.7500-0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k = 0.2500 0.2500 0.7500 ( 262 PWs) bands (ev):
k = 0.2500 0.2500 0.7500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k = 0.0000 0.5000 0.5000 ( 264 PWs) bands (ev):
k = 0.0000 0.5000 0.5000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k =-0.2500 0.7500 0.2500 ( 262 PWs) bands (ev):
k =-0.2500 0.7500 0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.5000 1.0000 0.0000 ( 264 PWs) bands (ev):
k =-0.5000 1.0000 0.0000 ( 412 PWs) bands (ev):
-1.3618 -1.3618 2.4108 2.4108 10.6004 10.6004 11.3137 11.3137
16.9988 16.9988
-1.3865 -1.3865 2.4073 2.4073 10.5651 10.5651 11.2729 11.2729
16.9007 16.9007
k = 0.5000 0.5000 1.0000 ( 264 PWs) bands (ev):
k = 0.5000 0.5000 1.0000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k = 0.2500 0.7500 0.7500 ( 262 PWs) bands (ev):
k = 0.2500 0.7500 0.7500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k = 0.0000 1.0000 0.5000 ( 264 PWs) bands (ev):
k = 0.0000 1.0000 0.5000 ( 412 PWs) bands (ev):
-1.3618 -1.3618 2.4108 2.4108 10.6004 10.6004 11.3137 11.3137
16.9988 16.9988
-1.3865 -1.3865 2.4073 2.4073 10.5651 10.5651 11.2729 11.2729
16.9007 16.9007
k =-0.2500 1.2500 0.2500 ( 262 PWs) bands (ev):
k =-0.2500 1.2500 0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.5000-0.5000 0.5000 ( 266 PWs) bands (ev):
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
-3.3427 -0.6942 5.0785 5.0785 7.8777 9.6410 9.6410 14.0208
17.0561 17.0561
-3.3645 -0.7089 5.0725 5.0725 7.8144 9.6132 9.6132 14.0024
16.8988 16.8988
k =-0.7500-0.2500 0.2500 ( 262 PWs) bands (ev):
k =-0.7500-0.2500 0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-1.0000 0.0000 0.0000 ( 254 PWs) bands (ev):
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
-1.5195 -1.5195 3.4137 3.4137 7.0154 7.0154 16.4171 16.4171
17.5308 17.5308
-1.5512 -1.5512 3.4100 3.4100 6.9816 6.9816 16.3778 16.3778
17.3659 17.3659
k =-1.2500 0.2500-0.2500 ( 262 PWs) bands (ev):
k =-1.2500 0.2500-0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.2500-0.2500 0.7500 ( 262 PWs) bands (ev):
k =-0.2500-0.2500 0.7500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.5000 0.0000 0.5000 ( 264 PWs) bands (ev):
k =-0.5000 0.0000 0.5000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k =-0.7500 0.2500 0.2500 ( 262 PWs) bands (ev):
k =-0.7500 0.2500 0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-1.0000 0.5000 0.0000 ( 264 PWs) bands (ev):
k =-1.0000 0.5000 0.0000 ( 412 PWs) bands (ev):
-1.3618 -1.3618 2.4108 2.4108 10.6004 10.6004 11.3137 11.3137
16.9988 16.9988
-1.3865 -1.3865 2.4073 2.4073 10.5651 10.5651 11.2729 11.2729
16.9007 16.9007
k = 0.0000 0.0000 1.0000 ( 254 PWs) bands (ev):
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
-1.5195 -1.5195 3.4137 3.4137 7.0154 7.0154 16.4171 16.4171
17.5308 17.5308
-1.5512 -1.5512 3.4100 3.4100 6.9816 6.9816 16.3778 16.3778
17.3659 17.3659
k =-0.2500 0.2500 0.7500 ( 262 PWs) bands (ev):
k =-0.2500 0.2500 0.7500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.5000 0.5000 0.5000 ( 266 PWs) bands (ev):
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.3427 -0.6942 5.0785 5.0785 7.8777 9.6410 9.6410 14.0208
17.0561 17.0561
-3.3645 -0.7089 5.0725 5.0725 7.8144 9.6132 9.6132 14.0024
16.8988 16.8988
k =-0.7500 0.7500 0.2500 ( 262 PWs) bands (ev):
k =-0.7500 0.7500 0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k = 0.2500 0.2500 1.2500 ( 262 PWs) bands (ev):
k = 0.2500 0.2500 1.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k = 0.0000 0.5000 1.0000 ( 264 PWs) bands (ev):
k = 0.0000 0.5000 1.0000 ( 412 PWs) bands (ev):
-1.3618 -1.3618 2.4108 2.4108 10.6004 10.6004 11.3137 11.3137
16.9988 16.9988
-1.3865 -1.3865 2.4073 2.4073 10.5651 10.5651 11.2729 11.2729
16.9007 16.9007
k =-0.2500 0.7500 0.7500 ( 262 PWs) bands (ev):
k =-0.2500 0.7500 0.7500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.5000 1.0000 0.5000 ( 264 PWs) bands (ev):
k =-0.5000 1.0000 0.5000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k =-0.7500-0.7500 0.7500 ( 274 PWs) bands (ev):
k =-0.7500-0.7500 0.7500 ( 401 PWs) bands (ev):
-4.8812 2.3560 5.5217 5.5217 8.3440 9.8001 9.8001 13.2299
13.5811 13.5811
-4.8979 2.3397 5.5156 5.5156 8.2987 9.7747 9.7747 13.1921
13.5140 13.5140
k =-1.0000-0.5000 0.5000 ( 264 PWs) bands (ev):
k =-1.0000-0.5000 0.5000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k =-1.2500-0.2500 0.2500 ( 262 PWs) bands (ev):
k =-1.2500-0.2500 0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-1.5000 0.0000 0.0000 ( 258 PWs) bands (ev):
k =-1.5000 0.0000 0.0000 ( 415 PWs) bands (ev):
-4.5902 2.7874 4.3836 4.3836 7.4219 9.4661 12.0837 12.0837
14.4412 15.3766
-4.6161 2.7556 4.3765 4.3765 7.3968 9.4094 12.0454 12.0454
14.3485 15.2562
k =-0.5000-0.5000 1.0000 ( 264 PWs) bands (ev):
k =-0.5000-0.5000 1.0000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k =-0.7500-0.2500 0.7500 ( 262 PWs) bands (ev):
k =-0.7500-0.2500 0.7500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-1.0000 0.0000 0.5000 ( 264 PWs) bands (ev):
k =-1.0000 0.0000 0.5000 ( 412 PWs) bands (ev):
-1.3618 -1.3618 2.4108 2.4108 10.6004 10.6004 11.3137 11.3137
16.9988 16.9988
-1.3865 -1.3865 2.4073 2.4073 10.5651 10.5651 11.2729 11.2729
16.9007 16.9007
k =-1.2500 0.2500 0.2500 ( 262 PWs) bands (ev):
k =-1.2500 0.2500 0.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.2500-0.2500 1.2500 ( 262 PWs) bands (ev):
k =-0.2500-0.2500 1.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.5000 0.0000 1.0000 ( 264 PWs) bands (ev):
k =-0.5000 0.0000 1.0000 ( 412 PWs) bands (ev):
-1.3618 -1.3618 2.4108 2.4108 10.6004 10.6004 11.3137 11.3137
16.9988 16.9988
-1.3865 -1.3865 2.4073 2.4073 10.5651 10.5651 11.2729 11.2729
16.9007 16.9007
k =-0.7500 0.2500 0.7500 ( 262 PWs) bands (ev):
k =-0.7500 0.2500 0.7500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-1.0000 0.5000 0.5000 ( 264 PWs) bands (ev):
k =-1.0000 0.5000 0.5000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k = 0.0000 0.0000 1.5000 ( 258 PWs) bands (ev):
k = 0.0000 0.0000 1.5000 ( 415 PWs) bands (ev):
-4.5902 2.7874 4.3836 4.3836 7.4219 9.4661 12.0837 12.0837
14.4412 15.3766
-4.6161 2.7556 4.3765 4.3765 7.3968 9.4094 12.0454 12.0454
14.3485 15.2562
k =-0.2500 0.2500 1.2500 ( 262 PWs) bands (ev):
k =-0.2500 0.2500 1.2500 ( 412 PWs) bands (ev):
-2.9519 -0.0945 2.7358 4.0648 7.8270 10.7799 12.0769 12.2523
16.5632 16.9947
-2.9785 -0.1174 2.7284 4.0601 7.7925 10.7369 12.0275 12.2057
16.5096 16.8719
k =-0.5000 0.5000 1.0000 ( 264 PWs) bands (ev):
k =-0.5000 0.5000 1.0000 ( 407 PWs) bands (ev):
-3.6329 0.8133 2.5127 4.9474 8.7626 11.0843 11.4898 12.4609
12.8459 15.9816
-3.6531 0.7863 2.5088 4.9428 8.7206 11.0577 11.4359 12.4164
12.7642 15.9292
k =-0.7500 0.7500 0.7500 ( 274 PWs) bands (ev):
k =-0.7500 0.7500 0.7500 ( 401 PWs) bands (ev):
-4.8812 2.3560 5.5217 5.5217 8.3440 9.8001 9.8001 13.2299
13.5811 13.5811
-4.8979 2.3397 5.5156 5.5156 8.2987 9.7747 9.7747 13.1921
13.5140 13.5140
highest occupied, lowest unoccupied level (ev): 6.2943 7.0154
highest occupied, lowest unoccupied level (ev): 6.2862 6.9816
Writing output data file si.save/
init_run : 0.09s CPU 0.09s WALL ( 1 calls)
electrons : 3.99s CPU 2.34s WALL ( 1 calls)
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 6.39s CPU 6.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.08s CPU 0.08s WALL ( 1 calls)
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 3.99s CPU 2.34s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls)
c_bands : 6.39s CPU 6.48s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 64 calls)
cegterg : 3.65s CPU 2.17s WALL ( 94 calls)
cegterg : 5.91s CPU 5.99s WALL ( 96 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.51s CPU 1.50s WALL ( 1538 calls)
g_psi : 0.03s CPU 0.01s WALL ( 1380 calls)
cdiaghg : 0.86s CPU 0.51s WALL ( 1444 calls)
h_psi : 5.28s CPU 5.33s WALL ( 1616 calls)
g_psi : 0.05s CPU 0.05s WALL ( 1456 calls)
cdiaghg : 0.48s CPU 0.50s WALL ( 1520 calls)
Called by h_psi:
h_psi:pot : 2.50s CPU 1.49s WALL ( 1538 calls)
h_psi:calbec : 0.10s CPU 0.08s WALL ( 1538 calls)
vloc_psi : 2.25s CPU 1.32s WALL ( 1538 calls)
add_vuspsi : 0.14s CPU 0.08s WALL ( 1538 calls)
h_psi:pot : 5.27s CPU 5.32s WALL ( 1616 calls)
h_psi:calbec : 0.13s CPU 0.13s WALL ( 1616 calls)
vloc_psi : 5.01s CPU 5.06s WALL ( 1616 calls)
add_vuspsi : 0.13s CPU 0.13s WALL ( 1616 calls)
General routines
calbec : 0.10s CPU 0.08s WALL ( 1538 calls)
fft : 0.00s CPU 0.00s WALL ( 12 calls)
fftw : 2.00s CPU 1.16s WALL ( 19092 calls)
davcio : 0.00s CPU 0.00s WALL ( 128 calls)
calbec : 0.13s CPU 0.12s WALL ( 1616 calls)
fft : 0.01s CPU 0.01s WALL ( 12 calls)
fftw : 4.67s CPU 4.70s WALL ( 19860 calls)
davcio : 0.00s CPU 0.01s WALL ( 128 calls)
Parallel routines
PWSCF : 6.81s CPU 6.92s WALL
PWSCF : 4.22s CPU 2.55s WALL
This run was terminated on: 9:41:13 18Jun2018
This run was terminated on: 9:33:30 19Jun2018
=------------------------------------------------------------------------------=
JOB DONE.

514
test-suite/epw_mob/benchmark.out.SVN.inp=ph.in.args=2
View File

@ -1,5 +1,15 @@
--------------------------------------------------------------------------
[[15270,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Program PHONON v.6.3rc starts on 18Jun2018 at 9:27:45
Module: OpenFabrics (openib)
Host: magneto
Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
Program PHONON v.6.3rc starts on 19Jun2018 at 9:32:39
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -21,12 +31,12 @@
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 295 295 91 3287 3287 609
Dynamical matrices for ( 2, 2, 2) uniform grid of q-points
@ -77,7 +87,7 @@
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
@ -115,7 +125,7 @@
Alpha used in Ewald sum = 0.8000
PHONON : 0.74s CPU 0.65s WALL
PHONON : 0.57s CPU 0.59s WALL
Electric Fields Calculation
@ -123,59 +133,59 @@
iter # 1 total cpu time : 2.1 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.126E-07
iter # 2 total cpu time : 2.5 secs av.it.: 9.6
iter # 2 total cpu time : 2.8 secs av.it.: 9.6
thresh= 7.159E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.057E-08
iter # 3 total cpu time : 2.9 secs av.it.: 9.5
iter # 3 total cpu time : 3.5 secs av.it.: 9.5
thresh= 2.014E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.278E-09
iter # 4 total cpu time : 3.3 secs av.it.: 9.5
iter # 4 total cpu time : 4.2 secs av.it.: 9.5
thresh= 5.726E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.109E-11
iter # 5 total cpu time : 3.7 secs av.it.: 9.9
thresh= 4.592E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.431E-14
iter # 5 total cpu time : 4.9 secs av.it.: 9.9
thresh= 4.592E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.432E-14
iter # 6 total cpu time : 4.1 secs av.it.: 9.2
thresh= 1.559E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.357E-15
iter # 6 total cpu time : 5.6 secs av.it.: 9.2
thresh= 1.559E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.358E-15
End of electric fields calculation
Dielectric constant in cartesian axis
( 23.418975428 0.000000000 0.000000000 )
( 0.000000000 23.418975428 -0.000000000 )
( 0.000000000 -0.000000000 23.418975428 )
( 23.418975390 0.000000000 0.000000000 )
( 0.000000000 23.418975390 -0.000000000 )
( 0.000000000 -0.000000000 23.418975390 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( -1.16174 -0.00000 -0.00000 )
Ey ( -0.00000 -1.16174 0.00000 )
Ez ( -0.00000 0.00000 -1.16174 )
Ez ( 0.00000 0.00000 -1.16174 )
atom 2 Si
Ex ( -1.16174 -0.00000 0.00000 )
Ey ( 0.00000 -1.16174 0.00000 )
Ez ( -0.00000 -0.00000 -1.16174 )
Ex ( -1.16174 0.00000 -0.00000 )
Ey ( -0.00000 -1.16174 0.00000 )
Ez ( 0.00000 0.00000 -1.16174 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 4.7 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.029E-08
iter # 1 total cpu time : 6.5 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.017E-08
iter # 2 total cpu time : 5.1 secs av.it.: 9.5
thresh= 2.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.454E-09
iter # 2 total cpu time : 7.3 secs av.it.: 9.5
thresh= 2.649E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.441E-09
iter # 3 total cpu time : 5.6 secs av.it.: 9.4
thresh= 3.813E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.768E-11
iter # 3 total cpu time : 8.0 secs av.it.: 9.3
thresh= 3.797E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.761E-11
iter # 4 total cpu time : 6.0 secs av.it.: 9.3
thresh= 8.227E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.481E-13
iter # 4 total cpu time : 8.7 secs av.it.: 9.4
thresh= 8.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.504E-13
iter # 5 total cpu time : 6.5 secs av.it.: 9.5
thresh= 4.981E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-15
iter # 5 total cpu time : 9.4 secs av.it.: 9.5
thresh= 5.004E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.626E-15
End of self-consistent calculation
@ -186,73 +196,73 @@
Self-consistent Calculation
iter # 1 total cpu time : 6.9 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.989E-08
iter # 1 total cpu time : 10.0 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.982E-08
iter # 2 total cpu time : 7.3 secs av.it.: 9.8
thresh= 2.234E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.054E-09
iter # 2 total cpu time : 10.7 secs av.it.: 10.0
thresh= 2.232E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.033E-09
iter # 3 total cpu time : 7.8 secs av.it.: 9.9
thresh= 4.532E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.908E-11
iter # 3 total cpu time : 11.5 secs av.it.: 9.9
thresh= 4.509E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.872E-11
iter # 4 total cpu time : 8.2 secs av.it.: 10.2
thresh= 9.954E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.769E-13
iter # 4 total cpu time : 12.2 secs av.it.: 10.1
thresh= 9.936E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.741E-13
iter # 5 total cpu time : 8.7 secs av.it.: 10.1
thresh= 5.262E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-15
iter # 5 total cpu time : 13.0 secs av.it.: 10.0
thresh= 5.235E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.892E-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
( 23.418975428 0.000000000 0.000000000 )
( 0.000000000 23.418975428 -0.000000000 )
( 0.000000000 -0.000000000 23.418975428 )
( 23.418975390 0.000000000 0.000000000 )
( 0.000000000 23.418975390 -0.000000000 )
( 0.000000000 -0.000000000 23.418975390 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( -1.16174 -0.00000 -0.00000 )
Ey ( -0.00000 -1.16174 0.00000 )
Ez ( -0.00000 0.00000 -1.16174 )
Ez ( 0.00000 0.00000 -1.16174 )
atom 2 Si
Ex ( -1.16174 -0.00000 0.00000 )
Ey ( 0.00000 -1.16174 0.00000 )
Ez ( -0.00000 -0.00000 -1.16174 )
Ex ( -1.16174 0.00000 -0.00000 )
Ey ( -0.00000 -1.16174 0.00000 )
Ez ( 0.00000 0.00000 -1.16174 )
Effective charges (d P / du) in cartesian axis
atom 1 Si
Px ( -1.16193 -0.00000 0.00000 )
Py ( -0.00000 -1.16193 -0.00000 )
Pz ( 0.00000 -0.00000 -1.16193 )
Px ( -1.16194 -0.00000 -0.00000 )
Py ( -0.00000 -1.16194 0.00000 )
Pz ( -0.00000 0.00000 -1.16194 )
atom 2 Si
Px ( -1.16193 0.00000 -0.00000 )
Py ( 0.00000 -1.16193 0.00000 )
Pz ( 0.00000 0.00000 -1.16193 )
Px ( -1.16194 -0.00000 -0.00000 )
Py ( -0.00000 -1.16194 -0.00000 )
Pz ( 0.00000 0.00000 -1.16194 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.121939 [THz] = -4.067446 [cm-1]
freq ( 2) = -0.121939 [THz] = -4.067446 [cm-1]
freq ( 3) = -0.121939 [THz] = -4.067446 [cm-1]
freq ( 4) = 15.668955 [THz] = 522.660081 [cm-1]
freq ( 5) = 15.668955 [THz] = 522.660081 [cm-1]
freq ( 6) = 15.668955 [THz] = 522.660081 [cm-1]
freq ( 1) = -0.131906 [THz] = -4.399901 [cm-1]
freq ( 2) = -0.131906 [THz] = -4.399901 [cm-1]
freq ( 3) = -0.131906 [THz] = -4.399901 [cm-1]
freq ( 4) = 15.668907 [THz] = 522.658464 [cm-1]
freq ( 5) = 15.668907 [THz] = 522.658464 [cm-1]
freq ( 6) = 15.668907 [THz] = 522.658464 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = -4.1 [cm-1] --> T_1u G_15 G_4- I
freq ( 1 - 3) = -4.4 [cm-1] --> T_1u G_15 G_4- I
freq ( 4 - 6) = 522.7 [cm-1] --> T_2g G_25' G_5+ R
Calculation of q = 0.5000000 -0.5000000 0.5000000
@ -260,12 +270,12 @@
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 295 295 121 3287 3287 869
Title:
--
@ -365,7 +375,7 @@
ethr = 1.25E-10, avg # of iterations = 10.7
total cpu time spent up to now is 0.6 secs
total cpu time spent up to now is 0.9 secs
End of band structure calculation
@ -516,7 +526,7 @@
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
13 Sym.Ops. (with q -> -q+G )
@ -551,7 +561,7 @@
Alpha used in Ewald sum = 0.8000
PHONON : 16.64s CPU 9.75s WALL
PHONON : 13.70s CPU 14.13s WALL
@ -559,23 +569,23 @@
Self-consistent Calculation
iter # 1 total cpu time : 10.0 secs av.it.: 5.2
iter # 1 total cpu time : 14.4 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.340E-05
iter # 2 total cpu time : 10.2 secs av.it.: 8.3
thresh= 3.661E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.119E-05
iter # 2 total cpu time : 14.8 secs av.it.: 8.3
thresh= 3.660E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.118E-05
iter # 3 total cpu time : 10.3 secs av.it.: 7.6
thresh= 3.345E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E-09
iter # 3 total cpu time : 15.1 secs av.it.: 7.5
thresh= 3.344E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.864E-09
iter # 4 total cpu time : 10.5 secs av.it.: 8.5
thresh= 4.337E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.175E-11
iter # 4 total cpu time : 15.4 secs av.it.: 8.5
thresh= 4.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.103E-11
iter # 5 total cpu time : 10.7 secs av.it.: 8.2
thresh= 5.634E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.351E-13
iter # 5 total cpu time : 15.8 secs av.it.: 8.2
thresh= 5.570E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.491E-13
iter # 6 total cpu time : 11.0 secs av.it.: 8.0
thresh= 8.574E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.252E-15
iter # 6 total cpu time : 16.1 secs av.it.: 8.0
thresh= 8.655E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.396E-15
End of self-consistent calculation
@ -586,26 +596,26 @@
Self-consistent Calculation
iter # 1 total cpu time : 11.2 secs av.it.: 6.2
iter # 1 total cpu time : 16.5 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.161E-04
iter # 2 total cpu time : 11.4 secs av.it.: 8.5
thresh= 1.470E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.130E-04
iter # 2 total cpu time : 16.8 secs av.it.: 8.5
thresh= 1.470E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.131E-04
iter # 3 total cpu time : 11.6 secs av.it.: 7.6
thresh= 2.670E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.033E-08
iter # 3 total cpu time : 17.2 secs av.it.: 7.6
thresh= 2.670E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.019E-08
iter # 4 total cpu time : 11.8 secs av.it.: 8.4
thresh= 2.008E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-09
iter # 4 total cpu time : 17.5 secs av.it.: 8.4
thresh= 2.005E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-09
iter # 5 total cpu time : 12.0 secs av.it.: 8.7
thresh= 3.467E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-10
iter # 5 total cpu time : 17.9 secs av.it.: 8.6
thresh= 3.443E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.206E-10
iter # 6 total cpu time : 12.2 secs av.it.: 8.5
thresh= 1.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.174E-13
iter # 6 total cpu time : 18.2 secs av.it.: 8.5
thresh= 1.098E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.123E-13
iter # 7 total cpu time : 12.4 secs av.it.: 8.4
thresh= 5.633E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.903E-15
iter # 7 total cpu time : 18.6 secs av.it.: 8.5
thresh= 5.588E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.524E-15
End of self-consistent calculation
@ -616,23 +626,23 @@
Self-consistent Calculation
iter # 1 total cpu time : 12.7 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.926E-07
iter # 1 total cpu time : 19.2 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.927E-07
iter # 2 total cpu time : 13.2 secs av.it.: 9.6
thresh= 7.018E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.203E-08
iter # 2 total cpu time : 19.9 secs av.it.: 9.5
thresh= 7.019E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.209E-08
iter # 3 total cpu time : 13.6 secs av.it.: 9.4
thresh= 2.050E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.086E-10
iter # 3 total cpu time : 20.7 secs av.it.: 9.2
thresh= 2.052E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.084E-10
iter # 4 total cpu time : 14.0 secs av.it.: 9.2
thresh= 1.757E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.978E-13
iter # 4 total cpu time : 21.4 secs av.it.: 9.3
thresh= 1.756E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.023E-13
iter # 5 total cpu time : 14.5 secs av.it.: 9.4
thresh= 7.732E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.607E-14
iter # 5 total cpu time : 22.2 secs av.it.: 9.3
thresh= 7.761E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.599E-14
iter # 6 total cpu time : 14.9 secs av.it.: 9.2
thresh= 1.267E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.934E-16
iter # 6 total cpu time : 22.9 secs av.it.: 9.2
thresh= 1.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.952E-16
End of self-consistent calculation
@ -643,28 +653,28 @@
Self-consistent Calculation
iter # 1 total cpu time : 15.3 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.375E-08
iter # 1 total cpu time : 23.5 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.370E-08
iter # 2 total cpu time : 15.7 secs av.it.: 9.8
thresh= 2.318E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.704E-09
iter # 2 total cpu time : 24.3 secs av.it.: 9.8
thresh= 2.317E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-09
iter # 3 total cpu time : 16.1 secs av.it.: 9.8
thresh= 4.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.055E-10
iter # 3 total cpu time : 25.0 secs av.it.: 9.7
thresh= 4.121E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.051E-10
iter # 4 total cpu time : 16.6 secs av.it.: 9.9
thresh= 1.027E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.361E-13
iter # 4 total cpu time : 25.8 secs av.it.: 9.9
thresh= 1.025E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.361E-13
iter # 5 total cpu time : 17.0 secs av.it.: 9.8
iter # 5 total cpu time : 26.6 secs av.it.: 9.8
thresh= 7.322E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.379E-14
iter # 6 total cpu time : 17.5 secs av.it.: 10.0
thresh= 1.174E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.670E-17
iter # 6 total cpu time : 27.4 secs av.it.: 10.1
thresh= 1.174E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.556E-17
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
@ -677,21 +687,21 @@
q = ( 0.500000000 -0.500000000 0.500000000 )
**************************************************************************
freq ( 1) = 3.084659 [THz] = 102.893153 [cm-1]
freq ( 2) = 3.084659 [THz] = 102.893153 [cm-1]
freq ( 3) = 11.454478 [THz] = 382.080243 [cm-1]
freq ( 4) = 12.264230 [THz] = 409.090690 [cm-1]
freq ( 5) = 14.744408 [THz] = 491.820519 [cm-1]
freq ( 6) = 14.744408 [THz] = 491.820519 [cm-1]
freq ( 1) = 3.084677 [THz] = 102.893759 [cm-1]
freq ( 2) = 3.084677 [THz] = 102.893759 [cm-1]
freq ( 3) = 11.454494 [THz] = 382.080789 [cm-1]
freq ( 4) = 12.264228 [THz] = 409.090616 [cm-1]
freq ( 5) = 14.744403 [THz] = 491.820345 [cm-1]
freq ( 6) = 14.744403 [THz] = 491.820345 [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 295 295 121 3287 3287 869
Title:
--
@ -791,7 +801,7 @@
ethr = 1.25E-10, avg # of iterations = 10.8
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 1.8 secs
End of band structure calculation
@ -942,7 +952,7 @@
Computing dynamical matrix for
q = ( 0.0000000 -1.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
@ -975,7 +985,7 @@
Alpha used in Ewald sum = 0.8000
PHONON : 32.02s CPU 18.57s WALL
PHONON : 27.74s CPU 28.55s WALL
@ -983,23 +993,23 @@
Self-consistent Calculation
iter # 1 total cpu time : 18.9 secs av.it.: 5.8
iter # 1 total cpu time : 29.1 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.902E-06
iter # 2 total cpu time : 19.3 secs av.it.: 9.5
thresh= 1.379E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.488E-07
iter # 2 total cpu time : 29.9 secs av.it.: 9.3
thresh= 1.379E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.490E-07
iter # 3 total cpu time : 19.8 secs av.it.: 9.2
thresh= 7.408E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.965E-10
iter # 3 total cpu time : 30.6 secs av.it.: 9.0
thresh= 7.410E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.967E-10
iter # 4 total cpu time : 20.2 secs av.it.: 9.2
thresh= 2.442E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.993E-13
iter # 4 total cpu time : 31.3 secs av.it.: 9.0
thresh= 2.443E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-12
iter # 5 total cpu time : 20.6 secs av.it.: 8.9
thresh= 9.997E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.115E-14
iter # 5 total cpu time : 32.0 secs av.it.: 8.7
thresh= 1.012E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.161E-14
iter # 6 total cpu time : 21.1 secs av.it.: 8.9
thresh= 2.667E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.377E-16
iter # 6 total cpu time : 32.8 secs av.it.: 8.8
thresh= 2.676E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.426E-16
End of self-consistent calculation
@ -1010,26 +1020,26 @@
Self-consistent Calculation
iter # 1 total cpu time : 21.4 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.010E-05
iter # 1 total cpu time : 33.4 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-05
iter # 2 total cpu time : 21.9 secs av.it.: 9.5
thresh= 3.178E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.392E-05
iter # 2 total cpu time : 34.1 secs av.it.: 9.5
thresh= 3.177E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.390E-05
iter # 3 total cpu time : 22.3 secs av.it.: 8.8
thresh= 3.731E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.933E-09
iter # 3 total cpu time : 34.9 secs av.it.: 8.8
thresh= 3.729E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-09
iter # 4 total cpu time : 22.7 secs av.it.: 9.3
thresh= 4.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.396E-10
iter # 4 total cpu time : 35.6 secs av.it.: 9.2
thresh= 4.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.407E-10
iter # 5 total cpu time : 23.1 secs av.it.: 9.4
thresh= 1.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-12
iter # 5 total cpu time : 36.4 secs av.it.: 9.3
thresh= 1.186E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.903E-12
iter # 6 total cpu time : 23.6 secs av.it.: 9.3
thresh= 1.419E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.001E-14
iter # 6 total cpu time : 37.1 secs av.it.: 9.2
thresh= 1.380E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.097E-14
iter # 7 total cpu time : 24.0 secs av.it.: 9.2
thresh= 2.236E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.966E-16
iter # 7 total cpu time : 37.8 secs av.it.: 9.1
thresh= 2.258E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.188E-16
End of self-consistent calculation
@ -1040,25 +1050,25 @@
Self-consistent Calculation
iter # 1 total cpu time : 24.3 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.729E-08
iter # 1 total cpu time : 38.4 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.732E-08
iter # 2 total cpu time : 24.7 secs av.it.: 9.1
thresh= 1.315E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-09
iter # 2 total cpu time : 39.1 secs av.it.: 9.2
thresh= 1.316E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-09
iter # 3 total cpu time : 25.2 secs av.it.: 9.3
thresh= 3.180E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.596E-12
iter # 3 total cpu time : 39.9 secs av.it.: 9.3
thresh= 3.175E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.760E-12
iter # 4 total cpu time : 25.6 secs av.it.: 9.2
thresh= 2.568E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.080E-13
iter # 4 total cpu time : 40.6 secs av.it.: 9.2
thresh= 2.600E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.121E-13
iter # 5 total cpu time : 26.1 secs av.it.: 9.5
thresh= 3.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.323E-16
iter # 5 total cpu time : 41.4 secs av.it.: 9.4
thresh= 3.348E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.817E-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
@ -1070,121 +1080,121 @@
q = ( 0.000000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 4.109696 [THz] = 137.084708 [cm-1]
freq ( 2) = 4.109696 [THz] = 137.084708 [cm-1]
freq ( 3) = 12.228625 [THz] = 407.903025 [cm-1]
freq ( 4) = 12.228625 [THz] = 407.903025 [cm-1]
freq ( 5) = 13.772307 [THz] = 459.394720 [cm-1]
freq ( 6) = 13.772307 [THz] = 459.394720 [cm-1]
freq ( 1) = 4.109711 [THz] = 137.085213 [cm-1]
freq ( 2) = 4.109711 [THz] = 137.085213 [cm-1]
freq ( 3) = 12.228624 [THz] = 407.903001 [cm-1]
freq ( 4) = 12.228624 [THz] = 407.903001 [cm-1]
freq ( 5) = 13.772309 [THz] = 459.394771 [cm-1]
freq ( 6) = 13.772309 [THz] = 459.394771 [cm-1]
**************************************************************************
init_run : 0.26s CPU 0.14s WALL ( 2 calls)
electrons : 1.81s CPU 1.06s WALL ( 2 calls)
init_run : 0.07s CPU 0.08s WALL ( 2 calls)
electrons : 1.67s CPU 1.69s WALL ( 2 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 2 calls)
potinit : 0.02s CPU 0.02s WALL ( 2 calls)
hinit0 : 0.22s CPU 0.12s WALL ( 2 calls)
hinit0 : 0.05s CPU 0.05s WALL ( 2 calls)
Called by electrons:
c_bands : 1.81s CPU 1.06s WALL ( 2 calls)
v_of_rho : 0.03s CPU 0.02s WALL ( 3 calls)
c_bands : 1.67s CPU 1.68s WALL ( 2 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 3 calls)
Called by c_bands:
init_us_2 : 0.27s CPU 0.18s WALL ( 938 calls)
cegterg : 1.43s CPU 0.84s WALL ( 52 calls)
init_us_2 : 0.17s CPU 0.19s WALL ( 938 calls)
cegterg : 1.33s CPU 1.35s WALL ( 52 calls)
Called by sum_band:
Called by *egterg:
h_psi : 29.08s CPU 16.30s WALL ( 14645 calls)
g_psi : 0.02s CPU 0.01s WALL ( 558 calls)
cdiaghg : 0.09s CPU 0.08s WALL ( 610 calls)
h_psi : 28.10s CPU 28.35s WALL ( 14591 calls)
g_psi : 0.01s CPU 0.01s WALL ( 558 calls)
cdiaghg : 0.03s CPU 0.05s WALL ( 610 calls)
Called by h_psi:
h_psi:pot : 28.94s CPU 16.23s WALL ( 14645 calls)
h_psi:calbec : 1.44s CPU 0.82s WALL ( 14645 calls)
vloc_psi : 26.03s CPU 14.59s WALL ( 14645 calls)
add_vuspsi : 1.31s CPU 0.74s WALL ( 14645 calls)
h_psi:pot : 28.05s CPU 28.29s WALL ( 14591 calls)
h_psi:calbec : 0.86s CPU 0.91s WALL ( 14591 calls)
vloc_psi : 26.27s CPU 26.44s WALL ( 14591 calls)
add_vuspsi : 0.89s CPU 0.89s WALL ( 14591 calls)
General routines
calbec : 2.74s CPU 1.58s WALL ( 29808 calls)
fft : 0.82s CPU 0.43s WALL ( 2256 calls)
ffts : 0.10s CPU 0.05s WALL ( 306 calls)
fftw : 26.86s CPU 15.17s WALL ( 126680 calls)
davcio : 0.10s CPU 0.10s WALL ( 6217 calls)
calbec : 1.69s CPU 1.73s WALL ( 29700 calls)
fft : 0.88s CPU 0.90s WALL ( 2256 calls)
ffts : 0.11s CPU 0.12s WALL ( 306 calls)
fftw : 29.32s CPU 29.45s WALL ( 126250 calls)
davcio : 0.02s CPU 0.19s WALL ( 6217 calls)
Parallel routines
PHONON : 45.28s CPU 26.10s WALL
PHONON : 40.25s CPU 41.41s WALL
INITIALIZATION:
phq_setup : 0.14s CPU 0.07s WALL ( 3 calls)
phq_init : 1.37s CPU 1.28s WALL ( 3 calls)
phq_init : 1.37s CPU 1.28s WALL ( 3 calls)
set_drhoc : 0.99s CPU 0.89s WALL ( 9 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 3 calls)
init_us_1 : 0.09s CPU 0.07s WALL ( 3 calls)
phq_setup : 0.10s CPU 0.10s WALL ( 3 calls)
phq_init : 0.51s CPU 0.52s WALL ( 3 calls)
phq_init : 0.51s CPU 0.52s WALL ( 3 calls)
set_drhoc : 0.32s CPU 0.32s WALL ( 9 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 3 calls)
init_us_1 : 0.03s CPU 0.03s WALL ( 3 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.73s CPU 0.73s WALL ( 3 calls)
phqscf : 34.81s CPU 19.65s WALL ( 3 calls)
dynmatrix : 0.01s CPU 0.00s WALL ( 3 calls)
phqscf : 34.81s CPU 19.65s WALL ( 3 calls)
solve_linter : 34.61s CPU 19.53s WALL ( 9 calls)
drhodv : 0.16s CPU 0.10s WALL ( 9 calls)
dynmat0 : 0.73s CPU 0.73s WALL ( 3 calls)
dynmat_us : 0.08s CPU 0.08s WALL ( 3 calls)
d2ionq : 0.01s CPU 0.01s WALL ( 3 calls)
dynmatcc : 0.64s CPU 0.64s WALL ( 3 calls)
dynmat_us : 0.08s CPU 0.08s WALL ( 3 calls)
phqscf : 34.81s CPU 19.65s WALL ( 3 calls)
solve_linter : 34.61s CPU 19.53s WALL ( 9 calls)
solve_linter : 34.61s CPU 19.53s WALL ( 9 calls)
dvqpsi_us : 1.19s CPU 0.69s WALL ( 252 calls)
ortho : 0.04s CPU 0.03s WALL ( 1357 calls)
cgsolve : 31.05s CPU 17.50s WALL ( 1357 calls)
incdrhoscf : 2.78s CPU 1.55s WALL ( 1333 calls)
vpsifft : 1.88s CPU 1.07s WALL ( 985 calls)
dv_of_drho : 0.61s CPU 0.34s WALL ( 121 calls)
mix_pot : 0.07s CPU 0.07s WALL ( 59 calls)
psymdvscf : 2.26s CPU 1.21s WALL ( 53 calls)
dvqpsi_us : 1.19s CPU 0.69s WALL ( 252 calls)
dvqpsi_us_on : 0.37s CPU 0.22s WALL ( 252 calls)
cgsolve : 31.05s CPU 17.50s WALL ( 1357 calls)
ch_psi : 30.01s CPU 16.78s WALL ( 13983 calls)
ch_psi : 30.01s CPU 16.78s WALL ( 13983 calls)
h_psi : 29.08s CPU 16.30s WALL ( 14645 calls)
last : 2.00s CPU 1.13s WALL ( 13983 calls)
h_psi : 29.08s CPU 16.30s WALL ( 14645 calls)
add_vuspsi : 1.31s CPU 0.74s WALL ( 14645 calls)
incdrhoscf : 2.78s CPU 1.55s WALL ( 1333 calls)
dynmat0 : 0.29s CPU 0.29s WALL ( 3 calls)
phqscf : 32.25s CPU 33.16s WALL ( 3 calls)
dynmatrix : 0.01s CPU 0.01s WALL ( 3 calls)
phqscf : 32.25s CPU 33.16s WALL ( 3 calls)
solve_linter : 32.11s CPU 33.01s WALL ( 9 calls)
drhodv : 0.12s CPU 0.12s WALL ( 9 calls)
dynmat0 : 0.29s CPU 0.29s WALL ( 3 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 3 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 3 calls)
dynmatcc : 0.24s CPU 0.24s WALL ( 3 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 3 calls)
phqscf : 32.25s CPU 33.16s WALL ( 3 calls)
solve_linter : 32.11s CPU 33.01s WALL ( 9 calls)
solve_linter : 32.11s CPU 33.01s WALL ( 9 calls)
dvqpsi_us : 1.00s CPU 1.09s WALL ( 252 calls)
ortho : 0.04s CPU 0.05s WALL ( 1357 calls)
cgsolve : 28.22s CPU 28.59s WALL ( 1357 calls)
incdrhoscf : 2.90s CPU 3.10s WALL ( 1333 calls)
vpsifft : 2.06s CPU 2.06s WALL ( 985 calls)
dv_of_drho : 0.64s CPU 0.76s WALL ( 121 calls)
mix_pot : 0.08s CPU 0.19s WALL ( 59 calls)
psymdvscf : 1.36s CPU 1.39s WALL ( 53 calls)
dvqpsi_us : 1.00s CPU 1.09s WALL ( 252 calls)
dvqpsi_us_on : 0.12s CPU 0.12s WALL ( 252 calls)
cgsolve : 28.22s CPU 28.59s WALL ( 1357 calls)
ch_psi : 27.99s CPU 28.33s WALL ( 13929 calls)
ch_psi : 27.99s CPU 28.33s WALL ( 13929 calls)
h_psi : 28.10s CPU 28.35s WALL ( 14591 calls)
last : 1.20s CPU 1.25s WALL ( 13929 calls)
h_psi : 28.10s CPU 28.35s WALL ( 14591 calls)
add_vuspsi : 0.89s CPU 0.89s WALL ( 14591 calls)
incdrhoscf : 2.90s CPU 3.10s WALL ( 1333 calls)
General routines
calbec : 2.74s CPU 1.58s WALL ( 29808 calls)
fft : 0.82s CPU 0.43s WALL ( 2256 calls)
ffts : 0.10s CPU 0.05s WALL ( 306 calls)
fftw : 26.86s CPU 15.17s WALL ( 126680 calls)
davcio : 0.10s CPU 0.10s WALL ( 6217 calls)
write_rec : 0.10s CPU 0.06s WALL ( 68 calls)
calbec : 1.69s CPU 1.73s WALL ( 29700 calls)
fft : 0.88s CPU 0.90s WALL ( 2256 calls)
ffts : 0.11s CPU 0.12s WALL ( 306 calls)
fftw : 29.32s CPU 29.45s WALL ( 126250 calls)
davcio : 0.02s CPU 0.19s WALL ( 6217 calls)
write_rec : 0.09s CPU 0.14s WALL ( 68 calls)
PHONON : 40.25s CPU 41.41s WALL
PHONON : 45.28s CPU 26.10s WALL
This run was terminated on: 9:28:11 18Jun2018
This run was terminated on: 9:33:20 19Jun2018
=------------------------------------------------------------------------------=
JOB DONE.

36
test-suite/epw_mob/benchmark.out.SVN.inp=q2r.in.args=4
View File

@ -1,5 +1,15 @@
--------------------------------------------------------------------------
[[13604,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Program Q2R v.6.3rc starts on 18Jun2018 at 9:41: 9
Module: OpenFabrics (openib)
Host: magneto
Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
Program Q2R v.6.3rc starts on 19Jun2018 at 9:33:21
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -17,17 +27,17 @@
reading force constants from file si.dyn1
macroscopic fields = T
23.41898 0.00000 0.00000
0.00000 23.41898 -0.00000
0.00000 -0.00000 23.41898
0.00000 23.41898 0.00000
0.00000 0.00000 23.41898
na= 1
-1.16174 -0.00000 -0.00000
-0.00000 -1.16174 0.00000
-0.00000 0.00000 -1.16174
na= 2
-1.16174 -0.00000 0.00000
-1.16174 0.00000 0.00000
0.00000 -1.16174 0.00000
-0.00000 -0.00000 -1.16174
Norm of the difference between old and new effective charges: 2.84566207640453905370
0.00000 0.00000 -1.16174
na= 2
-1.16174 0.00000 0.00000
0.00000 -1.16174 0.00000
0.00000 0.00000 -1.16174
Norm of the difference between old and new effective charges: 2.84566193353070140404
nqs= 1
q= 0.00000000 0.00000000 0.00000000
reading force constants from file si.dyn2
@ -45,11 +55,11 @@ Norm of the difference between old and new effective charges: 2.8456620764045
q-space grid ok, #points = 8
fft-check success (sum of imaginary terms < 10^-12)
Q2R : 0.00s CPU 0.00s WALL
This run was terminated on: 9:41: 9 18Jun2018
This run was terminated on: 9:33:21 19Jun2018
=------------------------------------------------------------------------------=
JOB DONE.

94
test-suite/epw_mob/benchmark.out.SVN.inp=scf.in.args=1
View File

@ -1,5 +1,15 @@
--------------------------------------------------------------------------
[[13313,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Program PWSCF v.6.3rc starts on 18Jun2018 at 9:28:12
Module: OpenFabrics (openib)
Host: magneto
Another transport will be used instead, although this may result in
lower performance.
--------------------------------------------------------------------------
Program PWSCF v.6.3rc starts on 19Jun2018 at 9:33:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -23,12 +33,12 @@
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 295 295 91 3287 3287 609
bravais-lattice index = 2
@ -105,7 +115,7 @@
starting charge 7.99877, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
@ -119,7 +129,7 @@
Davidson diagonalization with overlap
ethr = 7.80E-04, avg # of iterations = 1.1
total cpu time spent up to now is 0.3 secs
total cpu time spent up to now is 0.5 secs
total energy = -16.90637131 Ry
Harris-Foulkes estimate = -16.92237890 Ry
@ -129,7 +139,7 @@
Davidson diagonalization with overlap
ethr = 7.66E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.6 secs
total energy = -16.90834285 Ry
Harris-Foulkes estimate = -16.90860076 Ry
@ -139,7 +149,7 @@
Davidson diagonalization with overlap
ethr = 3.49E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.7 secs
total energy = -16.90865693 Ry
Harris-Foulkes estimate = -16.90866742 Ry
@ -149,7 +159,7 @@
Davidson diagonalization with overlap
ethr = 5.92E-07, avg # of iterations = 2.9
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.8 secs
total energy = -16.90868931 Ry
Harris-Foulkes estimate = -16.90868927 Ry
@ -159,7 +169,7 @@
Davidson diagonalization with overlap
ethr = 9.65E-09, avg # of iterations = 3.4
total cpu time spent up to now is 0.6 secs
total cpu time spent up to now is 0.9 secs
total energy = -16.90868966 Ry
Harris-Foulkes estimate = -16.90868966 Ry
@ -169,7 +179,7 @@
Davidson diagonalization with overlap
ethr = 3.77E-10, avg # of iterations = 2.6
total cpu time spent up to now is 0.6 secs
total cpu time spent up to now is 1.0 secs
total energy = -16.90868967 Ry
Harris-Foulkes estimate = -16.90868967 Ry
@ -179,7 +189,7 @@
Davidson diagonalization with overlap
ethr = 1.42E-11, avg # of iterations = 2.9
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 1.1 secs
total energy = -16.90868967 Ry
Harris-Foulkes estimate = -16.90868967 Ry
@ -189,7 +199,7 @@
Davidson diagonalization with overlap
ethr = 6.59E-12, avg # of iterations = 1.9
total cpu time spent up to now is 0.7 secs
total cpu time spent up to now is 1.1 secs
total energy = -16.90868967 Ry
Harris-Foulkes estimate = -16.90868967 Ry
@ -199,7 +209,7 @@
Davidson diagonalization with overlap
ethr = 1.48E-13, avg # of iterations = 3.1
total cpu time spent up to now is 0.8 secs
total cpu time spent up to now is 1.2 secs
total energy = -16.90868967 Ry
Harris-Foulkes estimate = -16.90868967 Ry
@ -209,7 +219,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
@ -263,7 +273,7 @@
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
@ -272,57 +282,57 @@
total stress (Ry/bohr**3) (kbar) P= 23.27
0.00015818 -0.00000000 -0.00000000 23.27 -0.00 -0.00
-0.00000000 0.00015818 -0.00000000 -0.00 23.27 -0.00
-0.00000000 0.00015818 0.00000000 -0.00 23.27 0.00
-0.00000000 0.00000000 0.00015818 -0.00 0.00 23.27
Writing output data file si.save/
init_run : 0.16s CPU 0.14s WALL ( 1 calls)
electrons : 1.18s CPU 0.64s WALL ( 1 calls)
forces : 0.07s CPU 0.05s WALL ( 1 calls)
stress : 0.23s CPU 0.11s WALL ( 1 calls)
init_run : 0.09s CPU 0.10s WALL ( 1 calls)
electrons : 0.95s CPU 0.96s WALL ( 1 calls)
forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.05s CPU 0.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.03s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.10s CPU 0.10s WALL ( 1 calls)
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.83s CPU 0.45s WALL ( 11 calls)
sum_band : 0.16s CPU 0.09s WALL ( 11 calls)
v_of_rho : 0.18s CPU 0.09s WALL ( 11 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 11 calls)
c_bands : 0.72s CPU 0.73s WALL ( 11 calls)
sum_band : 0.12s CPU 0.12s WALL ( 11 calls)
v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.04s WALL ( 200 calls)
cegterg : 0.61s CPU 0.33s WALL ( 88 calls)
init_us_2 : 0.04s CPU 0.04s WALL ( 200 calls)
cegterg : 0.55s CPU 0.56s WALL ( 88 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.57s CPU 0.31s WALL ( 285 calls)
h_psi : 0.55s CPU 0.56s WALL ( 285 calls)
g_psi : 0.00s CPU 0.00s WALL ( 189 calls)
cdiaghg : 0.03s CPU 0.02s WALL ( 269 calls)
cdiaghg : 0.02s CPU 0.02s WALL ( 269 calls)
Called by h_psi:
h_psi:pot : 0.56s CPU 0.31s WALL ( 285 calls)
h_psi:pot : 0.55s CPU 0.55s WALL ( 285 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 285 calls)
vloc_psi : 0.51s CPU 0.28s WALL ( 285 calls)
add_vuspsi : 0.03s CPU 0.01s WALL ( 285 calls)
vloc_psi : 0.51s CPU 0.52s WALL ( 285 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 285 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 325 calls)
fft : 0.06s CPU 0.04s WALL ( 136 calls)
fft : 0.06s CPU 0.06s WALL ( 136 calls)
ffts : 0.01s CPU 0.00s WALL ( 11 calls)
fftw : 0.52s CPU 0.28s WALL ( 2446 calls)
fftw : 0.55s CPU 0.55s WALL ( 2446 calls)
Parallel routines
PWSCF : 1.36s CPU 1.39s WALL
PWSCF : 1.74s CPU 1.02s WALL
This run was terminated on: 9:28:13 18Jun2018
This run was terminated on: 9:33:23 19Jun2018
=------------------------------------------------------------------------------=
JOB DONE.

2
test-suite/epw_mob/nscf.in
View File

@ -11,7 +11,7 @@
celldm(1) = 10.262
nat = 2
ntyp = 1
ecutwfc = 15
ecutwfc = 20
noncolin =.false.
lspinorb =.false.
nbnd = 10

4
test-suite/userconfig.tmp
View File

@ -89,11 +89,11 @@ tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
(1.0e-4, 5.0e-4, 'bcsgap'),
(1.0e-4, 5.0e-4, 'mobvb'),
(1.0e-4, 5.0e-4, 'mobcb'),
(1.0 , 1.0e-2, 'mobx'),
(1.5 , 2.0e-1, 'mobx'),
(1.0 , 1.0e-2, 'mobav'),
(1.0e+10, 1.0e+2, 'density'),
(1.0 , 1.0e-2, 'mobxZ'),
(350.0 , None , 'indabs'))
(750.0 , None , 'indabs'))
skip_program = grep
skip_args = 'not present in this version'