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Program PWSCF v.6.5 starts on 26May2020 at 10:10:50
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card / ignored
Warning: card &CELL ignored
Warning: card / ignored
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
file C.UPF: wavefunction(s) 3d renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= VDW-DF-CX
( 1 4 27 0 1 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 361 361 121 14557 14557 2999
bravais-lattice index = 4
lattice parameter (alat) = 4.6511 a.u.
unit-cell volume = 231.7877 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation= VDW-DF-CX
( 1 4 27 0 1 0 0)
celldm(1)= 4.651137 celldm(2)= 0.000000 celldm(3)= 2.660004
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 2.660004 )
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 0.375939 )
PseudoPot. # 1 for C read from file:
/home/giannozz/q-e-mio/test-suite/..//pseudo/C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
C 4.00 10.80000 C ( 1.00)
24 Sym. Ops., with inversion, found (12 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
isym = 5 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
isym = 6 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
isym = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 8) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 9) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(10) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
isym = 12 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s(12) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(14) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s(17) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(17) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(18) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(19) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s(19) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(20) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( -1.3300019 )
isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.3300019 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(23) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group D_6h(6/mmm)
there are 12 classes
the character table:
E 2C6 2C3 C2 3C2' 3C2'' i 2S3 2S6 s_h 3s_d 3s_v
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
A_2g 1.00 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 1.00 -1.00 -1.00
B_1g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00
E_1g 2.00 1.00 -1.00 -2.00 0.00 0.00 2.00 1.00 -1.00 -2.00 0.00 0.00
E_2g 2.00 -1.00 -1.00 2.00 0.00 0.00 2.00 -1.00 -1.00 2.00 0.00 0.00
A_1u 1.00 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_1u 1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
E_1u 2.00 1.00 -1.00 -2.00 0.00 0.00 -2.00 -1.00 1.00 2.00 0.00 0.00
E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2C6 5 6
60 deg rotation - cryst. axis [0,0,1]
2C3 7 8
120 deg rotation - cryst. axis [0,0,1]
C2 2
180 deg rotation - cart. axis [0,0,1]
3C2' 4 12 11
180 deg rotation - cart. axis [1,0,0]
3C2'' 3 9 10
180 deg rotation - cart. axis [0,1,0]
i 13
inversion
2S3 17 18
inv. 60 deg rotation - cryst. axis [0,0,1]
2S6 19 20
inv. 120 deg rotation - cryst. axis [0,0,1]
s_h 14
inv. 180 deg rotation - cart. axis [0,0,1]
3s_d 16 24 23
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 15 21 22
inv. 180 deg rotation - cart. axis [0,1,0]
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 1.3300019 )
4 C tau( 4) = ( 0.5000000 0.2886751 1.3300019 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.3333333 0.6666667 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.0000000 0.5000000 )
4 C tau( 4) = ( 0.6666667 0.3333333 0.5000000 )
number of k points= 18 Gaussian smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.1000000 0.1732051 0.0626566), wk = 0.1066667
k( 2) = ( 0.1000000 0.1732051 -0.1879697), wk = 0.0533333
k( 3) = ( 0.1000000 0.4041452 0.0626566), wk = 0.2133333
k( 4) = ( 0.1000000 0.4041452 -0.1879697), wk = 0.1066667
k( 5) = ( 0.1000000 -0.5196152 0.0626566), wk = 0.2133333
k( 6) = ( 0.1000000 -0.5196152 -0.1879697), wk = 0.1066667
k( 7) = ( 0.1000000 -0.2886751 0.0626566), wk = 0.2133333
k( 8) = ( 0.1000000 -0.2886751 -0.1879697), wk = 0.1066667
k( 9) = ( 0.1000000 -0.0577350 0.0626566), wk = 0.1066667
k( 10) = ( 0.1000000 -0.0577350 -0.1879697), wk = 0.0533333
k( 11) = ( 0.3000000 0.5196152 0.0626566), wk = 0.1066667
k( 12) = ( 0.3000000 0.5196152 -0.1879697), wk = 0.0533333
k( 13) = ( 0.3000000 -0.4041452 0.0626566), wk = 0.2133333
k( 14) = ( 0.3000000 -0.4041452 -0.1879697), wk = 0.1066667
k( 15) = ( 0.3000000 -0.1732051 0.0626566), wk = 0.1066667
k( 16) = ( 0.3000000 -0.1732051 -0.1879697), wk = 0.0533333
k( 17) = ( -0.5000000 -0.8660254 0.0626566), wk = 0.0533333
k( 18) = ( -0.5000000 -0.8660254 -0.1879697), wk = 0.0266667
cryst. coord.
k( 1) = ( 0.1000000 0.1000000 0.1666667), wk = 0.1066667
k( 2) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0533333
k( 3) = ( 0.1000000 0.3000000 0.1666667), wk = 0.2133333
k( 4) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.1066667
k( 5) = ( 0.1000000 -0.5000000 0.1666667), wk = 0.2133333
k( 6) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.1066667
k( 7) = ( 0.1000000 -0.3000000 0.1666667), wk = 0.2133333
k( 8) = ( 0.1000000 -0.3000000 -0.5000000), wk = 0.1066667
k( 9) = ( 0.1000000 -0.1000000 0.1666667), wk = 0.1066667
k( 10) = ( 0.1000000 -0.1000000 -0.5000000), wk = 0.0533333
k( 11) = ( 0.3000000 0.3000000 0.1666667), wk = 0.1066667
k( 12) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0533333
k( 13) = ( 0.3000000 -0.5000000 0.1666667), wk = 0.2133333
k( 14) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.1066667
k( 15) = ( 0.3000000 -0.3000000 0.1666667), wk = 0.1066667
k( 16) = ( 0.3000000 -0.3000000 -0.5000000), wk = 0.0533333
k( 17) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0533333
k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0266667
Dense grid: 14557 G-vectors FFT dimensions: ( 24, 24, 64)
Dynamical RAM for wfc: 0.56 MB
Dynamical RAM for wfc (w. buffer): 10.55 MB
Dynamical RAM for str. fact: 0.22 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.44 MB
Dynamical RAM for qrad: 0.11 MB
Dynamical RAM for rho,v,vnew: 1.51 MB
Dynamical RAM for rhoin: 0.50 MB
Dynamical RAM for rho*nmix: 3.55 MB
Dynamical RAM for G-vectors: 0.94 MB
Dynamical RAM for h,s,v(r/c): 0.29 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 2.22 MB
Dynamical RAM for hpsi: 2.22 MB
Dynamical RAM for wfcinit/wfcrot: 2.03 MB
Estimated static dynamical RAM per process > 19.68 MB
Estimated max dynamical RAM per process > 24.42 MB
Initial potential from superposition of free atoms
starting charge 15.99986, 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). %
% %
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Carrying out vdW-DF run using the following parameters:
Nqs = 20 Npoints = 1024 r_max = 100.000
q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263
0.23128650 0.31572767 0.41458969 0.53033537
0.66584808 0.82450364 1.01025438 1.22772762
1.48234092 1.78043706 2.12944203 2.53805004
3.01644009 3.57652955 4.23227104 5.00000000
-----------------------------------------------
Non-local corr. energy = 0.11783489 Ry
-----------------------------------------------
Starting wfcs are 36 randomized atomic wfcs
total cpu time spent up to now is 33.8 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.8
-----------------------------------------------
Non-local corr. energy = 0.14047529 Ry
-----------------------------------------------
total cpu time spent up to now is 34.5 secs
total energy = -45.86850283 Ry
estimated scf accuracy < 0.43191557 Ry
iteration # 2 ecut= 60.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.70E-03, avg # of iterations = 1.2
-----------------------------------------------
Non-local corr. energy = 0.15004037 Ry
-----------------------------------------------
total cpu time spent up to now is 34.8 secs
total energy = -45.88486026 Ry
estimated scf accuracy < 0.03839646 Ry
iteration # 3 ecut= 60.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.40E-04, avg # of iterations = 2.9
-----------------------------------------------
Non-local corr. energy = 0.14975021 Ry
-----------------------------------------------
total cpu time spent up to now is 35.2 secs
total energy = -45.89056621 Ry
estimated scf accuracy < 0.00116405 Ry
iteration # 4 ecut= 60.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 7.28E-06, avg # of iterations = 2.9
-----------------------------------------------
Non-local corr. energy = 0.15016699 Ry
-----------------------------------------------
total cpu time spent up to now is 35.6 secs
total energy = -45.89062385 Ry
estimated scf accuracy < 0.00004143 Ry
iteration # 5 ecut= 60.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.59E-07, avg # of iterations = 1.9
-----------------------------------------------
Non-local corr. energy = 0.15016482 Ry
-----------------------------------------------
total cpu time spent up to now is 36.0 secs
total energy = -45.89063241 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 6 ecut= 60.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.55E-09, avg # of iterations = 1.7
-----------------------------------------------
Non-local corr. energy = 0.15016549 Ry
-----------------------------------------------
total cpu time spent up to now is 36.4 secs
total energy = -45.89063251 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 7 ecut= 60.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.01E-09, avg # of iterations = 2.0
-----------------------------------------------
Non-local corr. energy = 0.15016708 Ry
-----------------------------------------------
total cpu time spent up to now is 36.7 secs
total energy = -45.89063254 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 8 ecut= 60.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 9.84E-12, avg # of iterations = 2.1
-----------------------------------------------
Non-local corr. energy = 0.15016785 Ry
-----------------------------------------------
total cpu time spent up to now is 37.1 secs
End of self-consistent calculation
k = 0.1000 0.1732 0.0627 ( 1820 PWs) bands (ev):
-11.6548 -11.3436 -0.5947 1.2648 1.7112 1.7499 2.4939 2.5216
12.7143 15.8356 16.0106 16.0460 16.3812 17.3762 17.4535 18.0731
21.1242 21.3802 27.4785 27.9301
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1000 0.1732-0.1880 ( 1820 PWs) bands (ev):
-11.5044 -11.5044 0.2559 0.2559 1.7313 1.7313 2.5069 2.5069
15.0079 15.0079 15.9393 15.9393 16.2954 16.2954 17.4148 17.4148
21.2460 21.2460 28.3525 28.3525
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1000 0.4041 0.0627 ( 1824 PWs) bands (ev):
-9.3420 -9.0770 -2.8769 -2.7339 0.3519 0.4244 2.1439 3.7350
10.9450 11.7546 15.3854 15.7347 16.1944 19.6004 20.9732 22.0634
22.8556 24.4736 25.8240 26.5569
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1000 0.4041-0.1880 ( 1814 PWs) bands (ev):
-9.2132 -9.2132 -2.8064 -2.8064 0.3878 0.3878 2.8847 2.8847
11.3146 11.3146 15.8451 15.8451 17.5396 17.5396 21.4991 21.4991
23.5613 23.5613 26.0407 26.0407
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1000-0.5196 0.0627 ( 1821 PWs) bands (ev):
-7.5921 -7.3701 -5.2391 -5.0629 -0.1202 -0.0424 3.9763 5.0415
8.7851 9.5481 15.4571 15.8945 17.6299 19.6978 20.5762 21.6097
24.5151 25.4861 26.3707 27.8958
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1000-0.5196-0.1880 ( 1824 PWs) bands (ev):
-7.4833 -7.4833 -5.1535 -5.1535 -0.0817 -0.0817 4.5232 4.5232
9.0574 9.0574 15.6656 15.6656 18.9252 18.9252 21.2671 21.2671
24.4763 24.4763 26.6521 26.6521
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1000-0.2887 0.0627 ( 1818 PWs) bands (ev):
-10.7188 -10.4265 -0.4027 -0.3123 0.5311 1.2611 1.3177 2.3024
13.6286 13.8606 14.1946 16.0160 16.3316 18.7767 19.1695 19.4020
23.0522 23.5363 24.9829 27.0147
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1000-0.2887-0.1880 ( 1826 PWs) bands (ev):
-10.5773 -10.5773 -0.3578 -0.3578 1.2884 1.2884 1.3454 1.3454
13.9035 13.9035 15.8122 15.8122 16.4756 16.4756 19.2866 19.2866
23.2053 23.2053 25.8494 25.8494
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1000-0.0577 0.0627 ( 1820 PWs) bands (ev):
-12.1274 -11.8068 -1.1680 0.7305 3.0029 3.0441 3.4154 3.4483
12.1560 15.4206 15.5296 16.3141 16.3678 17.4177 17.6371 17.7238
20.1141 20.3525 27.2681 30.1811
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1000-0.0577-0.1880 ( 1818 PWs) bands (ev):
-11.9726 -11.9726 -0.3007 -0.3007 3.0235 3.0235 3.4318 3.4318
14.5435 14.5435 15.5124 15.5124 16.3404 16.3404 17.5633 17.5633
20.2377 20.2377 30.0008 30.0008
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3000 0.5196 0.0627 ( 1800 PWs) bands (ev):
-6.3710 -6.1797 -4.6585 -4.5639 -3.1383 -3.0812 5.4794 6.4932
7.7254 8.3848 17.9139 18.1090 19.1536 19.9187 19.9360 21.1958
21.5887 24.0276 25.3092 26.6122
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3000 0.5196-0.1880 ( 1816 PWs) bands (ev):
-6.2769 -6.2769 -4.6101 -4.6101 -3.1148 -3.1148 5.9983 5.9983
8.0256 8.0256 17.3609 17.3609 20.3845 20.3845 21.0589 21.0589
22.1296 22.1296 26.0050 26.0050
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3000-0.4041 0.0627 ( 1818 PWs) bands (ev):
-8.0136 -7.7764 -3.7995 -3.6608 -1.5261 -1.4288 3.6665 5.0403
9.3902 10.0497 16.9475 17.7491 18.4514 19.0501 19.9464 20.4968
21.6599 24.6980 25.9286 27.4826
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3000-0.4041-0.1880 ( 1802 PWs) bands (ev):
-7.8978 -7.8978 -3.7308 -3.7308 -1.4789 -1.4789 4.3199 4.3199
9.7035 9.7035 17.6076 17.6076 18.4402 18.4402 20.7265 20.7265
22.2776 22.2776 26.9660 26.9660
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3000-0.1732 0.0627 ( 1820 PWs) bands (ev):
-10.2554 -9.9721 -1.6743 -1.5466 1.0771 1.4289 1.4831 2.7923
12.4596 13.2488 14.3298 14.9513 15.3569 19.2761 22.0325 22.0750
22.1437 23.5313 25.2567 27.3778
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3000-0.1732-0.1880 ( 1820 PWs) bands (ev):
-10.1181 -10.1181 -1.6113 -1.6113 1.4559 1.4559 1.8682 1.8682
12.8109 12.8109 15.0454 15.0454 16.7299 16.7299 22.0523 22.0523
22.7502 22.7502 26.1723 26.1723
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.8660 0.0627 ( 1828 PWs) bands (ev):
-7.0262 -6.9048 -6.0893 -6.0000 0.5340 0.5928 4.2649 4.9464
8.5325 9.1680 14.4835 14.8995 18.6521 18.6932 21.2886 22.3444
26.5702 26.7383 26.7505 27.5226
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.8660-0.1880 ( 1836 PWs) bands (ev):
-6.9582 -6.9582 -6.0569 -6.0569 0.5633 0.5633 4.6693 4.6693
8.6728 8.6728 14.6855 14.6855 19.6974 19.6974 20.9126 20.9126
26.5423 26.5423 26.7444 26.7444
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 7.0411 ev
! total energy = -45.89063254 Ry
estimated scf accuracy < 2.1E-10 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -45.89063254 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -9.70807877 Ry
hartree contribution = 12.82412620 Ry
xc contribution = -14.06490225 Ry
ewald contribution = -34.94177771 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
The non-local contrib. to forces
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000
The ionic contribution to forces
atom 1 type 1 force = -0.00000009 0.00000005 -0.00000000
atom 2 type 1 force = 0.00000009 -0.00000005 -0.00000000
atom 3 type 1 force = 0.00000009 -0.00000005 0.00000000
atom 4 type 1 force = -0.00000009 0.00000005 0.00000000
The local contribution to forces
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
atom 2 type 1 force = 0.00000008 -0.00000005 -0.00000000
atom 3 type 1 force = -0.00000000 0.00000000 0.00000000
atom 4 type 1 force = -0.00000008 0.00000005 0.00000000
The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 -0.00000000 -0.00000000
atom 4 type 1 force = -0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -100.71
-0.00103340 0.00000000 0.00000000 -152.02 0.00 0.00
0.00000000 -0.00103340 -0.00000000 0.00 -152.02 -0.00
0.00000000 0.00000000 0.00001305 0.00 0.00 1.92
kinetic stress (kbar) 13577.64 -0.00 0.00
-0.00 13577.64 0.00
0.00 0.00 15041.33
local stress (kbar) -21413.78 0.00 -0.00
0.00 -21413.78 -0.00
-0.00 -0.00 21543.10
nonloc. stress (kbar) 401.72 0.00 0.00
0.00 401.72 0.00
0.00 0.00 348.98
hartree stress (kbar) 7073.51 0.00 -0.00
0.00 7073.51 0.00
-0.00 0.00 -6008.14
exc-cor stress (kbar) -2763.78 0.00 0.00
0.00 -2763.78 -0.00
0.00 -0.00 -2895.86
corecor stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
ewald stress (kbar) 2964.68 -0.00 -0.00
-0.00 2964.68 -0.00
-0.00 -0.00 -28105.32
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
DFT-D stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 7.98 -0.00 0.00
-0.00 7.98 -0.00
0.00 -0.00 77.83
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
Writing output data file ./atomns.save/
init_run : 33.74s CPU 33.81s WALL ( 1 calls)
electrons : 3.21s CPU 3.31s WALL ( 1 calls)
forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.25s CPU 0.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.24s CPU 0.24s WALL ( 1 calls)
wfcinit:atom : 0.01s CPU 0.01s WALL ( 18 calls)
wfcinit:wfcr : 0.20s CPU 0.20s WALL ( 18 calls)
potinit : 33.47s CPU 33.49s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 2.39s CPU 2.42s WALL ( 8 calls)
sum_band : 0.45s CPU 0.45s WALL ( 8 calls)
v_of_rho : 33.82s CPU 33.91s WALL ( 9 calls)
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
v_xc : 33.82s CPU 33.91s WALL ( 9 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 8 calls)
vdW_kernel : 33.42s CPU 33.42s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 342 calls)
cegterg : 2.30s CPU 2.33s WALL ( 144 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 8 calls)
sum_band:loo : 0.44s CPU 0.44s WALL ( 8 calls)
sum_band:buf : 0.01s CPU 0.01s WALL ( 144 calls)
sum_band:ini : 0.03s CPU 0.03s WALL ( 144 calls)
Called by *egterg:
cdiaghg : 0.22s CPU 0.23s WALL ( 497 calls)
cegterg:over : 0.13s CPU 0.13s WALL ( 353 calls)
cegterg:upda : 0.08s CPU 0.08s WALL ( 353 calls)
cegterg:last : 0.03s CPU 0.03s WALL ( 144 calls)
h_psi : 1.94s CPU 1.97s WALL ( 515 calls)
g_psi : 0.02s CPU 0.02s WALL ( 353 calls)
Called by h_psi:
h_psi:calbec : 0.05s CPU 0.05s WALL ( 515 calls)
vloc_psi : 1.82s CPU 1.85s WALL ( 515 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 515 calls)
General routines
calbec : 0.06s CPU 0.06s WALL ( 605 calls)
fft : 0.07s CPU 0.12s WALL ( 591 calls)
ffts : 0.00s CPU 0.00s WALL ( 8 calls)
fftw : 1.77s CPU 1.79s WALL ( 17850 calls)
Parallel routines
PWSCF : 37.24s CPU 37.43s WALL
This run was terminated on: 10:11:27 26May2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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