mirror of https://gitlab.com/QEF/q-e.git
601 lines
20 KiB
Plaintext
601 lines
20 KiB
Plaintext
|
|
Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 4:22
|
|
|
|
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 dipole.in
|
|
Message from routine read_cards :
|
|
DEPRECATED: no units specified in CELL_PARAMETERS card
|
|
|
|
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
|
|
Presently no symmetry can be used with electric field
|
|
|
|
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 303 303 75 29755 29755 3661
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 4.7037 a.u.
|
|
unit-cell volume = 1339.2634 (a.u.)^3
|
|
number of atoms/cell = 5
|
|
number of atomic types = 3
|
|
number of electrons = 40.00
|
|
number of Kohn-Sham states= 24
|
|
kinetic-energy cutoff = 30.0000 Ry
|
|
charge density cutoff = 120.0000 Ry
|
|
convergence threshold = 1.0E-06
|
|
mixing beta = 0.3000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 4.703667 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 1.414214 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 9.100000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.000000 0.000000 )
|
|
b(2) = ( 0.000000 0.707107 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.109890 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF
|
|
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1425 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for O read from file:
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
|
|
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
|
|
Pseudo is Ultrasoft, Zval = 6.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1269 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 3 for Ni read from file:
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Ni.pz-nd-rrkjus.UPF
|
|
MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 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 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 1.00000 C ( 1.00)
|
|
O 6.00 1.00000 O ( 1.00)
|
|
Ni 10.00 1.00000 Ni( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( -0.0036404 0.0211954 1.5467374 )
|
|
2 O tau( 2) = ( -0.0063486 0.0419243 2.0202197 )
|
|
3 Ni tau( 3) = ( 0.4852738 0.0019733 0.9771355 )
|
|
4 Ni tau( 4) = ( -0.0004955 0.7023668 0.4541784 )
|
|
5 Ni tau( 5) = ( 0.5000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 14878 G-vectors FFT dimensions: ( 18, 24, 150)
|
|
|
|
Estimated max dynamical RAM per process > 59.10 MB
|
|
|
|
Check: negative/imaginary core charge= -0.000145 0.000000
|
|
|
|
Initial potential from superposition of free atoms
|
|
Check: negative starting charge= -0.212815
|
|
|
|
starting charge 39.99895, renormalised to 40.00000
|
|
|
|
negative rho (up, down): 2.128E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0015 Ry au, -0.0037 Debye
|
|
Dipole field -0.0000 Ry au,
|
|
|
|
Potential amp. 0.0011 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
Starting wfc are 26 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
per-process dynamical memory: 24.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.977E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -1.7289 Ry au, -4.3944 Debye
|
|
Dipole field -0.0162 Ry au,
|
|
|
|
Potential amp. 1.3054 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -299.25862285 Ry
|
|
Harris-Foulkes estimate = -300.99008409 Ry
|
|
estimated scf accuracy < 3.73479315 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.34E-03, avg # of iterations = 7.0
|
|
|
|
negative rho (up, down): 1.693E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.8022 Ry au, 2.0390 Debye
|
|
Dipole field 0.0075 Ry au,
|
|
|
|
Potential amp. -0.6057 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -295.45492746 Ry
|
|
Harris-Foulkes estimate = -305.85915720 Ry
|
|
estimated scf accuracy < 178.10420555 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.34E-03, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 1.779E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.5722 Ry au, 1.4544 Debye
|
|
Dipole field 0.0054 Ry au,
|
|
|
|
Potential amp. -0.4321 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -300.45852393 Ry
|
|
Harris-Foulkes estimate = -300.89952102 Ry
|
|
estimated scf accuracy < 1.77341490 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.43E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.842E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.4646 Ry au, 1.1808 Debye
|
|
Dipole field 0.0044 Ry au,
|
|
|
|
Potential amp. -0.3508 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -300.51620028 Ry
|
|
Harris-Foulkes estimate = -300.81079446 Ry
|
|
estimated scf accuracy < 3.12799151 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.43E-03, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.834E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.4508 Ry au, 1.1458 Debye
|
|
Dipole field 0.0042 Ry au,
|
|
|
|
Potential amp. -0.3404 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -300.62307027 Ry
|
|
Harris-Foulkes estimate = -300.76129296 Ry
|
|
estimated scf accuracy < 2.99869509 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.43E-03, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.891E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.3550 Ry au, 0.9023 Debye
|
|
Dipole field 0.0033 Ry au,
|
|
|
|
Potential amp. -0.2680 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -300.63775469 Ry
|
|
Harris-Foulkes estimate = -300.68855274 Ry
|
|
estimated scf accuracy < 0.48288477 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-03, avg # of iterations = 7.0
|
|
|
|
negative rho (up, down): 1.921E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.3141 Ry au, 0.7984 Debye
|
|
Dipole field 0.0029 Ry au,
|
|
|
|
Potential amp. -0.2372 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -300.64363737 Ry
|
|
Harris-Foulkes estimate = -300.65986195 Ry
|
|
estimated scf accuracy < 0.32887824 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.22E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.966E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.2424 Ry au, 0.6162 Debye
|
|
Dipole field 0.0023 Ry au,
|
|
|
|
Potential amp. -0.1830 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -300.64465410 Ry
|
|
Harris-Foulkes estimate = -300.65366739 Ry
|
|
estimated scf accuracy < 0.15937804 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.98E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.012E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.1538 Ry au, 0.3910 Debye
|
|
Dipole field 0.0014 Ry au,
|
|
|
|
Potential amp. -0.1162 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -300.64329560 Ry
|
|
Harris-Foulkes estimate = -300.64795254 Ry
|
|
estimated scf accuracy < 0.03775136 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.44E-05, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 2.033E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.1209 Ry au, 0.3073 Debye
|
|
Dipole field 0.0011 Ry au,
|
|
|
|
Potential amp. -0.0913 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -300.64320186 Ry
|
|
Harris-Foulkes estimate = -300.64486838 Ry
|
|
estimated scf accuracy < 0.01617874 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.04E-05, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.109E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0394 Ry au, -0.1001 Debye
|
|
Dipole field -0.0004 Ry au,
|
|
|
|
Potential amp. 0.0297 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -300.64135735 Ry
|
|
Harris-Foulkes estimate = -300.64426724 Ry
|
|
estimated scf accuracy < 0.01957077 Ry
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.04E-05, avg # of iterations = 8.0
|
|
|
|
negative rho (up, down): 2.108E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0295 Ry au, -0.0750 Debye
|
|
Dipole field -0.0003 Ry au,
|
|
|
|
Potential amp. 0.0223 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -300.64229058 Ry
|
|
Harris-Foulkes estimate = -300.64243049 Ry
|
|
estimated scf accuracy < 0.00482629 Ry
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-05, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.126E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0646 Ry au, -0.1642 Debye
|
|
Dipole field -0.0006 Ry au,
|
|
|
|
Potential amp. 0.0488 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -300.64212292 Ry
|
|
Harris-Foulkes estimate = -300.64234801 Ry
|
|
estimated scf accuracy < 0.00780334 Ry
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-05, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 2.128E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0717 Ry au, -0.1822 Debye
|
|
Dipole field -0.0007 Ry au,
|
|
|
|
Potential amp. 0.0541 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
total energy = -300.64220198 Ry
|
|
Harris-Foulkes estimate = -300.64221326 Ry
|
|
estimated scf accuracy < 0.00009295 Ry
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.32E-07, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 2.129E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0719 Ry au, -0.1827 Debye
|
|
Dipole field -0.0007 Ry au,
|
|
|
|
Potential amp. 0.0543 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 8.9 secs
|
|
|
|
total energy = -300.64220766 Ry
|
|
Harris-Foulkes estimate = -300.64221222 Ry
|
|
estimated scf accuracy < 0.00005671 Ry
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.42E-07, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.130E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0734 Ry au, -0.1865 Debye
|
|
Dipole field -0.0007 Ry au,
|
|
|
|
Potential amp. 0.0554 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -300.64220887 Ry
|
|
Harris-Foulkes estimate = -300.64220858 Ry
|
|
estimated scf accuracy < 0.00001126 Ry
|
|
|
|
iteration # 17 ecut= 30.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.81E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.129E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0728 Ry au, -0.1851 Debye
|
|
Dipole field -0.0007 Ry au,
|
|
|
|
Potential amp. 0.0550 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1831 PWs) bands (ev):
|
|
|
|
-24.9034 -12.5086 -9.4026 -8.1080 -8.0491 -5.9132 -5.5687 -5.1286
|
|
-4.7134 -4.5137 -4.0974 -3.9103 -3.6301 -3.4118 -3.3229 -2.8828
|
|
-2.7637 -2.6940 -2.6224 -2.3161 -2.0378 -1.4666 0.1276 1.5532
|
|
|
|
the Fermi energy is -2.2147 ev
|
|
|
|
! total energy = -300.64220926 Ry
|
|
Harris-Foulkes estimate = -300.64221034 Ry
|
|
estimated scf accuracy < 0.00000048 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -2536.10250524 Ry
|
|
hartree contribution = 1295.01806436 Ry
|
|
xc contribution = -98.69297496 Ry
|
|
ewald contribution = 1039.11537436 Ry
|
|
electric field correction = 0.00004974 Ry
|
|
smearing contrib. (-TS) = 0.01978249 Ry
|
|
|
|
convergence has been achieved in 17 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 2.26s CPU 2.30s WALL ( 1 calls)
|
|
electrons : 6.69s CPU 7.23s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
|
|
potinit : 0.47s CPU 0.47s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.55s CPU 2.59s WALL ( 17 calls)
|
|
sum_band : 2.14s CPU 2.36s WALL ( 17 calls)
|
|
v_of_rho : 0.26s CPU 0.27s WALL ( 18 calls)
|
|
newd : 1.64s CPU 1.88s WALL ( 18 calls)
|
|
mix_rho : 0.18s CPU 0.18s WALL ( 17 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.06s CPU 0.07s WALL ( 35 calls)
|
|
regterg : 2.41s CPU 2.46s WALL ( 17 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
addusdens : 1.68s CPU 1.88s WALL ( 17 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.66s CPU 1.68s WALL ( 71 calls)
|
|
s_psi : 0.18s CPU 0.18s WALL ( 71 calls)
|
|
g_psi : 0.02s CPU 0.01s WALL ( 53 calls)
|
|
rdiaghg : 0.09s CPU 0.08s WALL ( 70 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.65s CPU 1.67s WALL ( 71 calls)
|
|
h_psi:calbec : 0.35s CPU 0.33s WALL ( 71 calls)
|
|
vloc_psi : 1.12s CPU 1.16s WALL ( 71 calls)
|
|
add_vuspsi : 0.18s CPU 0.18s WALL ( 71 calls)
|
|
|
|
General routines
|
|
calbec : 0.48s CPU 0.46s WALL ( 88 calls)
|
|
fft : 0.19s CPU 0.21s WALL ( 107 calls)
|
|
fftw : 1.23s CPU 1.27s WALL ( 1210 calls)
|
|
|
|
|
|
PWSCF : 9.17s CPU 9.76s WALL
|
|
|
|
|
|
This run was terminated on: 10: 4:32 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|