[QE-users] Re9: second scf calculation in relax calculation not converging
Coralie Khabbaz
khabbaz.coralie at gmail.com
Sat Jul 11 19:23:47 CEST 2020
Hello Lucas,
Thank you so much for your answer. I am going to try a bond length of 2.5
between the CH4 and the slab.
This is my output file, up to the first scf cycle:
Message from routine get_command_line:
unexpected argument # 2 :-i
Program PWSCF v.6.1 (svn rev. 13369) starts on 10Jul2020 at 0:53:55
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 192 processors
R & G space division: proc/nbgrp/npool/nimage = 192
Waiting for input...
Reading input from standard input
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 N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S
renormalized
file W.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5P
5D renormalized
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P
renormalized
file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S
renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 9* 9
procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 52 22 5 11616 3206 425
Max 53 23 6 11647 3225 458
Sum 10093 4291 1147 2233031 617001 86211
bravais-lattice index = 12
lattice parameter (alat) = 15.7361 a.u.
unit-cell volume = 12765.0734 (a.u.)^3
number of atoms/cell = 53
number of atomic types = 4
number of electrons = 464.00
number of Kohn-Sham states= 480
kinetic-energy cutoff = 50.3902 Ry
charge density cutoff = 475.2210 Ry
convergence threshold = 1.0E-05
mixing beta = 0.1000
number of iterations used = 8 local-TF mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
nstep = 300
celldm(1)= 15.736052 celldm(2)= 1.079226 celldm(3)= 3.035453
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) = ( 0.000000 1.079226 0.000000 )
a(3) = ( 0.000000 0.000000 3.035453 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 0.000000 )
b(2) = ( 0.000000 0.926590 0.000000 )
b(3) = ( 0.000000 0.000000 0.329440 )
PseudoPot. # 1 for N read from file:
/home/coralee/projects/def-jkopysci/coralee/.pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Shape of augmentation charge: PSQ
Using radial grid of 1085 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for W read from file:
/home/coralee/projects/def-jkopysci/coralee/.pseudopot/W.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: f3acacb803c85a3663896168a67a7ce2
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Shape of augmentation charge: PSQ
Using radial grid of 1273 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. # 3 for C read from file:
/home/coralee/projects/def-jkopysci/coralee/.pseudopot/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 6fec8efd722f5d988670a8dc528584a2
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Shape of augmentation charge: PSQ
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 4 for H read from file:
/home/coralee/projects/def-jkopysci/coralee/.pseudopot/H.pbe-kjpaw_psl.1.0.0.UPF
MD5 check sum: 850d63dcbcc06c5de8b44e0ab9f952da
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
N 5.00 14.00674 N( 1.00)
W 14.00 183.84000 W( 1.00)
C 4.00 12.01070 C( 1.00)
H 1.00 1.00794 H( 1.00)
Starting magnetic structure
atomic species magnetization
N 0.200
W 0.200
C 0.000
H 0.000
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.3853290 0.3313264 1.7745911
)
2 N tau( 2) = ( 0.8853308 0.3313322 1.7745905
)
3 N tau( 3) = ( 0.3852563 -0.2082919 1.7745922
)
4 N tau( 4) = ( 0.8852557 -0.2082834 1.7745865
)
5 W tau( 5) = ( 0.3851055 0.5906547 1.7505050
)
6 W tau( 6) = ( 0.8850967 0.5906529 1.7504985
)
7 W tau( 7) = ( 0.3851744 0.0510331 1.7504907
)
8 W tau( 8) = ( 0.8851767 0.0510378 1.7504834
)
9 N tau( 9) = ( 0.1351258 0.6289838 1.7589902
)
10 N tau( 10) = ( 0.6351317 0.6289873 1.7590073
)
11 N tau( 11) = ( 0.1351828 0.0893658 1.7589751
)
12 N tau( 12) = ( 0.6351867 0.0893700 1.7589900
)
13 W tau( 13) = ( 0.1353589 0.3649823 1.7325517
)
14 W tau( 14) = ( 0.6353556 0.3649839 1.7325517
)
15 W tau( 15) = ( 0.1352610 -0.1746453 1.7325463
)
16 W tau( 16) = ( 0.6352622 -0.1746311 1.7325409
)
17 N tau( 17) = ( 0.3852001 0.6232694 1.4987134
)
18 N tau( 18) = ( 0.8852013 0.6232792 1.4987039
)
19 N tau( 19) = ( 0.3852140 0.0836617 1.4986907
)
20 N tau( 20) = ( 0.8852048 0.0836501 1.4986958
)
21 W tau( 21) = ( 0.3852182 0.3695154 1.5059005
)
22 W tau( 22) = ( 0.8852142 0.3695188 1.5058993
)
23 W tau( 23) = ( 0.3852162 -0.1700998 1.5058946
)
24 W tau( 24) = ( 0.8852168 -0.1701042 1.5058923
)
25 N tau( 25) = ( 0.1352060 0.4286165 1.4855001
)
26 N tau( 26) = ( 0.6351984 0.4286272 1.4854993
)
27 N tau( 27) = ( 0.1352131 -0.1109893 1.4854958
)
28 N tau( 28) = ( 0.6352163 -0.1109963 1.4854754
)
29 W tau( 29) = ( 0.1352114 0.6818619 1.4611602
)
30 W tau( 30) = ( 0.6352072 0.6818656 1.4611615
)
31 W tau( 31) = ( 0.1352091 0.1422535 1.4611637
)
32 W tau( 32) = ( 0.6352118 0.1422545 1.4611518
)
33 N tau( 33) = ( 0.3852312 0.4211194 1.2516118
)
34 N tau( 34) = ( 0.8852312 0.4211194 1.2516118
)
35 N tau( 35) = ( 0.3852312 -0.1184936 1.2516118
)
36 N tau( 36) = ( 0.8852312 -0.1184936 1.2516118
)
37 W tau( 37) = ( 0.3852312 0.6864986 1.2409076
)
38 W tau( 38) = ( 0.8852312 0.6864986 1.2409076
)
39 W tau( 39) = ( 0.3852312 0.1468856 1.2409076
)
40 W tau( 40) = ( 0.8852312 0.1468856 1.2409076
)
41 N tau( 41) = ( 0.1352313 0.7444773 1.2072262
)
42 N tau( 42) = ( 0.6352312 0.7444773 1.2072262
)
43 N tau( 43) = ( 0.1352313 0.2048643 1.2072262
)
44 N tau( 44) = ( 0.6352312 0.2048643 1.2072262
)
45 W tau( 45) = ( 0.1352313 0.4649739 1.2008896
)
46 W tau( 46) = ( 0.6352312 0.4649739 1.2008896
)
47 W tau( 47) = ( 0.1352313 -0.0746391 1.2008896
)
48 W tau( 48) = ( 0.6352312 -0.0746391 1.2008896
)
49 C tau( 49) = ( 0.3851055 0.5906547 1.9546562
)
50 H tau( 50) = ( 0.3090892 0.5146384 2.0306725
)
51 H tau( 51) = ( 0.4611218 0.5146384 1.8786399
)
52 H tau( 52) = ( 0.3090892 0.6666710 1.8786399
)
53 H tau( 53) = ( 0.4611218 0.6666710 2.0306725
)
number of k points= 4 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 -0.4632949 0.0000000), wk = 0.2500000
k( 3) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 4) = ( -0.5000000 -0.4632949 0.0000000), wk = 0.2500000
Dense grid: 2233031 G-vectors FFT dimensions: ( 120, 120, 360)
Smooth grid: 617001 G-vectors FFT dimensions: ( 72, 80, 216)
Estimated max dynamical RAM per process > 76.67MB
Estimated total allocated dynamical RAM > 14719.69MB
Generating pointlists ...
new r_m : 0.0885 (alat units) 1.3922 (a.u.) for type 1
new r_m : 0.0690 (alat units) 1.0857 (a.u.) for type 2
new r_m : 0.0543 (alat units) 0.8546 (a.u.) for type 3
new r_m : 0.0543 (alat units) 0.8546 (a.u.) for type 4
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.001371
Check: negative starting charge=(component2): -0.000907
starting charge 463.98638, renormalised to 464.00000
negative rho (up, down): 1.371E-03 9.070E-04
Starting wfc are 416 randomized atomic wfcs + 64 random wfc
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 12.4 secs
per-process dynamical memory: 134.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.2
negative rho (up, down): 3.436E-04 1.547E-04
total cpu time spent up to now is 84.1 secs
total energy = -18945.71600043 Ry
Harris-Foulkes estimate = -18946.34330744 Ry
estimated scf accuracy < 20.74231185 Ry
total magnetization = 15.90 Bohr mag/cell
absolute magnetization = 19.66 Bohr mag/cell
iteration # 2 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.47E-03, avg # of iterations = 1.0
negative rho (up, down): 2.776E-01 3.637E-01
total cpu time spent up to now is 120.3 secs
total energy = -18942.91162049 Ry
Harris-Foulkes estimate = -18945.79718038 Ry
estimated scf accuracy < 15.44959417 Ry
total magnetization = 15.64 Bohr mag/cell
absolute magnetization = 19.36 Bohr mag/cell
iteration # 3 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.33E-03, avg # of iterations = 1.0
negative rho (up, down): 2.088E-01 2.923E-01
total cpu time spent up to now is 142.3 secs
total energy = -18944.70001768 Ry
Harris-Foulkes estimate = -18944.71206250 Ry
estimated scf accuracy < 2.02143940 Ry
total magnetization = 11.79 Bohr mag/cell
absolute magnetization = 13.49 Bohr mag/cell
iteration # 4 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.36E-04, avg # of iterations = 6.8
negative rho (up, down): 3.443E-01 4.477E-01
total cpu time spent up to now is 213.3 secs
total energy = -18944.79153533 Ry
Harris-Foulkes estimate = -18944.74931282 Ry
estimated scf accuracy < 1.57904480 Ry
total magnetization = 11.69 Bohr mag/cell
absolute magnetization = 13.22 Bohr mag/cell
iteration # 5 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.40E-04, avg # of iterations = 2.2
negative rho (up, down): 3.392E-01 4.326E-01
total cpu time spent up to now is 241.6 secs
total energy = -18944.88754723 Ry
Harris-Foulkes estimate = -18944.87470298 Ry
estimated scf accuracy < 0.59106089 Ry
total magnetization = 7.82 Bohr mag/cell
absolute magnetization = 8.51 Bohr mag/cell
iteration # 6 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.27E-04, avg # of iterations = 7.4
negative rho (up, down): 3.991E-01 4.630E-01
total cpu time spent up to now is 298.2 secs
total energy = -18944.86870088 Ry
Harris-Foulkes estimate = -18944.90138265 Ry
estimated scf accuracy < 0.44838333 Ry
total magnetization = 7.26 Bohr mag/cell
absolute magnetization = 7.84 Bohr mag/cell
iteration # 7 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 9.66E-05, avg # of iterations = 7.4
negative rho (up, down): 3.611E-01 4.192E-01
total cpu time spent up to now is 352.6 secs
total energy = -18944.90378353 Ry
Harris-Foulkes estimate = -18944.89389757 Ry
estimated scf accuracy < 0.21039421 Ry
total magnetization = 4.91 Bohr mag/cell
absolute magnetization = 5.93 Bohr mag/cell
iteration # 8 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.53E-05, avg # of iterations = 3.9
negative rho (up, down): 3.350E-01 3.546E-01
total cpu time spent up to now is 388.0 secs
total energy = -18944.90174356 Ry
Harris-Foulkes estimate = -18944.90624034 Ry
estimated scf accuracy < 0.13396088 Ry
total magnetization = 4.77 Bohr mag/cell
absolute magnetization = 5.77 Bohr mag/cell
iteration # 9 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.89E-05, avg # of iterations = 6.4
negative rho (up, down): 2.999E-01 3.242E-01
total cpu time spent up to now is 436.5 secs
total energy = -18944.91920470 Ry
Harris-Foulkes estimate = -18944.90663818 Ry
estimated scf accuracy < 0.07749894 Ry
total magnetization = 3.96 Bohr mag/cell
absolute magnetization = 5.28 Bohr mag/cell
iteration # 10 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.67E-05, avg # of iterations = 1.9
negative rho (up, down): 2.448E-01 2.434E-01
total cpu time spent up to now is 462.3 secs
total energy = -18944.92506374 Ry
Harris-Foulkes estimate = -18944.91973241 Ry
estimated scf accuracy < 0.06731010 Ry
total magnetization = 3.87 Bohr mag/cell
absolute magnetization = 5.19 Bohr mag/cell
iteration # 11 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.45E-05, avg # of iterations = 6.5
negative rho (up, down): 2.292E-01 2.352E-01
total cpu time spent up to now is 543.7 secs
total energy = -18944.93434879 Ry
Harris-Foulkes estimate = -18944.92937099 Ry
estimated scf accuracy < 0.06652818 Ry
total magnetization = 3.16 Bohr mag/cell
absolute magnetization = 4.92 Bohr mag/cell
iteration # 12 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 1.0
negative rho (up, down): 1.353E-01 1.365E-01
total cpu time spent up to now is 567.8 secs
total energy = -18944.93662431 Ry
Harris-Foulkes estimate = -18944.93483024 Ry
estimated scf accuracy < 0.04756853 Ry
total magnetization = 3.18 Bohr mag/cell
absolute magnetization = 4.95 Bohr mag/cell
iteration # 13 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.03E-05, avg # of iterations = 6.8
negative rho (up, down): 1.679E-01 1.667E-01
total cpu time spent up to now is 640.3 secs
total energy = -18944.94436891 Ry
Harris-Foulkes estimate = -18944.94358089 Ry
estimated scf accuracy < 0.03747615 Ry
total magnetization = 2.41 Bohr mag/cell
absolute magnetization = 5.43 Bohr mag/cell
iteration # 14 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 8.08E-06, avg # of iterations = 3.4
negative rho (up, down): 1.645E-01 1.668E-01
total cpu time spent up to now is 676.2 secs
total energy = -18944.94842664 Ry
Harris-Foulkes estimate = -18944.94558114 Ry
estimated scf accuracy < 0.02893734 Ry
total magnetization = 2.57 Bohr mag/cell
absolute magnetization = 5.20 Bohr mag/cell
iteration # 15 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 6.24E-06, avg # of iterations = 1.0
negative rho (up, down): 1.654E-01 1.690E-01
total cpu time spent up to now is 699.3 secs
total energy = -18944.95212426 Ry
Harris-Foulkes estimate = -18944.94857194 Ry
estimated scf accuracy < 0.02478189 Ry
total magnetization = 2.53 Bohr mag/cell
absolute magnetization = 5.31 Bohr mag/cell
iteration # 16 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.34E-06, avg # of iterations = 1.0
negative rho (up, down): 1.737E-01 1.762E-01
total cpu time spent up to now is 736.8 secs
total energy = -18944.95359142 Ry
Harris-Foulkes estimate = -18944.95232822 Ry
estimated scf accuracy < 0.02323615 Ry
total magnetization = 2.52 Bohr mag/cell
absolute magnetization = 5.41 Bohr mag/cell
iteration # 17 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.01E-06, avg # of iterations = 2.1
negative rho (up, down): 2.006E-01 2.040E-01
total cpu time spent up to now is 772.7 secs
total energy = -18944.95364230 Ry
Harris-Foulkes estimate = -18944.95380701 Ry
estimated scf accuracy < 0.02158808 Ry
total magnetization = 2.38 Bohr mag/cell
absolute magnetization = 5.60 Bohr mag/cell
iteration # 18 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.65E-06, avg # of iterations = 2.6
negative rho (up, down): 2.478E-01 2.405E-01
total cpu time spent up to now is 822.4 secs
total energy = -18944.94865064 Ry
Harris-Foulkes estimate = -18944.95392853 Ry
estimated scf accuracy < 0.01909644 Ry
total magnetization = 2.40 Bohr mag/cell
absolute magnetization = 5.68 Bohr mag/cell
iteration # 19 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 4.12E-06, avg # of iterations = 7.0
negative rho (up, down): 2.690E-01 2.588E-01
total cpu time spent up to now is 897.9 secs
total energy = -18944.95078390 Ry
Harris-Foulkes estimate = -18944.95072904 Ry
estimated scf accuracy < 0.01254693 Ry
total magnetization = 2.10 Bohr mag/cell
absolute magnetization = 6.46 Bohr mag/cell
iteration # 20 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.70E-06, avg # of iterations = 6.0
negative rho (up, down): 2.493E-01 2.411E-01
total cpu time spent up to now is 960.6 secs
total energy = -18944.95530804 Ry
Harris-Foulkes estimate = -18944.95117250 Ry
estimated scf accuracy < 0.01043424 Ry
total magnetization = 2.03 Bohr mag/cell
absolute magnetization = 6.78 Bohr mag/cell
iteration # 21 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.25E-06, avg # of iterations = 3.0
negative rho (up, down): 2.644E-01 2.560E-01
total cpu time spent up to now is 998.3 secs
total energy = -18944.95541195 Ry
Harris-Foulkes estimate = -18944.95546098 Ry
estimated scf accuracy < 0.00909018 Ry
total magnetization = 2.11 Bohr mag/cell
absolute magnetization = 6.84 Bohr mag/cell
iteration # 22 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.96E-06, avg # of iterations = 6.8
negative rho (up, down): 2.353E-01 2.325E-01
total cpu time spent up to now is 1057.7 secs
total energy = -18944.95936230 Ry
Harris-Foulkes estimate = -18944.95580287 Ry
estimated scf accuracy < 0.00896021 Ry
total magnetization = 2.04 Bohr mag/cell
absolute magnetization = 7.20 Bohr mag/cell
iteration # 23 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 6.4
negative rho (up, down): 2.445E-01 2.413E-01
total cpu time spent up to now is 1144.8 secs
total energy = -18944.95909704 Ry
Harris-Foulkes estimate = -18944.95971988 Ry
estimated scf accuracy < 0.00721223 Ry
total magnetization = 2.23 Bohr mag/cell
absolute magnetization = 7.01 Bohr mag/cell
iteration # 24 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.55E-06, avg # of iterations = 7.2
negative rho (up, down): 2.252E-01 2.255E-01
total cpu time spent up to now is 1208.1 secs
total energy = -18944.96105350 Ry
Harris-Foulkes estimate = -18944.95973340 Ry
estimated scf accuracy < 0.00690977 Ry
total magnetization = 2.13 Bohr mag/cell
absolute magnetization = 7.42 Bohr mag/cell
iteration # 25 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.49E-06, avg # of iterations = 4.0
negative rho (up, down): 2.047E-01 2.077E-01
total cpu time spent up to now is 1241.2 secs
total energy = -18944.96237543 Ry
Harris-Foulkes estimate = -18944.96135307 Ry
estimated scf accuracy < 0.00504028 Ry
total magnetization = 2.35 Bohr mag/cell
absolute magnetization = 7.27 Bohr mag/cell
iteration # 26 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 6.6
negative rho (up, down): 2.089E-01 2.134E-01
total cpu time spent up to now is 1302.2 secs
total energy = -18944.96184928 Ry
Harris-Foulkes estimate = -18944.96251549 Ry
estimated scf accuracy < 0.00433690 Ry
total magnetization = 2.47 Bohr mag/cell
absolute magnetization = 7.15 Bohr mag/cell
iteration # 27 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 9.35E-07, avg # of iterations = 8.0
negative rho (up, down): 2.182E-01 2.230E-01
total cpu time spent up to now is 1400.9 secs
total energy = -18944.96239146 Ry
Harris-Foulkes estimate = -18944.96204909 Ry
estimated scf accuracy < 0.00241054 Ry
total magnetization = 2.61 Bohr mag/cell
absolute magnetization = 7.28 Bohr mag/cell
iteration # 28 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.20E-07, avg # of iterations = 2.0
negative rho (up, down): 2.325E-01 2.354E-01
total cpu time spent up to now is 1425.5 secs
total energy = -18944.96189327 Ry
Harris-Foulkes estimate = -18944.96243708 Ry
estimated scf accuracy < 0.00178136 Ry
total magnetization = 2.60 Bohr mag/cell
absolute magnetization = 7.29 Bohr mag/cell
iteration # 29 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.84E-07, avg # of iterations = 6.5
negative rho (up, down): 2.303E-01 2.341E-01
total cpu time spent up to now is 1489.4 secs
total energy = -18944.96277666 Ry
Harris-Foulkes estimate = -18944.96215048 Ry
estimated scf accuracy < 0.00110164 Ry
total magnetization = 2.58 Bohr mag/cell
absolute magnetization = 7.31 Bohr mag/cell
iteration # 30 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.37E-07, avg # of iterations = 1.0
negative rho (up, down): 2.211E-01 2.259E-01
total cpu time spent up to now is 1513.0 secs
total energy = -18944.96346348 Ry
Harris-Foulkes estimate = -18944.96280004 Ry
estimated scf accuracy < 0.00092054 Ry
total magnetization = 2.60 Bohr mag/cell
absolute magnetization = 7.24 Bohr mag/cell
iteration # 31 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.98E-07, avg # of iterations = 3.0
negative rho (up, down): 2.206E-01 2.264E-01
total cpu time spent up to now is 1549.5 secs
total energy = -18944.96362443 Ry
Harris-Foulkes estimate = -18944.96355383 Ry
estimated scf accuracy < 0.00045193 Ry
total magnetization = 2.65 Bohr mag/cell
absolute magnetization = 7.09 Bohr mag/cell
iteration # 32 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 9.74E-08, avg # of iterations = 4.5
negative rho (up, down): 2.152E-01 2.217E-01
total cpu time spent up to now is 1593.5 secs
total energy = -18944.96416364 Ry
Harris-Foulkes estimate = -18944.96367501 Ry
estimated scf accuracy < 0.00040495 Ry
total magnetization = 2.67 Bohr mag/cell
absolute magnetization = 6.96 Bohr mag/cell
iteration # 33 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 8.73E-08, avg # of iterations = 6.8
negative rho (up, down): 2.138E-01 2.205E-01
total cpu time spent up to now is 1648.9 secs
total energy = -18944.96448575 Ry
Harris-Foulkes estimate = -18944.96417624 Ry
estimated scf accuracy < 0.00027100 Ry
total magnetization = 2.68 Bohr mag/cell
absolute magnetization = 6.89 Bohr mag/cell
iteration # 34 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.84E-08, avg # of iterations = 2.0
negative rho (up, down): 2.033E-01 2.112E-01
total cpu time spent up to now is 1696.7 secs
total energy = -18944.96487901 Ry
Harris-Foulkes estimate = -18944.96449292 Ry
estimated scf accuracy < 0.00031445 Ry
total magnetization = 2.67 Bohr mag/cell
absolute magnetization = 6.86 Bohr mag/cell
iteration # 35 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.84E-08, avg # of iterations = 8.0
negative rho (up, down): 2.020E-01 2.110E-01
total cpu time spent up to now is 1774.7 secs
total energy = -18944.96530835 Ry
Harris-Foulkes estimate = -18944.96498255 Ry
estimated scf accuracy < 0.00009729 Ry
total magnetization = 2.71 Bohr mag/cell
absolute magnetization = 6.66 Bohr mag/cell
iteration # 36 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.10E-08, avg # of iterations = 2.0
negative rho (up, down): 2.009E-01 2.100E-01
total cpu time spent up to now is 1805.1 secs
total energy = -18944.96564392 Ry
Harris-Foulkes estimate = -18944.96531810 Ry
estimated scf accuracy < 0.00007330 Ry
total magnetization = 2.74 Bohr mag/cell
absolute magnetization = 6.62 Bohr mag/cell
iteration # 37 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 2.0
negative rho (up, down): 1.993E-01 2.088E-01
total cpu time spent up to now is 1834.8 secs
total energy = -18944.96591336 Ry
Harris-Foulkes estimate = -18944.96564525 Ry
estimated scf accuracy < 0.00006631 Ry
total magnetization = 2.74 Bohr mag/cell
absolute magnetization = 6.62 Bohr mag/cell
iteration # 38 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.43E-08, avg # of iterations = 2.0
negative rho (up, down): 1.993E-01 2.089E-01
total cpu time spent up to now is 1866.2 secs
total energy = -18944.96611477 Ry
Harris-Foulkes estimate = -18944.96591595 Ry
estimated scf accuracy < 0.00005930 Ry
total magnetization = 2.74 Bohr mag/cell
absolute magnetization = 6.59 Bohr mag/cell
iteration # 39 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.28E-08, avg # of iterations = 2.0
negative rho (up, down): 1.988E-01 2.086E-01
total cpu time spent up to now is 1896.9 secs
total energy = -18944.96630084 Ry
Harris-Foulkes estimate = -18944.96611831 Ry
estimated scf accuracy < 0.00005165 Ry
total magnetization = 2.74 Bohr mag/cell
absolute magnetization = 6.55 Bohr mag/cell
iteration # 40 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.11E-08, avg # of iterations = 1.4
negative rho (up, down): 1.961E-01 2.056E-01
total cpu time spent up to now is 1921.6 secs
total energy = -18944.96645284 Ry
Harris-Foulkes estimate = -18944.96630157 Ry
estimated scf accuracy < 0.00004719 Ry
total magnetization = 2.74 Bohr mag/cell
absolute magnetization = 6.54 Bohr mag/cell
iteration # 41 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 8.6
negative rho (up, down): 1.951E-01 2.050E-01
total cpu time spent up to now is 2030.8 secs
total energy = -18944.96659065 Ry
Harris-Foulkes estimate = -18944.96647302 Ry
estimated scf accuracy < 0.00002968 Ry
total magnetization = 2.73 Bohr mag/cell
absolute magnetization = 6.45 Bohr mag/cell
iteration # 42 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 6.40E-09, avg # of iterations = 4.5
negative rho (up, down): 1.939E-01 2.041E-01
total cpu time spent up to now is 2076.3 secs
total energy = -18944.96671432 Ry
Harris-Foulkes estimate = -18944.96659151 Ry
estimated scf accuracy < 0.00002490 Ry
total magnetization = 2.74 Bohr mag/cell
absolute magnetization = 6.44 Bohr mag/cell
iteration # 43 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.37E-09, avg # of iterations = 2.8
negative rho (up, down): 1.929E-01 2.032E-01
total cpu time spent up to now is 2109.6 secs
total energy = -18944.96681092 Ry
Harris-Foulkes estimate = -18944.96671761 Ry
estimated scf accuracy < 0.00001692 Ry
total magnetization = 2.74 Bohr mag/cell
absolute magnetization = 6.40 Bohr mag/cell
iteration # 44 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.65E-09, avg # of iterations = 3.1
negative rho (up, down): 1.925E-01 2.030E-01
total cpu time spent up to now is 2144.9 secs
total energy = -18944.96688947 Ry
Harris-Foulkes estimate = -18944.96681150 Ry
estimated scf accuracy < 0.00001070 Ry
total magnetization = 2.74 Bohr mag/cell
absolute magnetization = 6.40 Bohr mag/cell
iteration # 45 ecut= 50.39 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.31E-09, avg # of iterations = 2.2
negative rho (up, down): 1.884E-01 1.998E-01
Magnetic moment per site:
atom: 1 charge: 3.7101 magn: -0.0006 constr: 0.0000
atom: 2 charge: 3.6909 magn: 0.0010 constr: 0.0000
atom: 3 charge: 3.7010 magn: 0.0004 constr: 0.0000
atom: 4 charge: 3.6916 magn: 0.0019 constr: 0.0000
atom: 5 charge: 5.0097 magn: -0.0022 constr: 0.0000
atom: 6 charge: 4.9425 magn: -0.0124 constr: 0.0000
atom: 7 charge: 4.9434 magn: -0.0257 constr: 0.0000
atom: 8 charge: 4.9432 magn: -0.0268 constr: 0.0000
atom: 9 charge: 3.7010 magn: 0.0035 constr: 0.0000
atom: 10 charge: 3.6959 magn: 0.0037 constr: 0.0000
atom: 11 charge: 3.6814 magn: 0.0086 constr: 0.0000
atom: 12 charge: 3.6817 magn: 0.0089 constr: 0.0000
atom: 13 charge: 4.9431 magn: 0.0215 constr: 0.0000
atom: 14 charge: 4.9439 magn: 0.0212 constr: 0.0000
atom: 15 charge: 4.9436 magn: 0.0219 constr: 0.0000
atom: 16 charge: 4.9431 magn: 0.0201 constr: 0.0000
atom: 17 charge: 3.7865 magn: -0.0029 constr: 0.0000
atom: 18 charge: 3.7699 magn: 0.0004 constr: 0.0000
atom: 19 charge: 3.7689 magn: -0.0014 constr: 0.0000
atom: 20 charge: 3.7691 magn: -0.0003 constr: 0.0000
atom: 21 charge: 4.9479 magn: 0.0016 constr: 0.0000
atom: 22 charge: 4.9470 magn: 0.0022 constr: 0.0000
atom: 23 charge: 4.9471 magn: 0.0036 constr: 0.0000
atom: 24 charge: 4.9473 magn: 0.0028 constr: 0.0000
atom: 25 charge: 3.7531 magn: 0.0047 constr: 0.0000
atom: 26 charge: 3.7522 magn: 0.0023 constr: 0.0000
atom: 27 charge: 3.7523 magn: 0.0030 constr: 0.0000
atom: 28 charge: 3.7522 magn: 0.0030 constr: 0.0000
atom: 29 charge: 4.9462 magn: -0.0032 constr: 0.0000
atom: 30 charge: 4.9460 magn: -0.0028 constr: 0.0000
atom: 31 charge: 4.9463 magn: -0.0046 constr: 0.0000
atom: 32 charge: 4.9463 magn: -0.0045 constr: 0.0000
atom: 33 charge: 3.7242 magn: -0.0004 constr: 0.0000
atom: 34 charge: 3.7241 magn: 0.0007 constr: 0.0000
atom: 35 charge: 3.7243 magn: 0.0005 constr: 0.0000
atom: 36 charge: 3.7237 magn: 0.0027 constr: 0.0000
atom: 37 charge: 4.9419 magn: -0.0166 constr: 0.0000
atom: 38 charge: 4.9433 magn: -0.0344 constr: 0.0000
atom: 39 charge: 4.9430 magn: -0.0421 constr: 0.0000
atom: 40 charge: 4.9430 magn: -0.0417 constr: 0.0000
atom: 41 charge: 3.6959 magn: -0.0035 constr: 0.0000
atom: 42 charge: 3.6957 magn: -0.0035 constr: 0.0000
atom: 43 charge: 3.6951 magn: -0.0020 constr: 0.0000
atom: 44 charge: 3.6952 magn: -0.0016 constr: 0.0000
atom: 45 charge: 4.9372 magn: 0.1142 constr: 0.0000
atom: 46 charge: 4.9374 magn: 0.1134 constr: 0.0000
atom: 47 charge: 4.9378 magn: 0.1236 constr: 0.0000
atom: 48 charge: 4.9378 magn: 0.1232 constr: 0.0000
atom: 49 charge: 0.9395 magn: -0.0003 constr: 0.0000
atom: 50 charge: 0.4929 magn: -0.0002 constr: 0.0000
atom: 51 charge: 0.6146 magn: -0.0002 constr: 0.0000
atom: 52 charge: 0.6069 magn: -0.0000 constr: 0.0000
atom: 53 charge: 0.4919 magn: 0.0004 constr: 0.0000
total cpu time spent up to now is 2175.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 77119 PWs) bands (ev):
-72.3493 -72.2767 -72.2709 -72.2673 -72.2571 -72.2194 -72.2032 -72.1893
-72.1666 -72.1526 -72.1491 -72.1456 -72.1317 -71.9994 -71.9965 -71.9871
-71.9758 -71.9586 -71.9366 -71.9278 -71.9064 -71.8966 -71.8816 -71.8497
-37.6200 -37.0122 -36.8678 -36.8361 -36.8145 -36.7589 -36.7502 -36.7347
-36.7157 -36.7083 -36.6910 -36.6740 -36.6572 -36.6442 -36.6303 -36.6200
-36.6069 -36.5982 -36.5889 -36.5790 -36.5584 -36.5492 -36.5412 -36.5330
-36.4891 -36.4762 -36.4684 -36.4604 -36.4476 -36.4392 -36.4231 -36.4154
-36.4062 -36.4034 -36.3837 -36.3517 -36.3467 -36.3401 -36.3318 -36.3212
-36.3191 -36.3054 -36.2887 -36.2573 -36.2116 -36.2049 -36.1838 -36.1592
-36.1565 -36.1520 -36.1367 -36.1316 -36.1206 -36.1195 -36.1132 -36.1025
-36.1016 -36.0757 -36.0638 -36.0453 -36.0358 -36.0022 -35.9762 -35.9703
-35.9562 -35.9395 -35.9316 -35.9235 -35.9186 -35.8917 -35.8587 -35.8451
-15.0020 -14.2460 -13.9597 -13.7428 -13.5964 -13.4909 -13.4298 -13.4110
-13.3009 -13.1255 -13.0538 -12.9547 -12.8623 -12.8594 -12.7581 -12.6324
-12.5557 -12.5308 -12.4758 -12.3919 -12.3760 -12.2767 -12.1862 -11.9098
-11.8725 -8.7048 -6.3784 -6.1968 -5.9954 -5.9812 -5.7737 -5.6759
-5.4949 -5.3376 -5.1434 -5.0274 -4.9523 -4.8719 -4.7811 -4.7506
-4.6603 -4.6499 -4.5437 -4.3905 -4.2502 -4.2403 -4.1305 -4.0752
-3.9839 -3.9561 -3.8820 -3.7344 -3.7231 -3.5935 -3.4510 -3.4326
-3.3938 -3.3778 -3.3512 -3.2871 -3.2463 -3.2300 -3.2078 -3.1269
-3.0718 -2.9821 -2.9088 -2.8716 -2.8083 -2.7963 -2.6438 -2.5980
-2.5720 -2.5368 -2.5169 -2.4975 -2.3538 -2.2329 -2.1561 -2.0882
-2.0482 -2.0282 -2.0158 -1.8800 -1.8115 -1.7737 -1.7165 -1.7088
-1.6814 -1.4732 -1.3497 -1.2219 -1.0459 -1.0225 -0.9538 -0.8842
-0.8006 -0.7488 -0.6024 -0.4180 -0.3880 -0.2363 -0.1719 -0.0952
0.1323 0.1576 0.1895 0.2554 0.3789 0.5058 1.0313 1.1089
1.1448 1.2588 1.4949 1.5234 1.7554 1.7839 1.8954 1.9329
2.0775 2.1251 2.1735 2.2351 2.2530 2.3602 2.5208 2.5579
2.6369 2.7171 2.8134 2.8675 2.9196 2.9769 3.0060 3.0432
3.1131 3.1689 3.1866 3.1981 3.3079 3.3202 3.3781 3.4511
3.4537 3.4723 3.5358 3.6202 3.6409 3.7288 3.8183 3.8653
4.0383 4.0524 4.0891 4.1309 4.1921 4.2226 4.2760 4.3160
4.3534 4.4053 4.4967 4.6048 4.6409 4.6588 4.7598 4.7870
4.7928 4.8851 4.9009 4.9322 4.9706 5.0376 5.0668 5.1491
5.1674 5.2221 5.2445 5.2695 5.4447 5.4982 5.5185 5.5767
5.6228 5.6875 5.7401 5.8050 5.8089 5.9621 6.0111 6.0272
6.0402 6.0989 6.1342 6.2105 6.2520 6.2667 6.3920 6.4298
6.5059 6.5749 6.5874 6.6342 6.6781 6.7144 6.8969 6.9432
7.0456 7.1116 7.1461 7.1929 7.2640 7.3502 7.3907 7.3946
7.5732 7.6118 7.7784 7.8110 7.8345 7.8668 8.0044 8.0237
8.0658 8.2010 8.2111 8.2904 8.2988 8.3086 8.3971 8.4473
8.4792 8.5143 8.5764 8.6219 8.6939 8.7504 8.7908 8.8494
8.9484 8.9855 9.1015 9.1272 9.1471 9.1844 9.2446 9.2725
9.3117 9.3635 9.3782 9.4652 9.5504 9.5755 9.6667 9.7147
9.7300 9.8545 9.8963 9.9630 10.0268 10.0852 10.1231 10.2631
10.3242 10.3863 10.4017 10.4155 10.4778 10.4822 10.5122 10.5311
10.5649 10.5988 10.6243 10.7597 10.8355 10.8932 10.9073 10.9760
11.0244 11.0823 11.1498 11.2265 11.3649 11.3825 11.4929 11.5860
11.6116 11.7178 11.8268 11.8631 11.8833 11.9935 12.0123 12.0365
12.0757 12.2019 12.2756 12.3596 12.4614 12.5765 12.6230 12.7079
12.7499 12.8102 12.8493 12.8979 12.9678 13.0083 13.0460 13.0555
13.0972 13.1586 13.2044 13.3074 13.3695 13.4367 13.4861 13.5791
13.6150 13.6616 13.7440 13.7630 13.7920 13.8336 13.8445 13.8698
13.9040 13.9169 13.9969 14.0191 14.0881 14.0968 14.1609 14.2124
14.2710 14.2943 14.2995 14.4267 14.5312 14.5359 14.5795 14.6625
14.7093 14.7956 14.8157 14.8625 14.8847 14.9091 14.9794 15.0015
15.0307 15.0490 15.0574 15.1066 15.1460 15.2050 15.2898 15.3409
15.3721 15.4245 15.4720 15.5589 15.5862 15.6240 15.6807 15.7689
15.7969 15.8182 15.8512 15.8751 15.8967 15.9144 15.9296 15.9943
16.0353 16.0885 16.1043 16.1162 16.1509 16.1913 16.2127 16.2401
k = 0.0000-0.4633 0.0000 ( 77098 PWs) bands (ev):
-72.3493 -72.2767 -72.2710 -72.2673 -72.2571 -72.2194 -72.2032 -72.1893
-72.1666 -72.1527 -72.1491 -72.1455 -72.1317 -71.9994 -71.9965 -71.9871
-71.9758 -71.9586 -71.9366 -71.9279 -71.9063 -71.8966 -71.8816 -71.8497
-37.6199 -37.0075 -36.8542 -36.8365 -36.8212 -36.7619 -36.7449 -36.7376
-36.7102 -36.7044 -36.6996 -36.6889 -36.6579 -36.6368 -36.6236 -36.6148
-36.6129 -36.6080 -36.5963 -36.5902 -36.5732 -36.5526 -36.5448 -36.5233
-36.4850 -36.4718 -36.4677 -36.4603 -36.4494 -36.4345 -36.4165 -36.4136
-36.4098 -36.3992 -36.3926 -36.3591 -36.3435 -36.3331 -36.3284 -36.3221
-36.3182 -36.2853 -36.2758 -36.2678 -36.2068 -36.2055 -36.1829 -36.1684
-36.1586 -36.1510 -36.1459 -36.1269 -36.1211 -36.1178 -36.1074 -36.1040
-36.0987 -36.0813 -36.0629 -36.0428 -36.0333 -35.9911 -35.9775 -35.9672
-35.9548 -35.9435 -35.9392 -35.9264 -35.9247 -35.8920 -35.8587 -35.8462
-14.7398 -14.5565 -13.9429 -13.5241 -13.5087 -13.4710 -13.4149 -13.3670
-13.1776 -13.1762 -13.1625 -13.1555 -13.0201 -12.9258 -12.7115 -12.6015
-12.5049 -12.4793 -12.4469 -12.3971 -12.3594 -12.2507 -12.1754 -12.1533
-12.0863 -8.7224 -6.2158 -5.9731 -5.5553 -5.4819 -5.4557 -5.4115
-5.3922 -5.2760 -5.2522 -5.2177 -4.9011 -4.8141 -4.7621 -4.6044
-4.5920 -4.5603 -4.5361 -4.4888 -4.4692 -4.3909 -4.2160 -4.1713
-3.8635 -3.8368 -3.7834 -3.6845 -3.6004 -3.5504 -3.4991 -3.4932
-3.4555 -3.3463 -3.2515 -3.2359 -3.2097 -3.1697 -3.1584 -3.1493
-3.0200 -2.9361 -2.8821 -2.8474 -2.8204 -2.8077 -2.7832 -2.7131
-2.7007 -2.6556 -2.6279 -2.5017 -2.4417 -2.4001 -2.3412 -2.3179
-2.2551 -2.2484 -1.9478 -1.8691 -1.7814 -1.7278 -1.7177 -1.7045
-1.7027 -1.6162 -1.5868 -1.5242 -1.3650 -1.2209 -1.2084 -1.1176
-0.8586 -0.7907 -0.7667 -0.6631 -0.1555 -0.1211 -0.0859 -0.0535
0.3230 0.4073 0.4207 0.4309 0.4432 0.4675 0.5326 0.5765
0.6059 0.6891 1.1991 1.2545 1.5430 1.6259 1.9166 1.9306
2.0425 2.0487 2.0700 2.1411 2.3835 2.3842 2.4979 2.5421
2.5968 2.6450 2.6737 2.7226 2.8543 2.8716 2.9663 3.0280
3.1291 3.1783 3.1975 3.2610 3.2865 3.3337 3.3714 3.5183
3.5387 3.5810 3.6135 3.6832 3.7037 3.8143 3.8551 3.9319
4.0466 4.0592 4.0828 4.1539 4.1732 4.2232 4.3165 4.3638
4.4415 4.4896 4.5324 4.6223 4.6281 4.7035 4.8970 4.9207
5.0803 5.1062 5.1215 5.1349 5.2463 5.2822 5.3086 5.3983
5.4271 5.4541 5.5504 5.6616 5.7114 5.7575 5.8239 5.8883
5.9432 6.1151 6.1597 6.1972 6.2190 6.2566 6.2838 6.3024
6.3495 6.4038 6.5807 6.6084 6.6363 6.6954 6.7356 6.7461
6.7909 6.8179 6.8264 6.9627 6.9938 7.0051 7.0852 7.1339
7.1444 7.2117 7.2587 7.2874 7.3000 7.3274 7.3538 7.3905
7.3972 7.4318 7.4830 7.5038 7.5340 7.6307 7.6642 7.6833
7.7433 7.7745 7.7752 7.8911 8.0665 8.0869 8.1000 8.1166
8.1995 8.2666 8.3191 8.4140 8.4833 8.5203 8.5596 8.5755
8.7060 8.7322 8.9087 9.0395 9.0491 9.0949 9.1384 9.1794
9.2476 9.3642 9.4315 9.4508 9.4836 9.6126 9.6515 9.7086
9.7775 9.8306 9.8807 9.8914 9.9623 10.0148 10.0669 10.1381
10.1899 10.3016 10.3328 10.3545 10.4714 10.5179 10.6025 10.6190
10.6761 10.7114 10.7357 10.7728 10.9058 10.9614 11.0152 11.0530
11.1531 11.1678 11.2473 11.2871 11.3551 11.3866 11.4420 11.4683
11.4799 11.6156 11.6696 11.6840 11.7616 11.8981 11.9321 11.9916
12.0303 12.1523 12.3376 12.3525 12.3730 12.4227 12.5289 12.5974
12.6266 12.6615 12.7104 12.7480 12.7595 12.8042 12.8583 12.8750
12.9190 12.9997 13.0407 13.0928 13.1540 13.2395 13.2740 13.2945
13.3075 13.3645 13.4370 13.4711 13.5333 13.5511 13.6006 13.6305
13.6861 13.8143 13.8631 13.9408 13.9834 14.0790 14.1525 14.1741
14.1888 14.2575 14.3037 14.3301 14.3645 14.3900 14.4069 14.4118
14.5048 14.5427 14.6029 14.8033 14.8478 14.8655 14.8908 14.9815
15.0230 15.0387 15.1417 15.1750 15.2294 15.3244 15.3402 15.4062
15.4316 15.4664 15.5081 15.5216 15.5869 15.6366 15.6705 15.7148
15.7173 15.7270 15.7576 15.7796 15.8305 15.8518 15.8887 15.8933
15.9048 15.9343 15.9606 15.9837 15.9984 16.1689 16.1902 16.2685
k =-0.5000 0.0000 0.0000 ( 77192 PWs) bands (ev):
-72.3493 -72.2775 -72.2683 -72.2666 -72.2609 -72.2169 -72.2045 -72.1888
-72.1676 -72.1510 -72.1508 -72.1451 -72.1318 -71.9993 -71.9944 -71.9898
-71.9761 -71.9582 -71.9360 -71.9276 -71.9065 -71.8962 -71.8819 -71.8498
-37.6200 -37.0042 -36.8454 -36.8268 -36.8080 -36.8053 -36.7452 -36.7296
-36.7146 -36.7045 -36.6900 -36.6684 -36.6651 -36.6494 -36.6418 -36.6336
-36.6236 -36.5956 -36.5912 -36.5654 -36.5589 -36.5423 -36.5341 -36.5182
-36.4916 -36.4816 -36.4772 -36.4676 -36.4590 -36.4437 -36.4286 -36.4260
-36.4211 -36.3972 -36.3730 -36.3594 -36.3404 -36.3310 -36.3259 -36.3171
-36.3159 -36.2904 -36.2858 -36.2584 -36.2127 -36.1858 -36.1751 -36.1712
-36.1612 -36.1575 -36.1433 -36.1244 -36.1218 -36.1104 -36.1069 -36.1017
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0.5469 0.5829 0.6107 0.6849 0.8081 0.8400 0.8515 0.8685
0.9487 0.9569 1.1028 1.1634 1.3504 1.3647 1.3652 1.4259
1.6261 1.7671 1.7848 1.8174 2.0319 2.0545 2.1910 2.2096
2.2376 2.3617 2.3885 2.4689 2.7076 2.7636 2.8136 2.8534
2.8697 2.9284 2.9654 2.9775 3.0431 3.1999 3.3683 3.4089
3.4598 3.5868 3.6672 3.6923 3.7870 3.8194 3.8293 3.8591
3.8909 3.9373 3.9496 3.9977 4.1153 4.1778 4.2297 4.3025
4.5150 4.5617 4.6385 4.7439 4.7911 4.9276 4.9661 5.0031
5.0368 5.0810 5.1093 5.1170 5.1705 5.1824 5.2267 5.3426
5.3556 5.4362 5.5295 5.5333 5.5875 5.6004 5.6394 5.7143
5.7648 5.8644 5.8695 5.9350 6.0061 6.0623 6.1066 6.1167
6.1231 6.2691 6.3121 6.3764 6.4111 6.4544 6.5179 6.5329
6.5436 6.5483 6.6397 6.8305 6.8451 6.8673 6.9066 7.0368
7.1156 7.1299 7.1478 7.2807 7.3069 7.3318 7.3406 7.3541
7.3839 7.5062 7.5442 7.6534 7.7380 7.8872 7.8984 7.9819
8.0690 8.0917 8.1089 8.1342 8.2443 8.3352 8.4439 8.4677
8.4910 8.5856 8.6112 8.6850 8.7309 8.7896 8.8210 8.8406
8.8784 8.9499 8.9539 9.0441 9.2013 9.2155 9.2654 9.2914
9.3607 9.4085 9.4767 9.5209 9.6123 9.7318 9.7781 9.7995
9.9082 9.9545 9.9712 9.9882 10.0198 10.1259 10.2150 10.2298
10.3225 10.3356 10.3846 10.4105 10.4775 10.5632 10.7443 10.9884
11.0069 11.0438 11.0605 11.1211 11.1542 11.1609 11.2040 11.2585
11.3026 11.3199 11.4147 11.4390 11.4590 11.5966 11.7254 11.8074
11.8271 11.8794 11.9524 11.9738 12.1467 12.1789 12.1887 12.2225
12.2835 12.3492 12.3682 12.4706 12.5951 12.6562 12.6759 12.7797
12.8229 12.8967 12.9880 13.0028 13.0117 13.0550 13.0683 13.1211
13.1312 13.1719 13.1912 13.2394 13.2800 13.2926 13.3281 13.3862
13.3905 13.4368 13.4559 13.4927 13.5512 13.6043 13.6106 13.6548
13.7265 13.7844 13.8698 13.9302 13.9481 14.0090 14.0485 14.0768
14.0866 14.0980 14.1535 14.1942 14.2878 14.3160 14.3576 14.3971
14.4278 14.4342 14.4637 14.5111 14.5268 14.5527 14.6253 14.6984
14.7115 14.7384 14.7952 14.8374 14.8568 14.8937 14.9462 14.9807
15.0641 15.1325 15.2099 15.2401 15.2943 15.3069 15.3420 15.3922
15.4567 15.5044 15.5380 15.5570 15.6058 15.6446 15.7627 15.8024
15.8644 15.8720 15.9082 15.9455 16.0052 16.0316 16.0409 16.0854
k =-0.5000-0.4633 0.0000 ( 77068 PWs) bands (ev):
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-36.4960 -36.4873 -36.4751 -36.4653 -36.4560 -36.4401 -36.4353 -36.4281
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-36.3093 -36.3029 -36.2911 -36.2508 -36.2094 -36.1842 -36.1804 -36.1728
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-14.4908 -14.1530 -14.1293 -14.1277 -13.5205 -13.2289 -13.2201 -13.2068
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0.1558 0.2316 0.2452 0.2736 0.6760 0.6850 0.7191 0.7562
0.8122 0.9209 0.9426 1.0218 1.2164 1.2692 1.2876 1.3555
1.5422 1.5890 1.6073 1.6195 1.8271 1.9431 1.9671 2.0089
2.2057 2.2189 2.2481 2.2824 2.5089 2.5457 2.5578 2.6020
2.9210 2.9393 2.9528 2.9902 3.1247 3.1549 3.2268 3.3247
3.6606 3.7075 3.7103 3.7329 3.7897 3.8823 3.8976 4.0530
4.4052 4.4564 4.4809 4.5515 4.6390 4.7038 4.7161 4.7921
4.8808 4.9548 4.9739 4.9793 5.0196 5.1436 5.1728 5.2110
5.2414 5.2641 5.2929 5.4087 5.4208 5.4309 5.4603 5.4694
5.6308 5.6571 5.6621 5.6749 5.7038 5.7141 5.7255 5.8805
5.9353 5.9775 5.9887 6.1915 6.2060 6.2264 6.2757 6.5060
6.5509 6.5627 6.5767 6.5909 6.6318 6.6718 6.7241 6.7305
6.7675 6.7994 6.8163 6.8595 6.9563 6.9877 6.9993 7.0668
7.0966 7.1137 7.1532 7.2511 7.3586 7.3641 7.3709 7.4155
7.4421 7.4508 7.4763 7.5553 7.6388 7.6466 7.7110 7.8238
7.8616 7.8707 7.8905 7.8970 7.9344 7.9393 7.9478 8.0668
8.1055 8.1116 8.1308 8.2616 8.3206 8.3943 8.3978 8.4425
8.6959 8.7093 8.7420 8.7489 8.8191 8.8532 8.8946 9.0747
9.3780 9.4399 9.4776 9.5748 9.5938 9.7639 9.8434 9.8947
10.0219 10.0603 10.1101 10.1496 10.2040 10.3408 10.3930 10.4513
10.4664 10.4877 10.5146 10.5383 10.6040 10.6194 10.6807 10.8158
11.0449 11.0700 11.0811 11.1178 11.1357 11.1659 11.1745 11.3234
11.4273 11.5266 11.5516 11.5625 11.5884 11.6756 11.6877 11.7068
11.7415 11.8840 11.9044 11.9163 11.9774 11.9903 12.0337 12.0457
12.0530 12.0809 12.1536 12.2102 12.2371 12.2690 12.2891 12.3282
12.4724 12.4955 12.5462 12.5869 12.6039 12.6605 12.7657 12.8203
12.8252 12.9111 12.9229 12.9493 13.0233 13.0898 13.1478 13.1777
13.2111 13.2469 13.2950 13.3427 13.3807 13.4199 13.4781 13.5400
13.6619 13.6964 13.7419 13.8058 13.8627 13.9030 13.9652 13.9917
14.0221 14.0657 14.1038 14.1162 14.1853 14.2428 14.2748 14.3726
14.4518 14.5020 14.5158 14.6164 14.6737 14.6997 14.7852 14.8128
14.8444 14.8988 14.9485 15.0229 15.0628 15.1233 15.2131 15.2545
15.2570 15.3178 15.3382 15.3691 15.3836 15.3950 15.4207 15.4480
15.5408 15.6139 15.6617 15.7710 15.7767 15.7968 15.9086 15.9182
15.9479 15.9987 16.0550 16.0845 16.1125 16.1388 16.1495 16.2046
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 77119 PWs) bands (ev):
-72.3797 -72.2959 -72.2786 -72.2248 -72.2142 -72.2097 -72.2052 -72.1993
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0.1282 0.1952 0.2155 0.3679 0.4363 0.5094 1.0772 1.1529
1.2116 1.2917 1.5443 1.5634 1.7630 1.8016 1.9706 2.0091
2.1237 2.2689 2.3199 2.3301 2.4318 2.5087 2.6946 2.7913
2.7992 2.8269 2.8608 2.8937 2.9693 3.0568 3.1671 3.1854
3.2422 3.3131 3.3494 3.4134 3.4604 3.4843 3.5420 3.5772
3.6161 3.6820 3.7331 3.8331 3.8851 3.9202 3.9285 3.9546
4.1650 4.1892 4.1941 4.2885 4.3028 4.3232 4.3462 4.4165
4.4475 4.5135 4.5653 4.5919 4.6349 4.6932 4.7581 4.7832
4.8115 4.9120 4.9413 4.9721 5.0180 5.0810 5.0875 5.1691
5.2375 5.2457 5.3372 5.3548 5.4782 5.5541 5.5897 5.6318
5.6501 5.6874 5.7493 5.8310 5.8526 5.9752 6.0089 6.0147
6.0906 6.1330 6.2274 6.2376 6.3144 6.3338 6.4191 6.5066
6.5842 6.5968 6.6236 6.6839 6.7132 6.7606 6.9474 7.0001
7.0802 7.1779 7.2244 7.2850 7.3606 7.3806 7.4061 7.4145
7.5789 7.6452 7.8066 7.8480 7.8858 7.9005 8.0099 8.1411
8.2405 8.2723 8.2787 8.3056 8.3291 8.3479 8.4187 8.4932
8.5318 8.5598 8.6043 8.6587 8.7483 8.7680 8.7798 8.8671
8.9886 9.0112 9.1280 9.1656 9.2020 9.2366 9.2808 9.3099
9.3604 9.3803 9.4038 9.5466 9.6015 9.7036 9.7172 9.7572
9.8189 9.8875 9.9988 10.0325 10.0750 10.1169 10.1592 10.2931
10.3542 10.4042 10.4229 10.4409 10.5060 10.5211 10.5417 10.5739
10.6151 10.6432 10.6525 10.7961 10.8694 10.9151 10.9668 11.0188
11.0472 11.1226 11.1963 11.2536 11.3826 11.4764 11.5312 11.5998
11.6622 11.7477 11.8471 11.8927 11.9693 12.0084 12.0284 12.0637
12.1178 12.2826 12.3235 12.4479 12.4877 12.6134 12.6418 12.7254
12.8068 12.8647 12.8880 12.9653 13.0026 13.0791 13.0973 13.1353
13.1987 13.2334 13.2838 13.3763 13.4399 13.4821 13.5729 13.6255
13.6584 13.6914 13.7726 13.8179 13.8515 13.8775 13.9041 13.9371
13.9643 13.9875 14.0365 14.0715 14.1338 14.1491 14.1783 14.2983
14.3527 14.3701 14.4669 14.5445 14.5675 14.6003 14.7027 14.7145
14.7722 14.8432 14.8639 14.9006 14.9419 14.9583 15.0267 15.0392
15.0683 15.0891 15.0969 15.1721 15.2109 15.2351 15.3684 15.3925
15.4002 15.4397 15.5284 15.5809 15.6156 15.6601 15.7469 15.8133
15.8508 15.8796 15.9147 15.9188 15.9474 15.9549 15.9664 16.0429
16.0678 16.1325 16.1414 16.1554 16.1938 16.2315 16.2538 16.2794
k = 0.0000-0.4633 0.0000 ( 77098 PWs) bands (ev):
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-2.2403 -2.2283 -1.9460 -1.8525 -1.7255 -1.6949 -1.6785 -1.6707
-1.6589 -1.5880 -1.5631 -1.4949 -1.3495 -1.2028 -1.1878 -1.0932
-0.8589 -0.7722 -0.7433 -0.6370 -0.1614 -0.1408 -0.0771 -0.0383
0.3465 0.4316 0.4445 0.4758 0.5050 0.5153 0.5612 0.6251
0.6264 0.7120 1.2353 1.2858 1.6650 1.7593 2.0161 2.0320
2.0752 2.1133 2.1439 2.2183 2.5001 2.5102 2.5690 2.6552
2.8107 2.8263 2.8295 2.8334 2.8677 3.0700 3.1398 3.1909
3.2766 3.3301 3.3979 3.4305 3.4737 3.5873 3.6179 3.6602
3.6961 3.7504 3.8330 3.8556 3.8793 3.9280 3.9477 4.0317
4.0714 4.1725 4.1866 4.2323 4.2490 4.2984 4.4101 4.4485
4.4974 4.5347 4.6502 4.6527 4.7072 4.7569 4.9166 4.9698
5.1582 5.1830 5.1896 5.2100 5.2323 5.3452 5.3819 5.4900
5.5464 5.5612 5.5726 5.6471 5.6948 5.7477 5.8458 5.9077
5.9681 6.1396 6.1648 6.2057 6.2579 6.2625 6.3214 6.3540
6.3828 6.4415 6.6310 6.6580 6.6910 6.7126 6.7333 6.8059
6.8473 6.8536 6.8615 6.9972 7.0195 7.0376 7.1603 7.1766
7.2044 7.2468 7.2686 7.2915 7.3101 7.3570 7.3894 7.4096
7.4596 7.4833 7.4899 7.5337 7.5402 7.6632 7.6786 7.6936
7.8060 7.8904 7.9089 7.9476 8.0800 8.1390 8.1981 8.2875
8.3034 8.3434 8.3737 8.4621 8.4846 8.5219 8.6002 8.6157
8.7448 8.7782 8.9178 9.0724 9.0861 9.1075 9.1463 9.2451
9.3301 9.4091 9.5053 9.5184 9.5417 9.6387 9.7344 9.7692
9.7952 9.8644 9.9343 9.9483 9.9870 10.0638 10.0928 10.2400
10.2983 10.3040 10.3389 10.3739 10.5396 10.5564 10.6318 10.6487
10.7121 10.7584 10.7838 10.8146 10.9701 11.0412 11.0812 11.1685
11.1979 11.2375 11.2586 11.2920 11.3792 11.4140 11.4648 11.5122
11.5316 11.6514 11.7117 11.7338 11.7950 11.9302 11.9606 12.0131
12.0779 12.1459 12.3657 12.3818 12.4360 12.4550 12.5553 12.6419
12.6807 12.7077 12.7304 12.7714 12.8290 12.8462 12.8752 12.9382
12.9648 13.0554 13.1064 13.1412 13.2253 13.3030 13.3183 13.3619
13.4028 13.4529 13.5232 13.5666 13.6005 13.6333 13.6468 13.6921
13.7464 13.8356 13.9186 13.9681 14.0376 14.1166 14.1958 14.2251
14.2519 14.3082 14.3419 14.3618 14.3832 14.4200 14.4532 14.4761
14.5267 14.5811 14.6292 14.8851 14.9430 14.9739 14.9862 15.0315
15.0821 15.1019 15.1937 15.2215 15.2625 15.3506 15.3698 15.4387
15.4526 15.4888 15.5444 15.5573 15.6134 15.6812 15.7166 15.7452
15.7528 15.7748 15.8204 15.8311 15.8706 15.9149 15.9354 15.9483
15.9610 15.9748 15.9961 16.0355 16.0653 16.2135 16.2251 16.3098
k =-0.5000 0.0000 0.0000 ( 77192 PWs) bands (ev):
-72.3797 -72.2954 -72.2794 -72.2251 -72.2139 -72.2097 -72.2039 -72.2004
-72.1363 -72.1024 -72.0955 -72.0787 -71.9912 -71.9735 -71.9524 -71.9429
-71.9039 -71.8889 -71.8866 -71.8757 -71.8611 -71.8467 -71.8329 -71.8316
-37.6275 -36.9992 -36.8414 -36.8206 -36.8066 -36.8043 -36.7502 -36.7320
-36.7133 -36.6964 -36.6702 -36.6572 -36.6531 -36.6324 -36.6142 -36.6119
-36.5951 -36.5812 -36.5772 -36.5622 -36.5462 -36.5251 -36.5042 -36.4910
-36.4854 -36.4665 -36.4647 -36.4524 -36.4323 -36.3953 -36.3849 -36.3641
-36.3570 -36.3324 -36.3287 -36.2641 -36.2572 -36.2462 -36.2378 -36.2181
-36.2078 -36.1860 -36.1709 -36.1471 -36.1399 -36.1314 -36.1130 -36.1071
-36.0765 -36.0717 -36.0610 -36.0585 -36.0356 -36.0334 -36.0214 -36.0181
-36.0105 -36.0045 -35.9711 -35.9707 -35.9535 -35.9375 -35.9136 -35.9120
-35.9051 -35.8933 -35.8865 -35.8802 -35.8228 -35.8029 -35.7752 -35.7704
-14.6512 -14.4614 -13.9561 -13.7164 -13.5256 -13.3889 -13.3788 -13.2914
-13.1350 -13.0932 -13.0889 -13.0841 -12.8701 -12.8291 -12.7832 -12.7284
-12.6617 -12.5564 -12.5447 -12.4504 -12.4326 -12.3398 -12.2257 -12.0845
-12.0527 -8.7284 -6.4027 -6.2246 -6.0539 -5.7985 -5.5001 -5.4316
-5.3800 -5.3160 -5.1489 -5.0483 -4.9323 -4.8615 -4.8250 -4.8027
-4.5939 -4.5244 -4.3803 -4.3357 -4.2904 -4.2714 -4.2607 -4.0285
-3.9146 -3.8277 -3.7709 -3.7675 -3.5064 -3.4605 -3.3925 -3.3684
-3.3556 -3.2857 -3.2466 -3.1498 -2.9501 -2.9162 -2.8801 -2.8169
-2.8092 -2.7921 -2.6673 -2.6666 -2.6485 -2.6429 -2.6016 -2.5467
-2.4859 -2.4401 -2.3785 -2.3435 -2.2714 -2.2445 -2.1969 -2.1449
-2.0275 -2.0047 -1.9757 -1.9479 -1.8795 -1.8220 -1.7999 -1.7452
-1.7293 -1.6497 -1.5591 -1.4937 -1.3679 -1.3049 -1.2127 -1.1128
-0.9911 -0.9521 -0.8551 -0.7807 -0.4044 -0.2139 0.2570 0.2660
0.6126 0.6456 0.6627 0.7031 0.8300 0.8720 0.8785 0.8952
0.9697 0.9981 1.1156 1.1805 1.3796 1.4033 1.4432 1.4817
1.6656 1.8107 1.8923 1.9510 2.0675 2.1004 2.3294 2.3668
2.3993 2.4866 2.5014 2.6835 2.7747 2.8619 2.9156 3.0154
3.0366 3.0654 3.2770 3.3509 3.4284 3.4943 3.5548 3.5655
3.6063 3.6853 3.7526 3.8262 3.8729 3.8983 3.9276 3.9519
4.0358 4.0582 4.2198 4.2479 4.2545 4.2732 4.2980 4.4720
4.5790 4.6080 4.7393 4.7977 4.8237 4.9461 5.0389 5.0858
5.1075 5.1346 5.1457 5.1517 5.1992 5.2110 5.2856 5.3750
5.4085 5.4332 5.5660 5.5871 5.6062 5.6388 5.6605 5.6947
5.7510 5.9008 5.9124 5.9468 6.0441 6.0707 6.1121 6.1246
6.1459 6.2666 6.3055 6.4024 6.4534 6.4814 6.5705 6.5848
6.6223 6.6541 6.6672 6.8890 6.8984 6.9513 6.9835 7.0614
7.1239 7.2428 7.2614 7.3115 7.3369 7.3571 7.3632 7.3821
7.3960 7.5222 7.5666 7.7022 7.7951 7.9223 7.9323 7.9883
8.0887 8.0977 8.1408 8.1512 8.2968 8.3900 8.4925 8.5224
8.5443 8.6357 8.6476 8.7436 8.7671 8.8175 8.8472 8.8728
8.8980 8.9998 9.0082 9.0683 9.2495 9.2721 9.2809 9.3114
9.3928 9.4303 9.5433 9.5929 9.6639 9.7796 9.8143 9.8576
9.9394 9.9916 10.0357 10.0894 10.1136 10.1797 10.2584 10.2707
10.3966 10.4248 10.4719 10.5013 10.5526 10.6493 10.7841 11.0350
11.0383 11.1004 11.1045 11.1287 11.1927 11.1947 11.2722 11.2816
11.3428 11.4172 11.4275 11.4934 11.4988 11.6150 11.7775 11.8575
11.8774 11.9967 12.0306 12.0690 12.1793 12.2015 12.2324 12.2745
12.3209 12.3856 12.4103 12.5096 12.6609 12.7014 12.7502 12.8626
12.8787 12.9230 13.0047 13.0316 13.0410 13.0856 13.1044 13.1549
13.1883 13.2348 13.2493 13.2759 13.3268 13.3512 13.3715 13.4294
13.4441 13.4782 13.4894 13.5396 13.5999 13.6254 13.6417 13.6748
13.7820 13.8243 13.9219 13.9671 13.9893 14.0525 14.0927 14.1158
14.1333 14.1465 14.2002 14.2400 14.3343 14.3706 14.4023 14.4351
14.4619 14.4809 14.5147 14.5548 14.5602 14.5890 14.6561 14.7326
14.7379 14.7936 14.8335 14.8846 14.9068 14.9366 14.9910 15.0289
15.1136 15.1728 15.2519 15.2846 15.3455 15.3590 15.3796 15.4293
15.4942 15.5491 15.5925 15.6103 15.6508 15.7068 15.8251 15.8350
15.9067 15.9540 15.9796 16.0322 16.0364 16.1031 16.1261 16.2008
k =-0.5000-0.4633 0.0000 ( 77068 PWs) bands (ev):
-72.3797 -72.2954 -72.2794 -72.2251 -72.2139 -72.2097 -72.2039 -72.2004
-72.1363 -72.1023 -72.0954 -72.0787 -71.9912 -71.9735 -71.9525 -71.9429
-71.9038 -71.8888 -71.8866 -71.8757 -71.8611 -71.8467 -71.8329 -71.8316
-37.6274 -37.0003 -36.8375 -36.8347 -36.8149 -36.7912 -36.7491 -36.7307
-36.7010 -36.6785 -36.6757 -36.6593 -36.6465 -36.6385 -36.6242 -36.6124
-36.5972 -36.5897 -36.5847 -36.5672 -36.5377 -36.5118 -36.5084 -36.5013
-36.4807 -36.4663 -36.4619 -36.4448 -36.4359 -36.4073 -36.4019 -36.3630
-36.3428 -36.3316 -36.3154 -36.2626 -36.2565 -36.2475 -36.2403 -36.2103
-36.2044 -36.1757 -36.1645 -36.1464 -36.1409 -36.1314 -36.1177 -36.1097
-36.0845 -36.0788 -36.0697 -36.0655 -36.0440 -36.0371 -36.0257 -36.0221
-36.0046 -35.9950 -35.9767 -35.9739 -35.9504 -35.9296 -35.9222 -35.9145
-35.8971 -35.8881 -35.8823 -35.8758 -35.8223 -35.8026 -35.7752 -35.7704
-14.4905 -14.1503 -14.1286 -14.1265 -13.5113 -13.2240 -13.2163 -13.2028
-13.1764 -13.0924 -13.0233 -13.0144 -12.8830 -12.8446 -12.8428 -12.8334
-12.7291 -12.6287 -12.5868 -12.5791 -12.3816 -12.2700 -12.2555 -12.2397
-12.1984 -8.7449 -6.2125 -5.9360 -5.6632 -5.6570 -5.6013 -5.4545
-4.9691 -4.9642 -4.9360 -4.8458 -4.7301 -4.6750 -4.6362 -4.6209
-4.5036 -4.4852 -4.4798 -4.4134 -4.2493 -4.2020 -4.1859 -4.0508
-3.9152 -3.8938 -3.8790 -3.8158 -3.6746 -3.6531 -3.6150 -3.6018
-3.4931 -3.4490 -3.4274 -3.3145 -3.1626 -3.1289 -3.1235 -3.0410
-2.8079 -2.7507 -2.7448 -2.6459 -2.5159 -2.5051 -2.4952 -2.4705
-2.3727 -2.3598 -2.3515 -2.3181 -2.2409 -2.1904 -2.1725 -2.1564
-2.0977 -2.0592 -2.0484 -2.0096 -1.9958 -1.9737 -1.8687 -1.7399
-1.6302 -1.6151 -1.6084 -1.5759 -1.3744 -1.3545 -1.3205 -1.2510
-1.0783 -1.0699 -1.0325 -0.8620 0.0570 0.0702 0.0960 0.1300
0.1757 0.2482 0.2671 0.2992 0.6949 0.7082 0.7491 0.7787
0.8535 0.9688 0.9899 1.0618 1.2620 1.3129 1.3298 1.4093
1.5925 1.6500 1.6616 1.6875 1.9086 2.0081 2.0346 2.0872
2.3104 2.3235 2.3508 2.4029 2.6494 2.6954 2.7049 3.0158
3.1499 3.2611 3.2838 3.3812 3.4118 3.4625 3.4678 3.6082
3.6892 3.7574 3.7877 3.9198 3.9617 4.0185 4.0298 4.2001
4.5581 4.5724 4.5759 4.6703 4.7242 4.7858 4.8059 4.9240
4.9805 5.0271 5.0379 5.0534 5.1123 5.1821 5.1878 5.2273
5.2612 5.2744 5.3130 5.4373 5.4655 5.4771 5.4979 5.5106
5.6600 5.6698 5.6890 5.7526 5.7680 5.7793 5.7894 5.8882
5.9406 5.9755 5.9858 6.1973 6.2052 6.2249 6.2801 6.5297
6.5670 6.5758 6.5899 6.6103 6.6561 6.6966 6.7378 6.7477
6.8235 6.8673 6.8890 6.9281 6.9648 6.9929 7.0024 7.1241
7.1546 7.1759 7.2134 7.2799 7.3813 7.3865 7.4030 7.4419
7.4934 7.4971 7.5262 7.6062 7.6690 7.6737 7.7372 7.8514
7.8890 7.8970 7.9068 7.9533 7.9813 7.9925 8.0040 8.0959
8.1348 8.1479 8.1603 8.2898 8.3704 8.4308 8.4363 8.4798
8.7488 8.7655 8.8014 8.8170 8.8695 8.9136 8.9434 9.1244
9.4321 9.4622 9.5472 9.6393 9.6897 9.8191 9.9026 9.9612
10.0860 10.1132 10.1919 10.2288 10.2465 10.3837 10.4231 10.4859
10.5336 10.5740 10.5866 10.6703 10.6907 10.7295 10.7607 10.8676
11.0648 11.0924 11.1003 11.1506 11.1792 11.2019 11.2261 11.3549
11.4568 11.5434 11.5817 11.5886 11.6202 11.6907 11.7074 11.7285
11.7716 11.9217 11.9446 11.9613 12.0203 12.0243 12.0828 12.0923
12.1014 12.1231 12.2011 12.2479 12.2828 12.3098 12.3259 12.3617
12.5076 12.5318 12.5877 12.6321 12.6488 12.7079 12.8046 12.8962
12.9035 12.9612 12.9741 13.0005 13.0756 13.1565 13.2062 13.2544
13.2595 13.3046 13.3444 13.3931 13.4264 13.4765 13.5337 13.5834
13.7083 13.7586 13.8121 13.8573 13.9279 13.9481 14.0224 14.0452
14.0635 14.1069 14.1274 14.1691 14.2364 14.2890 14.3184 14.4172
14.5142 14.5609 14.5777 14.6512 14.7241 14.7546 14.8290 14.8450
14.8807 14.9280 14.9887 15.0563 15.1028 15.1484 15.2349 15.2710
15.3070 15.3717 15.4010 15.4212 15.4400 15.4533 15.4837 15.5008
15.5766 15.6521 15.7052 15.7977 15.8098 15.8338 15.9469 15.9714
16.0013 16.0548 16.0948 16.1375 16.1678 16.1925 16.1998 16.2392
the Fermi energy is 3.0344 ev
! total energy = -18944.96726052 Ry
Harris-Foulkes estimate = -18944.96688977 Ry
estimated scf accuracy < 0.00000965 Ry
total all-electron energy = -777568.694622 Ry
The total energy is the sum of the following terms:
one-electron contribution = -44485.07279595 Ry
hartree contribution = 22287.66818363 Ry
xc contribution = -1105.86217234 Ry
ewald contribution = 19089.49399096 Ry
one-center paw contrib. = -14731.11479549 Ry
smearing contrib. (-TS) = -0.07967135 Ry
total magnetization = 2.74 Bohr mag/cell
absolute magnetization = 6.39 Bohr mag/cell
convergence has been achieved in 45 iterations
negative rho (up, down): 1.884E-01 1.998E-01
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02002002 -0.04651037 -0.02488783
atom 2 type 1 force = 0.00178211 0.00062555 -0.00339257
atom 3 type 1 force = 0.00221009 0.01324593 -0.01242540
atom 4 type 1 force = -0.00072117 0.00048877 0.00034931
atom 5 type 2 force = 0.03217834 0.01419134 -1.06047155
atom 6 type 2 force = -0.00378886 -0.01654892 0.01567035
atom 7 type 2 force = -0.00043382 0.00311128 -0.00144684
atom 8 type 2 force = 0.00002492 -0.00068557 -0.00046514
atom 9 type 1 force = -0.04822482 0.00812858 -0.04134106
atom 10 type 1 force = 0.04656160 0.03497557 -0.04192202
atom 11 type 1 force = 0.00108867 0.00181726 0.00030127
atom 12 type 1 force = -0.00034478 0.00453687 0.00021963
atom 13 type 2 force = -0.01891551 -0.02495865 -0.00626170
atom 14 type 2 force = 0.01868301 -0.02209788
-0.00464286</
...
On Sat, 11 Jul 2020 at 09:39, Lucas Nicolás Lodeiro Moraga <
lucas.lodeiro at ug.uchile.cl> wrote:
> Hi Coralie,
> Could you attach the output file? To see the forces and the geometry after
> the first move. Also, the pseudopotential could be useful to someone can
> run your input.
>
> Your parameters are good, for paw pseudopotentials 50 Ry is an standart.
> One thing you could change is the beta factor and the mixing mode,
> sometimes those are the key, an afternoon playing with it could solve the
> problem.
> Another thing is the initial geometry, the methane molecule is very close
> to the slab... 1.6A is like an hydrogen bond, for methane I expect longer
> distance for a physisorption. If this is the problem, your forces in the
> first SCF step should be very big for methane and near slab atoms...
>
> I do not have so much experience with magnetic systems, but I see in your
> output, the magnetization changes... maybe the initial magnetization is bad
> behaved and converges to weird density.
>
> Regards
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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