mirror of https://gitlab.com/QEF/q-e.git
629 lines
24 KiB
Plaintext
629 lines
24 KiB
Plaintext
|
|
Program PWSCF v.6.5Max starts on 3Dec2019 at 17:50:22
|
|
|
|
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 4 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
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
|
|
file Cr.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized
|
|
file I.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
Message from routine setup:
|
|
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 693 348 94 46649 16498 2398
|
|
Max 694 349 95 46656 16505 2403
|
|
Sum 2773 1393 379 186605 65999 9607
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 14.5533 a.u.
|
|
unit-cell volume = 2971.3507 (a.u.)^3
|
|
number of atoms/cell = 8
|
|
number of atomic types = 2
|
|
number of electrons = 70.00 (up: 38.00, down: 32.00)
|
|
number of Kohn-Sham states= 42
|
|
kinetic-energy cutoff = 30.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
convergence threshold = 1.0E-13
|
|
mixing beta = 0.5000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= SLA PW PBX PBC
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 14.553300 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 0.891673 0.000000 0.000000 )
|
|
a(2) = ( -0.445836 0.772211 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.400000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.121488 0.647491 0.000000 )
|
|
b(2) = ( 0.000000 1.294983 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.714286 )
|
|
|
|
|
|
PseudoPot. # 1 for Cr read from file:
|
|
../../pseudo/Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
|
|
MD5 check sum: 198f1a2427a48552563eee314eba32ba
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1183 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for I read from file:
|
|
../../pseudo/I.pbe-n-kjpaw_psl.1.0.0.UPF
|
|
MD5 check sum: cd3d296c3308a581e1559a0c8a554cb5
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1247 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Cr 14.00 51.99600 Cr( 1.00)
|
|
I 7.00 126.90450 I ( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Cr 0.000
|
|
I 0.000
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Cr 2 1.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
3 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Cr tau( 1) = ( 0.4458363 0.2574037 1.7155805 )
|
|
2 Cr tau( 2) = ( 0.0000000 0.0000000 1.7136430 )
|
|
3 I tau( 3) = ( 0.5791904 0.5157057 1.9176218 )
|
|
4 I tau( 4) = ( 0.6028554 0.0127646 1.9176218 )
|
|
5 I tau( 5) = ( 0.1554631 0.2437407 1.9176218 )
|
|
6 I tau( 6) = ( 0.3124822 0.5139090 1.5116017 )
|
|
7 I tau( 7) = ( 0.7346535 0.2446390 1.5116017 )
|
|
8 I tau( 8) = ( 0.2903732 0.0136630 1.5116017 )
|
|
|
|
number of k points= 2
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.0000000 -0.6474914 0.0000000), wk = 0.7500000
|
|
|
|
Dense grid: 186605 G-vectors FFT dimensions: ( 64, 64, 108)
|
|
|
|
Smooth grid: 65999 G-vectors FFT dimensions: ( 45, 45, 72)
|
|
|
|
Estimated max dynamical RAM per process > 213.96 MB
|
|
|
|
Estimated total dynamical RAM > 855.83 MB
|
|
Generating pointlists ...
|
|
new r_m : 0.1459 (alat units) 2.1240 (a.u.) for type 1
|
|
new r_m : 0.1459 (alat units) 2.1240 (a.u.) for type 2
|
|
|
|
Check: negative core charge= -0.000002
|
|
|
|
The initial density is read from file :
|
|
./CrI3.save/charge-density
|
|
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.08401 0.96908 5.05309
|
|
spin 1
|
|
eigenvalues:
|
|
0.601 0.601 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.096 0.588 0.051 0.264 0.000
|
|
0.588 0.096 0.264 0.051 0.000
|
|
0.045 0.270 0.113 0.571 0.000
|
|
0.270 0.045 0.571 0.113 0.000
|
|
occupations:
|
|
0.961 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.714 -0.000 -0.167 -0.001
|
|
-0.000 -0.000 0.714 -0.001 0.167
|
|
-0.000 -0.167 -0.001 0.847 0.000
|
|
-0.000 -0.001 0.167 0.000 0.847
|
|
spin 2
|
|
eigenvalues:
|
|
0.086 0.092 0.092 0.349 0.349
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.053 0.273 0.105 0.570
|
|
0.000 0.273 0.053 0.570 0.105
|
|
0.000 0.111 0.564 0.052 0.274
|
|
0.000 0.564 0.111 0.274 0.052
|
|
occupations:
|
|
0.086 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.266 -0.000 0.120 0.000
|
|
-0.000 -0.000 0.266 0.000 -0.120
|
|
-0.000 0.120 0.000 0.176 0.000
|
|
-0.000 0.000 -0.120 0.000 0.176
|
|
atomic mag. moment = 3.114924
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.08393 0.96920 5.05313
|
|
spin 1
|
|
eigenvalues:
|
|
0.601 0.601 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.096 0.588 0.051 0.265 0.000
|
|
0.588 0.096 0.265 0.051 0.000
|
|
0.045 0.271 0.113 0.571 0.000
|
|
0.271 0.045 0.571 0.113 0.000
|
|
occupations:
|
|
0.961 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.714 -0.000 -0.167 -0.001
|
|
-0.000 -0.000 0.714 -0.001 0.167
|
|
-0.000 -0.167 -0.001 0.847 0.000
|
|
-0.000 -0.001 0.167 0.000 0.847
|
|
spin 2
|
|
eigenvalues:
|
|
0.086 0.092 0.092 0.349 0.349
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.053 0.273 0.105 0.570
|
|
0.000 0.273 0.053 0.570 0.105
|
|
0.000 0.111 0.563 0.052 0.274
|
|
0.000 0.563 0.111 0.274 0.052
|
|
occupations:
|
|
0.086 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.266 -0.000 0.120 0.000
|
|
-0.000 -0.000 0.266 0.000 -0.120
|
|
-0.000 0.120 0.000 0.176 0.000
|
|
-0.000 0.000 -0.120 0.000 0.176
|
|
atomic mag. moment = 3.114724
|
|
N of occupied +U levels = 10.106220
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
|
Starting wfcs from file
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-05, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.08401 0.96909 5.05309
|
|
spin 1
|
|
eigenvalues:
|
|
0.601 0.601 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.096 0.588 0.051 0.264 0.000
|
|
0.588 0.096 0.264 0.051 0.000
|
|
0.045 0.270 0.113 0.571 0.000
|
|
0.270 0.045 0.571 0.113 0.000
|
|
occupations:
|
|
0.961 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.714 -0.000 -0.167 -0.001
|
|
-0.000 -0.000 0.714 -0.001 0.167
|
|
-0.000 -0.167 -0.001 0.847 0.000
|
|
-0.000 -0.001 0.167 0.000 0.847
|
|
spin 2
|
|
eigenvalues:
|
|
0.086 0.092 0.092 0.349 0.349
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.053 0.273 0.105 0.570
|
|
0.000 0.273 0.053 0.570 0.105
|
|
0.000 0.111 0.564 0.052 0.274
|
|
0.000 0.564 0.111 0.274 0.052
|
|
occupations:
|
|
0.086 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.266 -0.000 0.120 0.000
|
|
-0.000 -0.000 0.266 0.000 -0.120
|
|
-0.000 0.120 0.000 0.176 0.000
|
|
-0.000 0.000 -0.120 0.000 0.176
|
|
atomic mag. moment = 3.114921
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.08392 0.96920 5.05312
|
|
spin 1
|
|
eigenvalues:
|
|
0.601 0.601 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.096 0.588 0.051 0.265 0.000
|
|
0.588 0.096 0.265 0.051 0.000
|
|
0.045 0.271 0.113 0.571 0.000
|
|
0.271 0.045 0.571 0.113 0.000
|
|
occupations:
|
|
0.961 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.714 -0.000 -0.167 -0.001
|
|
-0.000 -0.000 0.714 -0.001 0.167
|
|
-0.000 -0.167 -0.001 0.847 0.000
|
|
-0.000 -0.001 0.167 0.000 0.847
|
|
spin 2
|
|
eigenvalues:
|
|
0.086 0.092 0.092 0.349 0.349
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.053 0.273 0.105 0.570
|
|
0.000 0.273 0.053 0.570 0.105
|
|
0.000 0.111 0.563 0.052 0.274
|
|
0.000 0.563 0.111 0.274 0.052
|
|
occupations:
|
|
0.086 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.266 -0.000 0.120 0.000
|
|
-0.000 -0.000 0.266 0.000 -0.120
|
|
-0.000 0.120 0.000 0.176 0.000
|
|
-0.000 0.000 -0.120 0.000 0.176
|
|
atomic mag. moment = 3.114719
|
|
N of occupied +U levels = 10.106215
|
|
--- exit write_ns ---
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-13, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
total energy = -2769.33379036 Ry
|
|
Harris-Foulkes estimate = -2769.33379036 Ry
|
|
estimated scf accuracy < 1.4E-10 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-13, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
total energy = -2769.33379036 Ry
|
|
Harris-Foulkes estimate = -2769.33379036 Ry
|
|
estimated scf accuracy < 4.6E-10 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-13, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
total energy = -2769.33379036 Ry
|
|
Harris-Foulkes estimate = -2769.33379036 Ry
|
|
estimated scf accuracy < 6.5E-11 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 14.1 secs
|
|
|
|
total energy = -2769.33379036 Ry
|
|
Harris-Foulkes estimate = -2769.33379036 Ry
|
|
estimated scf accuracy < 1.6E-12 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
|
|
total energy = -2769.33379036 Ry
|
|
Harris-Foulkes estimate = -2769.33379036 Ry
|
|
estimated scf accuracy < 1.1E-12 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 18.6 secs
|
|
|
|
total energy = -2769.33379036 Ry
|
|
Harris-Foulkes estimate = -2769.33379036 Ry
|
|
estimated scf accuracy < 1.4E-12 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 12.4247 magn: 3.0660 constr: 0.0000
|
|
atom: 2 charge: 12.4249 magn: 3.0659 constr: 0.0000
|
|
atom: 3 charge: 4.1071 magn: -0.0814 constr: 0.0000
|
|
atom: 4 charge: 4.1071 magn: -0.0814 constr: 0.0000
|
|
atom: 5 charge: 4.1071 magn: -0.0814 constr: 0.0000
|
|
atom: 6 charge: 4.1064 magn: -0.0814 constr: 0.0000
|
|
atom: 7 charge: 4.1064 magn: -0.0814 constr: 0.0000
|
|
atom: 8 charge: 4.1064 magn: -0.0814 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 20.9 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.08400 0.96909 5.05309
|
|
spin 1
|
|
eigenvalues:
|
|
0.601 0.601 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.096 0.588 0.051 0.264 0.000
|
|
0.588 0.096 0.264 0.051 0.000
|
|
0.045 0.270 0.113 0.571 0.000
|
|
0.270 0.045 0.571 0.113 0.000
|
|
occupations:
|
|
0.961 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.714 -0.000 -0.167 -0.001
|
|
-0.000 -0.000 0.714 -0.001 0.167
|
|
-0.000 -0.167 -0.001 0.847 0.000
|
|
-0.000 -0.001 0.167 0.000 0.847
|
|
spin 2
|
|
eigenvalues:
|
|
0.086 0.092 0.092 0.349 0.349
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.053 0.273 0.105 0.570
|
|
0.000 0.273 0.053 0.570 0.105
|
|
0.000 0.111 0.564 0.052 0.274
|
|
0.000 0.564 0.111 0.274 0.052
|
|
occupations:
|
|
0.086 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.266 -0.000 0.120 0.000
|
|
-0.000 -0.000 0.266 0.000 -0.120
|
|
-0.000 0.120 0.000 0.176 0.000
|
|
-0.000 0.000 -0.120 0.000 0.176
|
|
atomic mag. moment = 3.114916
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.08392 0.96921 5.05313
|
|
spin 1
|
|
eigenvalues:
|
|
0.601 0.601 0.961 0.961 0.961
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.096 0.588 0.051 0.265 0.000
|
|
0.588 0.096 0.265 0.051 0.000
|
|
0.045 0.271 0.113 0.571 0.000
|
|
0.271 0.045 0.571 0.113 0.000
|
|
occupations:
|
|
0.961 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.714 -0.000 -0.167 -0.001
|
|
-0.000 -0.000 0.714 -0.001 0.167
|
|
-0.000 -0.167 -0.001 0.847 0.000
|
|
-0.000 -0.001 0.167 0.000 0.847
|
|
spin 2
|
|
eigenvalues:
|
|
0.086 0.092 0.092 0.349 0.349
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.053 0.273 0.105 0.570
|
|
0.000 0.273 0.053 0.570 0.105
|
|
0.000 0.111 0.563 0.052 0.274
|
|
0.000 0.563 0.111 0.274 0.052
|
|
occupations:
|
|
0.086 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.266 -0.000 0.120 0.000
|
|
-0.000 -0.000 0.266 0.000 -0.120
|
|
-0.000 0.120 0.000 0.176 0.000
|
|
-0.000 0.000 -0.120 0.000 0.176
|
|
atomic mag. moment = 3.114714
|
|
N of occupied +U levels = 10.106219
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 8303 PWs) bands (ev):
|
|
|
|
-72.4988 -72.4919 -43.0722 -43.0722 -43.0121 -43.0094 -43.0043 -43.0043
|
|
-12.1204 -11.3587 -11.0648 -11.0648 -10.9715 -10.9715 -3.8051 -3.3846
|
|
-2.8407 -2.8407 -2.8292 -2.8292 -2.3414 -2.0509 -2.0509 -2.0343
|
|
-1.6062 -1.6062 -1.0395 -0.8872 -0.8369 -0.8369 -0.3455 -0.3384
|
|
-0.3384 -0.3306 0.1012 0.1012 0.6453 0.6453 1.8284 1.8284
|
|
2.2599 2.2599
|
|
|
|
k = 0.0000-0.6475 0.0000 ( 8228 PWs) bands (ev):
|
|
|
|
-72.4988 -72.4919 -43.0329 -43.0189 -43.0127 -42.9939 -42.9895 -42.9621
|
|
-11.7445 -11.5151 -11.1609 -11.1538 -11.0953 -11.0141 -3.8139 -3.1628
|
|
-2.9063 -2.8240 -2.4888 -2.4552 -2.4396 -2.1428 -1.8833 -1.8760
|
|
-1.5972 -1.5962 -1.0758 -0.9592 -0.8055 -0.7488 -0.7216 -0.2693
|
|
-0.2104 -0.1749 0.0365 0.0928 0.3645 0.4044 1.9097 1.9164
|
|
1.9232 2.0826
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 8303 PWs) bands (ev):
|
|
|
|
-69.3487 -69.3461 -39.9383 -39.9383 -39.9048 -39.9023 -39.8711 -39.8711
|
|
-12.1498 -11.4362 -11.1343 -11.1343 -11.0292 -11.0292 -3.4813 -3.0370
|
|
-2.5786 -2.5786 -2.3889 -2.3889 -2.3126 -1.6734 -1.3343 -1.3343
|
|
-1.0498 -1.0498 -1.0382 -0.4031 -0.0064 -0.0064 0.5085 0.5085
|
|
2.9299 2.9299 3.0528 3.0662 3.2771 3.2771 3.4334 3.4334
|
|
3.6927 3.6927
|
|
|
|
k = 0.0000-0.6475 0.0000 ( 8228 PWs) bands (ev):
|
|
|
|
-69.3486 -69.3460 -39.9127 -39.8985 -39.8827 -39.8788 -39.8599 -39.8289
|
|
-11.7823 -11.5723 -11.2366 -11.2260 -11.1540 -11.0652 -3.4968 -2.8615
|
|
-2.8567 -2.2964 -2.2044 -2.1803 -1.8173 -1.4963 -1.3649 -1.1849
|
|
-1.1600 -1.0319 -0.6644 -0.4792 -0.4710 -0.2411 -0.0452 0.2918
|
|
2.7755 2.8714 3.0998 3.2256 3.2395 3.3009 3.4055 3.4869
|
|
3.6015 3.6357
|
|
|
|
highest occupied, lowest unoccupied level (ev): 0.6453 1.8284
|
|
|
|
! total energy = -2769.33379036 Ry
|
|
Harris-Foulkes estimate = -2769.33379036 Ry
|
|
estimated scf accuracy < 7.3E-14 Ry
|
|
|
|
total all-electron energy = -89600.383810 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -738.74285820 Ry
|
|
hartree contribution = 384.53502983 Ry
|
|
xc contribution = -139.25956142 Ry
|
|
ewald contribution = -48.70806146 Ry
|
|
Hubbard energy = 0.09503367 Ry
|
|
one-center paw contrib. = -2227.25337278 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.61 Bohr mag/cell
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00075699
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00057867
|
|
atom 3 type 2 force = -0.00001453 -0.00089396 0.00593318
|
|
atom 4 type 2 force = -0.00076693 0.00045956 0.00593318
|
|
atom 5 type 2 force = 0.00078145 0.00043440 0.00593318
|
|
atom 6 type 2 force = 0.00002144 0.00090511 -0.00587374
|
|
atom 7 type 2 force = 0.00077313 -0.00047112 -0.00587374
|
|
atom 8 type 2 force = -0.00079456 -0.00043399 -0.00587374
|
|
|
|
Total force = 0.014659 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -179.46
|
|
-0.00120497 0.00000000 -0.00000000 -177.26 0.00 -0.00
|
|
0.00000000 -0.00120497 -0.00000000 0.00 -177.26 -0.00
|
|
0.00000000 0.00000000 -0.00124997 0.00 0.00 -183.88
|
|
|
|
|
|
Writing output data file ./CrI3.save/
|
|
|
|
init_run : 2.16s CPU 2.28s WALL ( 1 calls)
|
|
electrons : 16.49s CPU 17.68s WALL ( 1 calls)
|
|
forces : 1.45s CPU 1.54s WALL ( 1 calls)
|
|
stress : 4.24s CPU 4.52s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.84s CPU 0.87s WALL ( 1 calls)
|
|
hinit0 : 0.98s CPU 0.99s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.11s CPU 4.14s WALL ( 8 calls)
|
|
sum_band : 4.80s CPU 5.39s WALL ( 8 calls)
|
|
v_of_rho : 1.09s CPU 1.14s WALL ( 8 calls)
|
|
newd : 1.80s CPU 2.38s WALL ( 8 calls)
|
|
PAW_pot : 5.58s CPU 5.61s WALL ( 8 calls)
|
|
mix_rho : 0.09s CPU 0.09s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.16s CPU 0.17s WALL ( 116 calls)
|
|
cegterg : 3.42s CPU 3.44s WALL ( 32 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
addusdens : 3.97s CPU 4.55s WALL ( 8 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 2.57s CPU 2.58s WALL ( 82 calls)
|
|
s_psi : 0.36s CPU 0.37s WALL ( 126 calls)
|
|
g_psi : 0.03s CPU 0.02s WALL ( 50 calls)
|
|
cdiaghg : 0.17s CPU 0.17s WALL ( 74 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.21s CPU 0.20s WALL ( 82 calls)
|
|
vloc_psi : 2.07s CPU 2.09s WALL ( 82 calls)
|
|
add_vuspsi : 0.22s CPU 0.22s WALL ( 82 calls)
|
|
vhpsi : 0.05s CPU 0.05s WALL ( 82 calls)
|
|
|
|
General routines
|
|
calbec : 0.86s CPU 0.83s WALL ( 1520 calls)
|
|
fft : 0.52s CPU 0.54s WALL ( 240 calls)
|
|
ffts : 0.04s CPU 0.02s WALL ( 32 calls)
|
|
fftw : 2.36s CPU 2.32s WALL ( 7226 calls)
|
|
interpolate : 0.05s CPU 0.05s WALL ( 16 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.48s CPU 0.50s WALL ( 7498 calls)
|
|
fft_scatt_yz : 0.74s CPU 0.63s WALL ( 7498 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.03s CPU 0.02s WALL ( 8 calls)
|
|
vhpsi : 0.05s CPU 0.05s WALL ( 82 calls)
|
|
force_hub : 0.13s CPU 0.13s WALL ( 1 calls)
|
|
stres_hub : 0.94s CPU 0.94s WALL ( 1 calls)
|
|
|
|
PWSCF : 25.30s CPU 27.01s WALL
|
|
|
|
|
|
This run was terminated on: 17:50:49 3Dec2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|