mirror of https://gitlab.com/QEF/q-e.git
296 lines
12 KiB
Plaintext
296 lines
12 KiB
Plaintext
|
|
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12:27:31
|
|
|
|
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 vdw2.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
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 301 109 31 10915 2349 287
|
|
Tot 151 55 16
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.6600 a.u.
|
|
unit-cell volume = 227.8567 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 1
|
|
number of electrons = 16.00
|
|
number of Kohn-Sham states= 12
|
|
kinetic-energy cutoff = 18.0000 Ry
|
|
charge density cutoff = 200.0000 Ry
|
|
convergence threshold = 1.0E-06
|
|
mixing beta = 0.5000
|
|
number of iterations used = 20 plain mixing
|
|
Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0)
|
|
|
|
celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000
|
|
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 2.600000 )
|
|
|
|
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 0.384615 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/C.pbe-van_bm.UPF
|
|
MD5 check sum: 1a69bf6b8db32088f5b2163dbdb77a27
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 721 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
|
|
|
|
|
|
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)
|
|
|
|
8 Sym. Ops., with inversion, found ( 4 have fractional translation)
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 )
|
|
2 C tau( 2) = ( 0.5000050 0.2886722 1.9500000 )
|
|
3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 )
|
|
4 C tau( 4) = ( -0.0000050 0.5773532 0.6500000 )
|
|
|
|
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 5458 G-vectors FFT dimensions: ( 24, 24, 60)
|
|
|
|
Smooth grid: 1175 G-vectors FFT dimensions: ( 15, 15, 36)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.03 Mb ( 144, 12)
|
|
NL pseudopotentials 0.07 Mb ( 144, 32)
|
|
Each V/rho on FFT grid 0.53 Mb ( 34560)
|
|
Each G-vector array 0.04 Mb ( 5458)
|
|
G-vector shells 0.00 Mb ( 616)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.05 Mb ( 144, 48)
|
|
Each subspace H/S matrix 0.02 Mb ( 48, 48)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 12)
|
|
Arrays for rho mixing 10.55 Mb ( 34560, 20)
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 15.99984, 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 0.7 secs
|
|
|
|
per-process dynamical memory: 14.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 18.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -44.57815845 Ry
|
|
Harris-Foulkes estimate = -44.81906761 Ry
|
|
estimated scf accuracy < 0.73722182 Ry
|
|
|
|
iteration # 2 ecut= 18.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.61E-03, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -44.58822945 Ry
|
|
Harris-Foulkes estimate = -44.61746438 Ry
|
|
estimated scf accuracy < 0.10635190 Ry
|
|
|
|
iteration # 3 ecut= 18.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.65E-04, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -44.60177156 Ry
|
|
Harris-Foulkes estimate = -44.60059507 Ry
|
|
estimated scf accuracy < 0.00442311 Ry
|
|
|
|
iteration # 4 ecut= 18.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.76E-05, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -44.60211087 Ry
|
|
Harris-Foulkes estimate = -44.60214728 Ry
|
|
estimated scf accuracy < 0.00015345 Ry
|
|
|
|
iteration # 5 ecut= 18.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.59E-07, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -44.60216544 Ry
|
|
Harris-Foulkes estimate = -44.60216370 Ry
|
|
estimated scf accuracy < 0.00002551 Ry
|
|
|
|
iteration # 6 ecut= 18.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
-11.7295 -11.2751 -0.7629 1.8352 5.3165 5.3169 5.4753 5.4758
|
|
12.1611 16.8697 16.8703 16.9101
|
|
|
|
the Fermi energy is 10.0223 ev
|
|
|
|
! total energy = -44.60217220 Ry
|
|
Harris-Foulkes estimate = -44.60216779 Ry
|
|
estimated scf accuracy < 0.00000062 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -6.82137667 Ry
|
|
hartree contribution = 12.86144155 Ry
|
|
xc contribution = -14.76978727 Ry
|
|
ewald contribution = -35.87244982 Ry
|
|
smearing contrib. (-TS) = -0.00000000 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00003490 -0.00002015 -0.00000000
|
|
atom 2 type 1 force = -0.00006972 0.00004025 0.00000000
|
|
atom 3 type 1 force = -0.00003490 0.00002015 -0.00000000
|
|
atom 4 type 1 force = 0.00006972 -0.00004025 0.00000000
|
|
|
|
Total force = 0.000127 Total SCF correction = 0.000075
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -378.94
|
|
-0.00299097 -0.00000019 0.00000000 -439.99 -0.03 0.00
|
|
-0.00000019 -0.00299119 0.00000000 -0.03 -440.02 0.00
|
|
0.00000000 0.00000000 -0.00174578 0.00 0.00 -256.81
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.32s CPU 0.38s WALL ( 1 calls)
|
|
electrons : 1.05s CPU 1.19s WALL ( 1 calls)
|
|
forces : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
stress : 0.29s CPU 0.31s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.16s CPU 0.22s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.03s CPU 0.03s WALL ( 6 calls)
|
|
sum_band : 0.06s CPU 0.06s WALL ( 6 calls)
|
|
v_of_rho : 1.05s CPU 1.23s WALL ( 7 calls)
|
|
newd : 0.04s CPU 0.05s WALL ( 7 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
regterg : 0.03s CPU 0.03s WALL ( 6 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
addusdens : 0.03s CPU 0.03s WALL ( 6 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.03s CPU 0.03s WALL ( 21 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 14 calls)
|
|
rdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
fft : 0.46s CPU 0.49s WALL ( 510 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
fftw : 0.02s CPU 0.02s WALL ( 230 calls)
|
|
interpolate : 0.02s CPU 0.02s WALL ( 13 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
PWSCF : 2.05s CPU 2.35s WALL
|
|
|
|
|
|
This run was terminated on: 12:27:33 8Jan2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|