mirror of https://gitlab.com/QEF/q-e.git
788 lines
31 KiB
Plaintext
788 lines
31 KiB
Plaintext
|
|
Program PWSCF v.7.2 starts on 15Apr2023 at 15:52:30
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
|
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
|
|
45720 MiB available memory on the printing compute node when the environment starts
|
|
|
|
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) = 4
|
|
Message from routine setup:
|
|
At least one non s.o. pseudo
|
|
|
|
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 253 253 85 17131 17131 3021
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 6.0202 a.u.
|
|
unit-cell volume = 1008.3196 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
number of electrons = 26.00
|
|
number of Kohn-Sham states= 26
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 100.0000 Ry
|
|
scf convergence threshold = 1.0E-12
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
Non magnetic calculation with spin-orbit
|
|
|
|
|
|
celldm(1)= 6.020190 celldm(2)= 0.000000 celldm(3)= 5.336260
|
|
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 5.336260 )
|
|
|
|
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 0.187397 )
|
|
|
|
|
|
PseudoPot. # 1 for Mo read from file:
|
|
../../pseudo/Mo-PBE.upf
|
|
MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
|
|
Pseudo is Norm-conserving + core correction, Zval = 14.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1640 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
PseudoPot. # 2 for S read from file:
|
|
../../pseudo/S-PBE.upf
|
|
MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
|
|
Pseudo is Norm-conserving + core correction, Zval = 6.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1148 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Mo 14.00 95.96200 Mo( 1.00)
|
|
S 6.00 32.06500 S ( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
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 [0,1,0]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( 1 1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cryst. axis [0,0,1]
|
|
|
|
cryst. s( 3) = ( 0 1 0 )
|
|
( -1 -1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
|
|
( 0.8660254 -0.5000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
|
|
|
|
cryst. s( 4) = ( -1 -1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
|
|
( -0.8660254 -0.5000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 180 deg rotation - cryst. axis [1,-1,0]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( -1 0 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 )
|
|
( -0.8660254 -0.5000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cryst. axis [2,1,0]
|
|
|
|
cryst. s( 6) = ( 1 1 0 )
|
|
( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 )
|
|
( 0.8660254 -0.5000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 8) = ( -1 0 0 )
|
|
( 1 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
|
|
|
|
cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1]
|
|
|
|
cryst. s(10) = ( 0 1 0 )
|
|
( -1 -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 inv. 180 deg rotation - cryst. axis [0,1,0]
|
|
|
|
cryst. s(11) = ( 1 1 0 )
|
|
( 0 -1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
|
|
( 0.8660254 -0.5000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
|
|
|
|
cryst. s(12) = ( 0 -1 0 )
|
|
( -1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
|
|
( -0.8660254 -0.5000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
double point group D_3h (-62m)
|
|
there are 9 classes and 3 irreducible representations
|
|
the character table:
|
|
|
|
E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v
|
|
-3C2' -s_h' -3s_v
|
|
G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00
|
|
G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00
|
|
G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
-E -1
|
|
identity E
|
|
2C3 3 4
|
|
120 deg rotation - cryst. axis [0,0,1]
|
|
-2C3 -3 -4
|
|
120 deg rotation - cryst. axis [0,0,1] E
|
|
3C2'-3C2' 2 -6 5 -2 -5 6
|
|
180 deg rotation - cart. axis [0,1,0]
|
|
s_h -s_h' 7 -7
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
2S3 9 10
|
|
inv. 60 deg rotation - cryst. axis [0,0,1]
|
|
-2S3 -9 -10
|
|
inv. 60 deg rotation - cryst. axis [0,0,1] E
|
|
3s_v-3s_v 8 -8 -11 -12 11 12
|
|
inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Mo tau( 1) = ( 0.0000000 0.5773503 0.0000000 )
|
|
2 S tau( 2) = ( 0.5000000 0.2886751 -0.4906383 )
|
|
3 S tau( 3) = ( 0.5000000 0.2886751 0.4906383 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Mo tau( 1) = ( 0.3333333 0.6666667 0.0000000 )
|
|
2 S tau( 2) = ( 0.6666667 0.3333333 -0.0919442 )
|
|
3 S tau( 3) = ( 0.6666667 0.3333333 0.0919442 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.3750000
|
|
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1875000
|
|
k( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.3750000
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.3750000
|
|
k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.1875000
|
|
k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.3750000
|
|
|
|
Dense grid: 17131 G-vectors FFT dimensions: ( 20, 20, 108)
|
|
|
|
Dynamical RAM for wfc: 1.69 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 8.44 MB
|
|
|
|
Dynamical RAM for str. fact: 0.52 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 1.75 MB
|
|
|
|
Dynamical RAM for qrad: 1.61 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 7.09 MB
|
|
|
|
Dynamical RAM for rhoin: 2.36 MB
|
|
|
|
Dynamical RAM for rho*nmix: 16.73 MB
|
|
|
|
Dynamical RAM for G-vectors: 1.11 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.12 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.04 MB
|
|
|
|
Dynamical RAM for psi: 3.38 MB
|
|
|
|
Dynamical RAM for hpsi: 3.38 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 3.54 MB
|
|
|
|
Estimated static dynamical RAM per process > 26.31 MB
|
|
|
|
Estimated max dynamical RAM per process > 49.96 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructures:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
|
|
Check: negative core charge= -0.000002
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 25.9985, renormalised to 26.0000
|
|
|
|
negative rho (up, down): 1.907E-02 0.000E+00
|
|
Starting wfcs are 36 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
50 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45691 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-02, avg # of iterations = 2.2
|
|
|
|
negative rho (up, down): 4.780E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -183.38794161 Ry
|
|
estimated scf accuracy < 0.80510729 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
71 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45670 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.10E-03, avg # of iterations = 7.8
|
|
|
|
negative rho (up, down): 3.889E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -182.86201790 Ry
|
|
estimated scf accuracy < 7.75841349 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
73 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45671 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.10E-03, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 9.858E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -183.86418484 Ry
|
|
estimated scf accuracy < 0.00815153 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
75 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45669 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.14E-05, avg # of iterations = 7.0
|
|
|
|
negative rho (up, down): 4.141E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -183.87493734 Ry
|
|
estimated scf accuracy < 0.03468379 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
77 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45662 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.14E-05, avg # of iterations = 3.5
|
|
|
|
negative rho (up, down): 4.438E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
total energy = -183.87675428 Ry
|
|
estimated scf accuracy < 0.00316355 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
80 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45650 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.22E-05, avg # of iterations = 5.5
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
|
|
total energy = -183.87803713 Ry
|
|
estimated scf accuracy < 0.00146836 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
82 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45652 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 5.65E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
total energy = -183.87796675 Ry
|
|
estimated scf accuracy < 0.00057090 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
84 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45649 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.20E-06, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
total energy = -183.87810397 Ry
|
|
estimated scf accuracy < 0.00000577 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
86 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45647 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.22E-08, avg # of iterations = 6.2
|
|
|
|
total cpu time spent up to now is 13.8 secs
|
|
|
|
total energy = -183.87810837 Ry
|
|
estimated scf accuracy < 0.00000629 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45645 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.22E-08, avg # of iterations = 5.2
|
|
|
|
total cpu time spent up to now is 15.3 secs
|
|
|
|
total energy = -183.87811071 Ry
|
|
estimated scf accuracy < 0.00000633 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45640 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.22E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 16.2 secs
|
|
|
|
total energy = -183.87811062 Ry
|
|
estimated scf accuracy < 0.00000181 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45640 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 6.95E-09, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
total energy = -183.87811103 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45640 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.35E-11, avg # of iterations = 8.8
|
|
|
|
total cpu time spent up to now is 19.5 secs
|
|
|
|
total energy = -183.87811106 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45656 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.35E-11, avg # of iterations = 3.8
|
|
|
|
total cpu time spent up to now is 20.6 secs
|
|
|
|
total energy = -183.87811106 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45647 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.35E-11, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 21.9 secs
|
|
|
|
total energy = -183.87811106 Ry
|
|
estimated scf accuracy < 3.4E-09 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45647 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.31E-11, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 22.8 secs
|
|
|
|
total energy = -183.87811106 Ry
|
|
estimated scf accuracy < 3.1E-09 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45647 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.20E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 23.7 secs
|
|
|
|
total energy = -183.87811106 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45647 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.99E-12, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 24.7 secs
|
|
|
|
total energy = -183.87811106 Ry
|
|
estimated scf accuracy < 3.9E-10 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45647 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.50E-12, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 25.9 secs
|
|
|
|
total energy = -183.87811106 Ry
|
|
estimated scf accuracy < 1.8E-11 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
88 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45647 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-13, avg # of iterations = 4.5
|
|
|
|
total cpu time spent up to now is 27.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev):
|
|
|
|
-65.4380 -65.4380 -41.6224 -41.6224 -41.4229 -41.4229 -41.4229 -41.4229
|
|
-19.9282 -19.9282 -18.7247 -18.7247 -11.4700 -11.4700 -8.6406 -8.6406
|
|
-8.6406 -8.6406 -7.7429 -7.7429 -7.5168 -7.5168 -7.5168 -7.5168
|
|
-5.9536 -5.9536
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 2106 PWs) bands (ev):
|
|
|
|
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
|
|
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
|
|
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
|
|
-6.6711 -6.6711
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 2140 PWs) bands (ev):
|
|
|
|
-65.3961 -65.3961 -41.7860 -41.7860 -41.5530 -41.5530 -41.5064 -41.5064
|
|
-18.1664 -18.1664 -17.9970 -17.9970 -11.6500 -11.6500 -10.7565 -10.7565
|
|
-10.0480 -10.0480 -9.1714 -9.1714 -7.8357 -7.8357 -6.9730 -6.9730
|
|
-6.6204 -6.6204
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 2133 PWs) bands (ev):
|
|
|
|
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
|
|
-18.1920 -18.1920 -17.9741 -17.9741 -11.0387 -11.0387 -10.9069 -10.9069
|
|
-9.5085 -9.5085 -9.2075 -9.2075 -8.8858 -8.8858 -7.6052 -7.6052
|
|
-6.5095 -6.5095
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000
|
|
|
|
highest occupied level (ev): -5.9536
|
|
|
|
! total energy = -183.87811106 Ry
|
|
estimated scf accuracy < 9.3E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -1514.68056548 Ry
|
|
hartree contribution = 752.79644099 Ry
|
|
xc contribution = -33.06504107 Ry
|
|
ewald contribution = 611.07105451 Ry
|
|
|
|
convergence has been achieved in 20 iterations
|
|
|
|
Writing all to output data dir ./mos2.save/
|
|
|
|
init_run : 0.60s CPU 0.61s WALL ( 1 calls)
|
|
electrons : 26.41s CPU 26.45s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.46s CPU 0.47s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.01s WALL ( 4 calls)
|
|
wfcinit:wfcr : 0.43s CPU 0.43s WALL ( 4 calls)
|
|
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
hinit0 : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 24.06s CPU 24.10s WALL ( 20 calls)
|
|
sum_band : 1.82s CPU 1.83s WALL ( 20 calls)
|
|
v_of_rho : 0.30s CPU 0.30s WALL ( 21 calls)
|
|
v_h : 0.02s CPU 0.02s WALL ( 21 calls)
|
|
v_xc : 0.29s CPU 0.29s WALL ( 21 calls)
|
|
mix_rho : 0.21s CPU 0.22s WALL ( 20 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.09s CPU 0.10s WALL ( 164 calls)
|
|
init_us_2:cp : 0.09s CPU 0.10s WALL ( 164 calls)
|
|
cegterg : 23.57s CPU 23.61s WALL ( 80 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 20 calls)
|
|
sum_band:loo : 1.70s CPU 1.71s WALL ( 20 calls)
|
|
sum_band:buf : 0.01s CPU 0.01s WALL ( 80 calls)
|
|
sum_band:ini : 0.05s CPU 0.05s WALL ( 80 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.33s CPU 0.34s WALL ( 431 calls)
|
|
cegterg:over : 2.57s CPU 2.57s WALL ( 351 calls)
|
|
cegterg:upda : 1.75s CPU 1.75s WALL ( 351 calls)
|
|
cegterg:last : 3.14s CPU 3.14s WALL ( 220 calls)
|
|
h_psi : 15.29s CPU 15.32s WALL ( 435 calls)
|
|
g_psi : 0.06s CPU 0.06s WALL ( 351 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 2.23s CPU 2.24s WALL ( 435 calls)
|
|
vloc_psi : 10.52s CPU 10.55s WALL ( 435 calls)
|
|
add_vuspsi : 2.49s CPU 2.50s WALL ( 435 calls)
|
|
|
|
General routines
|
|
calbec : 2.23s CPU 2.23s WALL ( 435 calls)
|
|
fft : 0.20s CPU 0.20s WALL ( 330 calls)
|
|
ffts : 0.05s CPU 0.05s WALL ( 80 calls)
|
|
fftw : 10.33s CPU 10.36s WALL ( 30580 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 27.13s CPU 27.19s WALL
|
|
|
|
|
|
This run was terminated on: 15:52:57 15Apr2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|