mirror of https://gitlab.com/QEF/q-e.git
351 lines
14 KiB
Plaintext
351 lines
14 KiB
Plaintext
|
|
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:15:49
|
|
|
|
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 4 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
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
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = VDW-DF ( 1 4 4 0 1 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
|
|
|
|
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 65 46 15 2276 1235 259
|
|
Max 67 47 16 2279 1237 264
|
|
Sum 265 187 61 9111 4943 1045
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.6463 a.u.
|
|
unit-cell volume = 224.3370 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 1
|
|
number of electrons = 16.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 30.0000 Ry
|
|
charge density cutoff = 180.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = VDW-DF ( 1 4 4 0 1 0)
|
|
|
|
celldm(1)= 4.646303 celldm(2)= 0.000000 celldm(3)= 2.582543
|
|
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) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 2.582543 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 -0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 -0.000000 0.387215 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/home/pietro/espresso-svn/pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 627 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
vdW kernel table read from file vdW_kernel_table
|
|
MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.00000 C ( 1.00)
|
|
|
|
24 Sym. Ops., with inversion, found (12 have fractional translation)
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 )
|
|
3 C tau( 3) = ( 0.0000000 0.0000000 1.2912714 )
|
|
4 C tau( 4) = ( 0.5000000 0.2886751 1.2912714 )
|
|
|
|
number of k points= 6
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.2500000
|
|
k( 2) = ( 0.1250000 0.5051815 0.0968038), wk = 0.5000000
|
|
k( 3) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.5000000
|
|
k( 4) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000
|
|
k( 5) = ( 0.3750000 0.6495191 0.0968038), wk = 0.2500000
|
|
k( 6) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000
|
|
|
|
Dense grid: 9111 G-vectors FFT dimensions: ( 20, 20, 54)
|
|
|
|
Smooth grid: 4943 G-vectors FFT dimensions: ( 18, 18, 45)
|
|
|
|
Estimated max dynamical RAM per process > 1.68Mb
|
|
|
|
Estimated total allocated dynamical RAM > 6.74Mb
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 15.99979, renormalised to 16.00000
|
|
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
% %
|
|
% You are using vdW-DF, which was implemented by the Thonhauser group. %
|
|
% Please cite the following two papers that made this development %
|
|
% possible and the two reviews that describe the various versions: %
|
|
% %
|
|
% T. Thonhauser et al., PRL 115, 136402 (2015). %
|
|
% T. Thonhauser et al., PRB 76, 125112 (2007). %
|
|
% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
|
|
% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
|
|
% %
|
|
% %
|
|
% If you are calculating the stress with vdW-DF, please also cite: %
|
|
% %
|
|
% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
|
|
% %
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
|
|
Starting wfc are 16 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
per-process dynamical memory: 15.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -45.81535880 Ry
|
|
Harris-Foulkes estimate = -46.05258303 Ry
|
|
estimated scf accuracy < 0.42906596 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.68E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -45.87728606 Ry
|
|
Harris-Foulkes estimate = -45.87594654 Ry
|
|
estimated scf accuracy < 0.00525174 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.28E-05, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -45.87811762 Ry
|
|
Harris-Foulkes estimate = -45.87793004 Ry
|
|
estimated scf accuracy < 0.00039868 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-06, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -45.87815390 Ry
|
|
Harris-Foulkes estimate = -45.87815229 Ry
|
|
estimated scf accuracy < 0.00000423 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.64E-08, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -45.87815740 Ry
|
|
Harris-Foulkes estimate = -45.87815726 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-09, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -45.87815744 Ry
|
|
Harris-Foulkes estimate = -45.87815751 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.30E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -45.87815748 Ry
|
|
Harris-Foulkes estimate = -45.87815749 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.76E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -45.87815748 Ry
|
|
Harris-Foulkes estimate = -45.87815748 Ry
|
|
estimated scf accuracy < 1.8E-10 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-12, avg # of iterations = 3.8
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -45.87815748 Ry
|
|
Harris-Foulkes estimate = -45.87815748 Ry
|
|
estimated scf accuracy < 1.1E-10 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.67E-13, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -45.87815748 Ry
|
|
Harris-Foulkes estimate = -45.87815748 Ry
|
|
estimated scf accuracy < 3.1E-12 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0968 ( 619 PWs) bands (ev):
|
|
|
|
-10.9292 -10.6363 0.5597 1.2917 1.3409 2.2425 2.3780 2.4123
|
|
|
|
k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev):
|
|
|
|
-7.4066 -7.1849 -4.4847 -4.3166 0.0918 0.1800 4.5348 5.6329
|
|
|
|
k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev):
|
|
|
|
-9.4801 -9.2135 -1.4960 -1.3776 0.8616 0.9353 2.2769 3.8186
|
|
|
|
k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev):
|
|
|
|
-11.6656 -11.3594 -0.3285 1.4093 3.0718 3.1253 3.7433 3.7832
|
|
|
|
k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev):
|
|
|
|
-5.8014 -5.6911 -4.8560 -4.8135 -2.1716 -2.0649 6.2356 6.8601
|
|
|
|
k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev):
|
|
|
|
-8.7696 -8.5164 -3.1851 -3.0257 1.4468 1.5077 3.0669 4.4844
|
|
|
|
highest occupied level (ev): 6.8601
|
|
|
|
! total energy = -45.87815748 Ry
|
|
Harris-Foulkes estimate = -45.87815748 Ry
|
|
estimated scf accuracy < 8.5E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -7.16846311 Ry
|
|
hartree contribution = 11.99234856 Ry
|
|
xc contribution = -14.43286553 Ry
|
|
ewald contribution = -36.26917740 Ry
|
|
|
|
convergence has been achieved in 11 iterations
|
|
|
|
Writing output data file graphite.save
|
|
|
|
init_run : 0.14s CPU 0.17s WALL ( 1 calls)
|
|
electrons : 1.04s CPU 1.16s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.56s CPU 0.61s WALL ( 11 calls)
|
|
sum_band : 0.13s CPU 0.17s WALL ( 11 calls)
|
|
v_of_rho : 0.32s CPU 0.34s WALL ( 12 calls)
|
|
newd : 0.04s CPU 0.04s WALL ( 12 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.01s WALL ( 138 calls)
|
|
cegterg : 0.54s CPU 0.59s WALL ( 66 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 66 calls)
|
|
addusdens : 0.03s CPU 0.04s WALL ( 11 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.41s CPU 0.48s WALL ( 243 calls)
|
|
s_psi : 0.02s CPU 0.03s WALL ( 243 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 171 calls)
|
|
cdiaghg : 0.06s CPU 0.04s WALL ( 237 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.41s CPU 0.48s WALL ( 243 calls)
|
|
h_psi:calbec : 0.03s CPU 0.04s WALL ( 243 calls)
|
|
vloc_psi : 0.36s CPU 0.40s WALL ( 243 calls)
|
|
add_vuspsi : 0.02s CPU 0.03s WALL ( 243 calls)
|
|
|
|
General routines
|
|
calbec : 0.05s CPU 0.06s WALL ( 309 calls)
|
|
fft : 0.08s CPU 0.13s WALL ( 787 calls)
|
|
ffts : 0.02s CPU 0.01s WALL ( 23 calls)
|
|
fftw : 0.38s CPU 0.44s WALL ( 3744 calls)
|
|
interpolate : 0.02s CPU 0.01s WALL ( 23 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.12s CPU 0.15s WALL ( 4554 calls)
|
|
|
|
PWSCF : 1.61s CPU 1.83s WALL
|
|
|
|
|
|
This run was terminated on: 17:15:51 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|