mirror of https://gitlab.com/QEF/q-e.git
428 lines
19 KiB
Plaintext
428 lines
19 KiB
Plaintext
|
|
Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:32
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Serial version
|
|
Reading input from berry-2.in
|
|
|
|
Current dimensions of program PWSCF are:
|
|
Max number of different atomic species (ntypx) = 10
|
|
Max number of k-points (npk) = 40000
|
|
Max angular momentum in pseudopotentials (lmaxx) = 3
|
|
|
|
Atomic positions and unit cell read from directory:
|
|
/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 869 437 137 19213 6763 1213
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (alat) = 7.3699 a.u.
|
|
unit-cell volume = 400.2993 (a.u.)^3
|
|
number of atoms/cell = 5
|
|
number of atomic types = 3
|
|
number of electrons = 44.00
|
|
number of Kohn-Sham states= 24
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 200.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.369900 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( 0.000000 1.000000 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.000000 0.000000 )
|
|
b(2) = ( 0.000000 1.000000 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Pb read from file:
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Pb.pz-d-van.UPF
|
|
MD5 check sum: 4e1e5920686a026ae26139ac417581ff
|
|
Pseudo is Ultrasoft, Zval = 14.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 899 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
|
|
1.000 1.000
|
|
|
|
PseudoPot. # 2 for Ti read from file:
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Ti.pz-sp-van_ak.UPF
|
|
MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
|
|
Pseudo is Ultrasoft, Zval = 12.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 851 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
|
|
1.000 1.000
|
|
|
|
PseudoPot. # 3 for O read from file:
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-van_ak.UPF
|
|
MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
|
|
Pseudo is Ultrasoft, Zval = 6.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 737 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Pb 14.00 207.20000 Pb( 1.00)
|
|
Ti 12.00 47.86700 Ti( 1.00)
|
|
O 6.00 15.99940 O ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 )
|
|
2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
|
|
3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
|
|
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
|
|
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
|
|
|
|
number of k points= 21
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0714286
|
|
k( 2) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0714286
|
|
k( 3) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0714286
|
|
k( 4) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0714286
|
|
k( 5) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0714286
|
|
k( 6) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0714286
|
|
k( 7) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0714286
|
|
k( 8) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.1428571
|
|
k( 9) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.1428571
|
|
k( 10) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.1428571
|
|
k( 11) = ( 0.1250000 0.3750000 0.0000000), wk = 0.1428571
|
|
k( 12) = ( 0.1250000 0.3750000 0.1666667), wk = 0.1428571
|
|
k( 13) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1428571
|
|
k( 14) = ( 0.1250000 0.3750000 0.5000000), wk = 0.1428571
|
|
k( 15) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0714286
|
|
k( 16) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0714286
|
|
k( 17) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0714286
|
|
k( 18) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0714286
|
|
k( 19) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0714286
|
|
k( 20) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0714286
|
|
k( 21) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0714286
|
|
|
|
Dense grid: 19213 G-vectors FFT dimensions: ( 36, 36, 36)
|
|
|
|
Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 67.42 MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
|
|
|
|
Starting wfc are 31 randomized atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
|
|
ethr = 2.27E-09, avg # of iterations = 29.3
|
|
|
|
total cpu time spent up to now is 11.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.1250 0.1250-0.5000 ( 842 PWs) bands (ev):
|
|
|
|
-44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245
|
|
-4.4478 -4.4253 -4.3761 -4.2222 3.4839 6.4509 7.2038 7.8124
|
|
8.2026 8.4259 9.2312 9.7817 9.9819 10.7887 13.3764 14.6451
|
|
|
|
k = 0.1250 0.1250-0.3333 ( 844 PWs) bands (ev):
|
|
|
|
-44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048
|
|
-4.4530 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374
|
|
8.3669 8.6540 9.2519 9.7983 9.9394 10.4605 13.4729 14.4721
|
|
|
|
k = 0.1250 0.1250-0.1667 ( 837 PWs) bands (ev):
|
|
|
|
-44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4630
|
|
-4.4569 -4.4414 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934
|
|
8.8542 8.8873 9.6954 9.7689 9.8530 9.9290 13.5291 13.7024
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 841 PWs) bands (ev):
|
|
|
|
-44.7046 -21.3178 -21.3172 -21.3047 -6.6056 -5.5354 -5.5325 -4.4530
|
|
-4.4413 -4.4401 -4.2554 -4.2272 4.4674 7.1282 7.2347 7.6339
|
|
9.1136 9.3302 9.5923 9.7708 10.0123 10.0578 13.2686 13.3128
|
|
|
|
k = 0.1250 0.1250 0.1667 ( 837 PWs) bands (ev):
|
|
|
|
-44.7041 -21.3247 -21.3169 -21.3165 -6.4698 -5.4917 -5.4817 -4.4630
|
|
-4.4569 -4.4414 -4.2582 -4.2377 4.1639 7.1337 7.1547 7.8934
|
|
8.8542 8.8873 9.6954 9.7689 9.8530 9.9290 13.5291 13.7024
|
|
|
|
k = 0.1250 0.1250 0.3333 ( 844 PWs) bands (ev):
|
|
|
|
-44.7035 -21.3644 -21.3152 -21.3150 -6.1905 -5.4009 -5.3678 -4.5048
|
|
-4.4530 -4.4365 -4.3318 -4.2199 3.6761 6.8998 7.1929 7.6374
|
|
8.3669 8.6540 9.2519 9.7983 9.9394 10.4605 13.4729 14.4721
|
|
|
|
k = 0.1250 0.1250 0.5000 ( 842 PWs) bands (ev):
|
|
|
|
-44.7030 -21.3840 -21.3143 -21.3142 -6.0482 -5.3493 -5.3048 -4.5245
|
|
-4.4478 -4.4253 -4.3761 -4.2222 3.4839 6.4509 7.2038 7.8124
|
|
8.2026 8.4259 9.2312 9.7817 9.9819 10.7887 13.3764 14.6451
|
|
|
|
k = 0.1250 0.3750-0.5000 ( 840 PWs) bands (ev):
|
|
|
|
-44.7017 -21.3811 -21.3698 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862
|
|
-4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541
|
|
7.2882 8.5795 9.0929 9.4148 9.4972 10.6953 14.4668 14.7310
|
|
|
|
k = 0.1250 0.3750-0.3333 ( 846 PWs) bands (ev):
|
|
|
|
-44.7023 -21.3708 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4904
|
|
-4.4518 -4.3845 -4.2730 -4.1504 3.3098 6.7090 6.8615 7.0270
|
|
7.5013 8.4782 9.2427 9.4224 9.9187 10.4759 14.2604 14.5296
|
|
|
|
k = 0.1250 0.3750-0.1667 ( 846 PWs) bands (ev):
|
|
|
|
-44.7032 -21.3727 -21.3223 -21.3144 -6.0879 -5.3810 -5.3277 -4.5084
|
|
-4.4533 -4.4226 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669
|
|
8.2099 8.6318 9.0719 9.8771 9.9249 10.5099 13.5668 14.5951
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 843 PWs) bands (ev):
|
|
|
|
-44.7036 -21.3737 -21.3152 -21.3025 -6.1942 -5.3809 -5.3567 -4.5075
|
|
-4.4747 -4.4380 -4.3885 -4.2156 3.6491 6.7215 7.5633 7.6678
|
|
8.2608 8.5650 9.5673 9.6887 9.9519 10.7306 13.2945 14.5544
|
|
|
|
k = 0.1250 0.3750 0.1667 ( 846 PWs) bands (ev):
|
|
|
|
-44.7032 -21.3727 -21.3223 -21.3144 -6.0879 -5.3810 -5.3277 -4.5084
|
|
-4.4533 -4.4226 -4.3163 -4.2249 3.5461 6.7247 7.0941 7.5669
|
|
8.2099 8.6318 9.0719 9.8771 9.9249 10.5099 13.5668 14.5951
|
|
|
|
k = 0.1250 0.3750 0.3333 ( 846 PWs) bands (ev):
|
|
|
|
-44.7023 -21.3708 -21.3616 -21.3127 -5.9551 -5.3018 -5.2238 -4.4904
|
|
-4.4518 -4.3845 -4.2730 -4.1504 3.3098 6.7090 6.8615 7.0270
|
|
7.5013 8.4782 9.2427 9.4224 9.9187 10.4759 14.2604 14.5296
|
|
|
|
k = 0.1250 0.3750 0.5000 ( 840 PWs) bands (ev):
|
|
|
|
-44.7017 -21.3811 -21.3698 -21.3119 -5.9357 -5.2092 -5.1602 -4.4862
|
|
-4.4269 -4.3671 -4.3011 -4.0855 3.1845 6.4407 6.7600 6.9541
|
|
7.2882 8.5795 9.0929 9.4148 9.4972 10.6953 14.4668 14.7310
|
|
|
|
k = 0.3750 0.3750-0.5000 ( 858 PWs) bands (ev):
|
|
|
|
-44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4062
|
|
-4.3881 -3.9987 -3.9888 -3.9452 4.0117 5.6335 5.7716 6.3480
|
|
6.8313 6.9482 7.1788 10.5511 10.6154 10.6924 14.7790 14.8705
|
|
|
|
k = 0.3750 0.3750-0.3333 ( 848 PWs) bands (ev):
|
|
|
|
-44.7011 -21.3683 -21.3681 -21.3591 -5.6142 -5.4180 -5.3963 -4.4181
|
|
-4.4115 -4.1181 -4.0375 -4.0199 3.7645 5.8960 5.9504 6.6163
|
|
6.9609 7.1215 8.0005 10.4393 10.4468 10.5774 14.4353 14.8150
|
|
|
|
k = 0.3750 0.3750-0.1667 ( 848 PWs) bands (ev):
|
|
|
|
-44.7020 -21.3702 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765
|
|
-4.4327 -4.3223 -4.2399 -4.1108 3.3321 6.6426 6.6543 6.7627
|
|
7.1586 8.2814 9.2510 9.6215 9.7580 10.5659 14.3189 14.5638
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
-44.7022 -21.3711 -21.3706 -21.3002 -6.0230 -5.2107 -5.1379 -4.4867
|
|
-4.4755 -4.4665 -4.3379 -4.1452 3.1509 6.6820 6.8041 7.9517
|
|
8.0865 8.1061 8.5101 9.2796 10.0820 10.5693 14.5480 14.5908
|
|
|
|
k = 0.3750 0.3750 0.1667 ( 848 PWs) bands (ev):
|
|
|
|
-44.7020 -21.3702 -21.3698 -21.3200 -5.8810 -5.3028 -5.2442 -4.4765
|
|
-4.4327 -4.3223 -4.2399 -4.1108 3.3321 6.6426 6.6543 6.7627
|
|
7.1586 8.2814 9.2510 9.6215 9.7580 10.5659 14.3189 14.5638
|
|
|
|
k = 0.3750 0.3750 0.3333 ( 848 PWs) bands (ev):
|
|
|
|
-44.7011 -21.3683 -21.3681 -21.3591 -5.6142 -5.4180 -5.3963 -4.4181
|
|
-4.4115 -4.1181 -4.0375 -4.0199 3.7645 5.8960 5.9504 6.6163
|
|
6.9609 7.1215 8.0005 10.4393 10.4468 10.5774 14.4353 14.8150
|
|
|
|
k = 0.3750 0.3750 0.5000 ( 858 PWs) bands (ev):
|
|
|
|
-44.7010 -21.3785 -21.3674 -21.3672 -5.5581 -5.4573 -5.3867 -4.4062
|
|
-4.3881 -3.9987 -3.9888 -3.9452 4.0117 5.6335 5.7716 6.3480
|
|
6.8313 6.9482 7.1788 10.5511 10.6154 10.6924 14.7790 14.8705
|
|
|
|
highest occupied, lowest unoccupied level (ev): 10.7887 13.2686
|
|
|
|
|
|
|
|
==================================================
|
|
POLARIZATION CALCULATION
|
|
!!! NOT THOROUGHLY TESTED !!!
|
|
--------------------------------------------------
|
|
|
|
|
|
K-POINTS STRINGS USED IN CALCULATIONS
|
|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
|
|
|
G-vector along string (2 pi/a): 0.00000 0.00000 1.00000
|
|
Modulus of the vector (1/bohr): 0.85255
|
|
Number of k-points per string: 7
|
|
Number of different strings : 3
|
|
|
|
|
|
IONIC POLARIZATION
|
|
~~~~~~~~~~~~~~~~~~
|
|
|
|
Note: (mod 1) means that the phases (angles ranging from
|
|
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
|
|
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
|
|
|
|
============================================================================
|
|
Ion Species Charge Position Phase
|
|
----------------------------------------------------------------------------
|
|
1 Pb 14.000 0.0000 0.0000 0.0100 0.14000 (mod 2)
|
|
2 Ti 12.000 0.5000 0.5000 0.5000 0.00000 (mod 2)
|
|
3 O 6.000 0.0000 0.5000 0.5000 -1.00000 (mod 2)
|
|
4 O 6.000 0.5000 0.5000 0.0000 0.00000 (mod 2)
|
|
5 O 6.000 0.5000 0.0000 0.5000 -1.00000 (mod 2)
|
|
----------------------------------------------------------------------------
|
|
IONIC PHASE: 0.14000 (mod 2)
|
|
============================================================================
|
|
|
|
|
|
ELECTRONIC POLARIZATION
|
|
~~~~~~~~~~~~~~~~~~~~~~~
|
|
|
|
Note: (mod 1) means that the phases (angles ranging from
|
|
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
|
|
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
|
|
|
|
============================================================================
|
|
Spin String Weight First k-point in string Phase
|
|
----------------------------------------------------------------------------
|
|
up 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1)
|
|
up 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1)
|
|
up 3 0.250000 0.3750 0.3750 -0.5000 -0.05008 (mod 1)
|
|
----------------------------------------------------------------------------
|
|
down 1 0.250000 0.1250 0.1250 -0.5000 -0.05389 (mod 1)
|
|
down 2 0.500000 0.1250 0.3750 -0.5000 -0.04819 (mod 1)
|
|
down 3 0.250000 0.3750 0.3750 -0.5000 -0.05008 (mod 1)
|
|
----------------------------------------------------------------------------
|
|
Average phase (up): -0.05009 (mod 1)
|
|
Average phase (down): -0.05009 (mod 1)
|
|
ELECTRONIC PHASE: -0.10017 (mod 2)
|
|
============================================================================
|
|
|
|
|
|
SUMMARY OF PHASES
|
|
~~~~~~~~~~~~~~~~~
|
|
|
|
Ionic Phase: 0.14000 (mod 2)
|
|
Electronic Phase: -0.10017 (mod 2)
|
|
TOTAL PHASE: 0.03983 (mod 2)
|
|
|
|
|
|
VALUES OF POLARIZATION
|
|
~~~~~~~~~~~~~~~~~~~~~~
|
|
|
|
The calculation of phases done along the direction of vector 3
|
|
of the reciprocal lattice gives the following contribution to
|
|
the polarization vector (in different units, and being Omega
|
|
the volume of the unit cell):
|
|
|
|
P = 0.2935151 (mod 14.7398000) (e/Omega).bohr
|
|
|
|
P = 0.0007332 (mod 0.0368220) e/bohr^2
|
|
|
|
P = 0.0419206 (mod 2.1051744) C/m^2
|
|
|
|
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
|
|
|
|
|
|
==================================================
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 1.33s CPU 1.37s WALL ( 1 calls)
|
|
electrons : 10.00s CPU 10.04s 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)
|
|
|
|
Called by electrons:
|
|
c_bands : 9.32s CPU 9.36s WALL ( 1 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newd : 0.10s CPU 0.13s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.04s WALL ( 57 calls)
|
|
cegterg : 8.59s CPU 8.62s WALL ( 42 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 4.30s CPU 4.31s WALL ( 679 calls)
|
|
s_psi : 0.54s CPU 0.58s WALL ( 679 calls)
|
|
g_psi : 0.03s CPU 0.04s WALL ( 616 calls)
|
|
cdiaghg : 1.68s CPU 1.69s WALL ( 637 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 4.28s CPU 4.30s WALL ( 679 calls)
|
|
h_psi:calbec : 0.70s CPU 0.71s WALL ( 679 calls)
|
|
vloc_psi : 2.99s CPU 3.00s WALL ( 679 calls)
|
|
add_vuspsi : 0.58s CPU 0.58s WALL ( 679 calls)
|
|
|
|
General routines
|
|
calbec : 0.80s CPU 0.80s WALL ( 715 calls)
|
|
fft : 0.00s CPU 0.01s WALL ( 6 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
fftw : 2.53s CPU 2.60s WALL ( 12824 calls)
|
|
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
davcio : 0.01s CPU 0.01s WALL ( 78 calls)
|
|
|
|
|
|
PWSCF : 11.62s CPU 11.72s WALL
|
|
|
|
|
|
This run was terminated on: 10: 3:44 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|