mirror of https://gitlab.com/QEF/q-e.git
297 lines
12 KiB
Plaintext
297 lines
12 KiB
Plaintext
|
|
Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:26
|
|
|
|
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
|
|
|
|
Parallel version (MPI), running on 2 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 2
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
|
|
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
|
|
|
|
============================================================
|
|
| pseudopotential report for atomic species: 1 |
|
|
| pseudo potential version 7 3 2 |
|
|
------------------------------------------------------------
|
|
| hydrogen PBE exchange-corr |
|
|
| z = 1. zv( 1) = 1. exfact = 5.00000 |
|
|
| ifpcor = 0 atomic energy = -0.91772 Ry |
|
|
| index orbital occupation energy |
|
|
| 1 100 1.00 -0.48 |
|
|
| rinner = 0.5000 |
|
|
| new generation scheme: |
|
|
| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
|
|
| ibeta l epsilon rcut |
|
|
| 1 0 -0.48 0.80 |
|
|
============================================================
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 152 152 44 4138 4138 602
|
|
Max 153 153 45 4141 4141 603
|
|
Sum 305 305 89 8279 8279 1205
|
|
|
|
|
|
|
|
bravais-lattice index = 6
|
|
lattice parameter (alat) = 7.0000 a.u.
|
|
unit-cell volume = 686.0000 (a.u.)^3
|
|
number of atoms/cell = 12
|
|
number of atomic types = 1
|
|
number of electrons = 12.00
|
|
number of Kohn-Sham states= 20
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
convergence threshold = 1.0E-06
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 7.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
|
|
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 2.000000 )
|
|
|
|
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 0.500000 )
|
|
|
|
|
|
PseudoPot. # 1 for hy read from file:
|
|
/home/pietro/espresso-svn/pseudo/H_US.van
|
|
MD5 check sum: a9a9bfe98ff56cf4de197d71fc46bb44
|
|
Pseudo is Ultrasoft, Zval = 1.0
|
|
Generated by Vanderbilt code, v. 7.3.2
|
|
Using radial grid of 399 points, 1 beta functions with:
|
|
l(1) = 0
|
|
Q(r) pseudized with 8 coefficients, rinner = 0.500
|
|
|
|
atomic species valence mass pseudopotential
|
|
H 1.00 1.00000 hy( 1.00)
|
|
|
|
4 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 H tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 H tau( 2) = ( 0.0000000 0.0000000 0.2000000 )
|
|
3 H tau( 3) = ( 0.0000000 0.0000000 0.4000000 )
|
|
4 H tau( 4) = ( 0.0000000 0.0000000 0.6000000 )
|
|
5 H tau( 5) = ( 0.0000000 0.0000000 0.8000000 )
|
|
6 H tau( 6) = ( 0.0000000 0.0000000 1.0000000 )
|
|
7 H tau( 7) = ( 0.0000000 0.0000000 1.2000000 )
|
|
8 H tau( 8) = ( 0.0000000 0.0000000 1.4000000 )
|
|
9 H tau( 9) = ( 0.0000000 0.0000000 1.6000000 )
|
|
10 H tau( 10) = ( 0.0000000 0.0000000 1.8000000 )
|
|
11 H tau( 11) = ( 0.3500000 0.3500000 0.8900000 )
|
|
12 H tau( 12) = ( 0.3500000 0.3500000 1.1100000 )
|
|
|
|
number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0312500), wk = 0.5000000
|
|
k( 2) = ( 0.0000000 0.0000000 0.0937500), wk = 0.5000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.1562500), wk = 0.5000000
|
|
k( 4) = ( 0.0000000 0.0000000 0.2187500), wk = 0.5000000
|
|
|
|
Dense grid: 8279 G-vectors FFT dimensions: ( 20, 20, 40)
|
|
|
|
Estimated max dynamical RAM per process > 4.56MB
|
|
|
|
Estimated total allocated dynamical RAM > 9.11MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 11.99989, renormalised to 12.00000
|
|
Starting wfc are 12 randomized atomic wfcs + 8 random wfc
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
per-process dynamical memory: 6.1 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 7.0
|
|
|
|
negative rho (up, down): 1.109E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -12.99472039 Ry
|
|
Harris-Foulkes estimate = -13.38022909 Ry
|
|
estimated scf accuracy < 0.77782810 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.48E-03, avg # of iterations = 1.5
|
|
|
|
negative rho (up, down): 5.799E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -13.03353463 Ry
|
|
Harris-Foulkes estimate = -13.04201887 Ry
|
|
estimated scf accuracy < 0.01567711 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.31E-04, avg # of iterations = 4.8
|
|
|
|
negative rho (up, down): 4.543E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -13.03556787 Ry
|
|
Harris-Foulkes estimate = -13.03583588 Ry
|
|
estimated scf accuracy < 0.00048510 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.04E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.086E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -13.03567989 Ry
|
|
Harris-Foulkes estimate = -13.03568801 Ry
|
|
estimated scf accuracy < 0.00003342 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.78E-07, avg # of iterations = 1.8
|
|
|
|
negative rho (up, down): 4.189E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -13.03568507 Ry
|
|
Harris-Foulkes estimate = -13.03568648 Ry
|
|
estimated scf accuracy < 0.00000254 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.11E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.072E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0312 ( 992 PWs) bands (ev):
|
|
|
|
-15.1943 -12.8508 -12.1686 -7.2633 -4.8728 -3.5369 2.3015 2.8210
|
|
5.1364 6.0037 7.1421 7.7923 7.9918 8.4950 8.5145 9.1384
|
|
9.7517 10.4370 10.6357 10.8908
|
|
|
|
k = 0.0000 0.0000 0.0938 ( 1004 PWs) bands (ev):
|
|
|
|
-15.1106 -13.4331 -11.4217 -7.3596 -6.0287 -2.1086 2.0476 3.2040
|
|
5.1630 6.0867 6.3675 6.8335 7.7514 8.2180 8.4690 8.8390
|
|
9.8791 10.1349 11.6622 12.1492
|
|
|
|
k = 0.0000 0.0000 0.1562 ( 1008 PWs) bands (ev):
|
|
|
|
-14.9457 -13.9357 -10.5899 -7.8107 -6.7465 -0.5863 1.8528 3.6234
|
|
4.4961 5.2801 6.2503 6.4798 7.2932 7.8482 8.2903 9.3816
|
|
9.6763 10.7476 12.0414 12.6903
|
|
|
|
k = 0.0000 0.0000 0.2188 ( 1008 PWs) bands (ev):
|
|
|
|
-14.6976 -14.3516 -9.6902 -8.7035 -6.9227 1.0049 1.7625 2.7694
|
|
3.9425 5.1343 6.4755 6.6286 6.9065 7.1337 8.3940 9.4030
|
|
10.2293 11.2236 11.6799 12.6990
|
|
|
|
the Fermi energy is 1.1303 ev
|
|
|
|
! total energy = -13.03568553 Ry
|
|
Harris-Foulkes estimate = -13.03568600 Ry
|
|
estimated scf accuracy < 0.00000072 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.15363172 Ry
|
|
hartree contribution = 8.96498480 Ry
|
|
xc contribution = -9.17963693 Ry
|
|
ewald contribution = 1.33219057 Ry
|
|
smearing contrib. (-TS) = 0.00040775 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Writing output data file chainH2.save
|
|
|
|
init_run : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
electrons : 0.46s CPU 0.48s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.39s CPU 0.41s WALL ( 6 calls)
|
|
sum_band : 0.04s CPU 0.03s WALL ( 6 calls)
|
|
v_of_rho : 0.04s CPU 0.03s WALL ( 7 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 52 calls)
|
|
cegterg : 0.39s CPU 0.40s WALL ( 24 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 24 calls)
|
|
addusdens : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.18s CPU 0.16s WALL ( 108 calls)
|
|
s_psi : 0.00s CPU 0.01s WALL ( 108 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 80 calls)
|
|
cdiaghg : 0.07s CPU 0.09s WALL ( 104 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.18s CPU 0.15s WALL ( 108 calls)
|
|
h_psi:calbec : 0.01s CPU 0.02s WALL ( 108 calls)
|
|
vloc_psi : 0.15s CPU 0.13s WALL ( 108 calls)
|
|
add_vuspsi : 0.02s CPU 0.01s WALL ( 108 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.02s WALL ( 132 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 89 calls)
|
|
fftw : 0.13s CPU 0.12s WALL ( 3186 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.04s CPU 0.04s WALL ( 3275 calls)
|
|
|
|
PWSCF : 0.55s CPU 0.57s WALL
|
|
|
|
|
|
This run was terminated on: 10:10:26 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|