iterations/neb0_image07_iter28_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 14:27:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.858 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.339 0.660 0.520- 76 1.61 43 1.62 78 1.69 74 1.72 80 1.98
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.36
17 0.101 0.542 0.823- 48 1.62 16 2.36 36 2.37 20 2.41
18 0.851 0.464 0.561- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.435- 43 1.65 27 2.36 6 2.37 38 2.40
27 0.607 0.540 0.311- 52 1.68 26 2.36 30 2.37 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.37
37 0.599 0.540 0.823- 56 1.66 36 2.36 16 2.36 40 2.38
38 0.351 0.464 0.562- 23 2.38 20 2.38 40 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.744- 75 1.59 77 1.59 56 1.63 74 1.71
43 0.357 0.596 0.516- 11 1.62 26 1.65
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.603 0.777- 63 0.98 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.863 0.592 0.534- 66 0.99 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.596 0.596 0.744- 42 1.63 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.076 0.625 0.710- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.948 0.621 0.527- 51 0.99
67 0.514 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.440 0.751 0.652- 79 0.95
74 0.450 0.686 0.644- 42 1.71 11 1.72
75 0.795 0.679 0.720- 42 1.59
76 0.292 0.678 0.382- 11 1.61
77 0.547 0.680 0.878- 42 1.59
78 0.133 0.667 0.575- 11 1.69
79 0.435 0.788 0.661- 73 0.95
80 0.570 0.692 0.488- 11 1.98
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849090550 0.307658030 0.062703900
0.849645930 0.385233390 0.444500320
0.099007880 0.307387690 0.192648590
0.098992540 0.383476530 0.317542580
0.857998280 0.541940770 0.437696180
0.103424060 0.537671310 0.306488620
0.847715780 0.458911210 0.066162760
0.845457360 0.229741840 0.442164800
0.099386910 0.458612610 0.192319980
0.095255890 0.228995780 0.313800350
0.338896700 0.660133670 0.520374530
0.849581090 0.307988140 0.564862430
0.849397870 0.384359330 0.939232590
0.099292930 0.308988830 0.694356470
0.100071200 0.387364740 0.812926540
0.850745870 0.537135400 0.949777990
0.100958490 0.542299360 0.823261480
0.850896120 0.464240020 0.560766980
0.845482390 0.228996700 0.942608370
0.100211180 0.465752860 0.691318330
0.095605250 0.230083820 0.814898870
0.349113220 0.307646680 0.062802880
0.349699520 0.384951240 0.443590170
0.599169720 0.307827310 0.192638710
0.600249270 0.383796030 0.318020760
0.353756110 0.541609490 0.434622460
0.606664140 0.540089040 0.310585870
0.352751590 0.458873190 0.067932410
0.345238130 0.229474970 0.441998150
0.601717590 0.460166030 0.197232590
0.595402130 0.229375170 0.313916550
0.348804940 0.307749440 0.564686810
0.350503510 0.384486350 0.939827650
0.599136140 0.308396530 0.693540400
0.599912190 0.386471230 0.812109430
0.350917370 0.536882760 0.951721910
0.599477060 0.539848140 0.823280830
0.350819420 0.463949090 0.561701160
0.345574370 0.228992320 0.942736000
0.601169960 0.464704530 0.691669640
0.595468410 0.229719840 0.814719640
0.599918770 0.660282590 0.744306880
0.357471550 0.596451190 0.516081680
0.112340360 0.589606770 0.209987580
0.334475990 0.178012920 0.540628220
0.084155820 0.177250560 0.215968290
0.363696080 0.589162860 0.046485030
0.122655920 0.602565700 0.776585720
0.334349940 0.177427030 0.041058870
0.084528290 0.179402480 0.714116660
0.862574890 0.592453430 0.534213990
0.614536320 0.591079370 0.211656310
0.834245610 0.178370460 0.541019240
0.584574250 0.177687060 0.215910150
0.861773900 0.589810310 0.043785880
0.595992840 0.595845980 0.743910840
0.834444590 0.177436640 0.040929730
0.584349870 0.178851720 0.714487630
0.012695270 0.593808160 0.149920930
0.933409560 0.175158950 0.601230010
0.183146570 0.173764260 0.155841580
0.263267670 0.593764910 0.105974900
0.075827490 0.624812270 0.710154570
0.933396620 0.173912570 0.101102380
0.184014830 0.175728240 0.654310550
0.947875310 0.621391130 0.526975990
0.514478090 0.594538690 0.151360480
0.433500680 0.174681200 0.600877150
0.683506990 0.174135340 0.155743490
0.763340970 0.594020940 0.104641510
0.433358190 0.174001440 0.101200560
0.683665870 0.175441050 0.654440900
0.439525190 0.750956380 0.651873040
0.450361360 0.686013940 0.643762230
0.794727200 0.678944630 0.720205580
0.291824080 0.677657350 0.381822570
0.546934110 0.680387280 0.878161700
0.133236010 0.666966740 0.574780820
0.434723390 0.788341030 0.661261390
0.570483240 0.692329310 0.487729580
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84909055 0.30765803 0.06270390
0.84964593 0.38523339 0.44450032
0.09900788 0.30738769 0.19264859
0.09899254 0.38347653 0.31754258
0.85799828 0.54194077 0.43769618
0.10342406 0.53767131 0.30648862
0.84771578 0.45891121 0.06616276
0.84545736 0.22974184 0.44216480
0.09938691 0.45861261 0.19231998
0.09525589 0.22899578 0.31380035
0.33889670 0.66013367 0.52037453
0.84958109 0.30798814 0.56486243
0.84939787 0.38435933 0.93923259
0.09929293 0.30898883 0.69435647
0.10007120 0.38736474 0.81292654
0.85074587 0.53713540 0.94977799
0.10095849 0.54229936 0.82326148
0.85089612 0.46424002 0.56076698
0.84548239 0.22899670 0.94260837
0.10021118 0.46575286 0.69131833
0.09560525 0.23008382 0.81489887
0.34911322 0.30764668 0.06280288
0.34969952 0.38495124 0.44359017
0.59916972 0.30782731 0.19263871
0.60024927 0.38379603 0.31802076
0.35375611 0.54160949 0.43462246
0.60666414 0.54008904 0.31058587
0.35275159 0.45887319 0.06793241
0.34523813 0.22947497 0.44199815
0.60171759 0.46016603 0.19723259
0.59540213 0.22937517 0.31391655
0.34880494 0.30774944 0.56468681
0.35050351 0.38448635 0.93982765
0.59913614 0.30839653 0.69354040
0.59991219 0.38647123 0.81210943
0.35091737 0.53688276 0.95172191
0.59947706 0.53984814 0.82328083
0.35081942 0.46394909 0.56170116
0.34557437 0.22899232 0.94273600
0.60116996 0.46470453 0.69166964
0.59546841 0.22971984 0.81471964
0.59991877 0.66028259 0.74430688
0.35747155 0.59645119 0.51608168
0.11234036 0.58960677 0.20998758
0.33447599 0.17801292 0.54062822
0.08415582 0.17725056 0.21596829
0.36369608 0.58916286 0.04648503
0.12265592 0.60256570 0.77658572
0.33434994 0.17742703 0.04105887
0.08452829 0.17940248 0.71411666
0.86257489 0.59245343 0.53421399
0.61453632 0.59107937 0.21165631
0.83424561 0.17837046 0.54101924
0.58457425 0.17768706 0.21591015
0.86177390 0.58981031 0.04378588
0.59599284 0.59584598 0.74391084
0.83444459 0.17743664 0.04092973
0.58434987 0.17885172 0.71448763
0.01269527 0.59380816 0.14992093
0.93340956 0.17515895 0.60123001
0.18314657 0.17376426 0.15584158
0.26326767 0.59376491 0.10597490
0.07582749 0.62481227 0.71015457
0.93339662 0.17391257 0.10110238
0.18401483 0.17572824 0.65431055
0.94787531 0.62139113 0.52697599
0.51447809 0.59453869 0.15136048
0.43350068 0.17468120 0.60087715
0.68350699 0.17413534 0.15574349
0.76334097 0.59402094 0.10464151
0.43335819 0.17400144 0.10120056
0.68366587 0.17544105 0.65444090
0.43952519 0.75095638 0.65187304
0.45036136 0.68601394 0.64376223
0.79472720 0.67894463 0.72020558
0.29182408 0.67765735 0.38182257
0.54693411 0.68038728 0.87816170
0.13323601 0.66696674 0.57478082
0.43472339 0.78834103 0.66126139
0.57048324 0.69232931 0.48772958
position of ions in cartesian coordinates (Angst):
6.50666579 7.79180880 0.67953847
6.51092173 9.75649788 4.81716554
0.75870729 7.78496211 2.08778286
0.75858973 9.71200329 3.44129150
6.57492662 13.72530033 4.74342730
0.79254891 13.61717113 3.32149686
6.49613079 11.62247709 0.71702303
6.47882430 5.81848779 4.79185490
0.76161183 11.61491468 2.08422163
0.72995541 5.79959292 3.40073598
2.59699930 16.71867735 5.63943408
6.51042485 7.80016923 6.12156102
6.50902082 9.73436126 10.17870778
0.76089165 7.82551291 7.52492160
0.76685561 9.81047688 8.80989627
6.51935068 13.60359857 10.29299102
0.77365500 13.73438205 8.92189871
6.52050206 11.75743559 6.07717756
6.47901610 5.79961622 10.21529198
0.76792829 11.79575008 7.49199648
0.73263259 5.82714884 8.83127093
2.67528952 7.79152135 0.68061114
2.67978239 9.74935209 4.80730201
4.59149748 7.79609602 2.08767579
4.59977018 9.72009501 3.44647366
2.71086845 13.71691027 4.71011660
4.64892797 13.67840304 3.36589983
2.70317071 11.62151418 0.73620119
2.64559431 5.81172899 4.79004887
4.61102206 11.65425691 2.13746086
4.56262606 5.80920143 3.40199527
2.67292714 7.79412387 6.11965778
2.68594345 9.73757820 10.18515660
4.59124015 7.81051220 7.51607764
4.59718710 9.78784767 8.80104104
2.68911490 13.59720016 10.31405779
4.59385266 13.67230196 8.92210841
2.68836430 11.75006744 6.08730151
2.64817095 5.79950529 10.21667514
4.60682552 11.76919987 7.49580372
4.56313397 5.81793061 8.82932857
4.59723753 16.72244893 8.06624718
2.73934023 15.10584213 5.59291135
0.86087541 14.93249898 2.27569000
2.56312296 4.50839081 5.85892858
0.64489446 4.48908313 2.34050451
2.78703943 14.92125642 0.50377036
0.93992458 15.26069943 8.41606136
2.56215703 4.49355245 0.44496565
0.64774874 4.54358309 7.73906791
6.60999764 15.00459406 5.78941591
4.70925327 14.96979434 2.29377446
6.39290753 4.51744594 5.86316617
4.47965094 4.50013802 2.33987443
6.60385957 14.93765387 0.47451897
4.56715273 15.09051446 8.06195519
6.39443234 4.49379583 0.44356613
4.47793149 4.52963443 7.74308821
0.09728512 15.03890422 1.62473210
7.15281080 4.43611060 6.51568594
1.40347048 4.40078840 1.68889572
2.01744648 15.03780886 1.14847754
0.58107364 15.82412051 7.69612972
7.15271164 4.40454453 1.09567278
1.41012404 4.45052855 7.09093355
7.26366329 15.73747604 5.71097582
3.94249705 15.05740577 1.64033288
3.32195906 4.42401101 6.51186190
5.23778242 4.41018645 1.68783269
5.84955819 15.04429313 1.13402725
3.32086715 4.40679527 1.09673678
5.23899993 4.44325512 7.09234619
3.36812548 19.01887147 7.06451762
3.45116414 17.37412625 6.97661866
6.09007401 17.19508749 7.80505512
2.23627711 17.16248558 4.13791046
4.19121078 17.23162433 9.51686666
1.02100087 16.89173305 6.22904919
3.33132881 19.96568259 7.16626161
4.37167012 17.53407057 5.28565227
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102984E+04 (-0.1160415E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -37804.61659189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17459805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01761229
eigenvalues EBANDS = -532.49984217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.98376061 eV
energy without entropy = 2102.96614832 energy(sigma->0) = 2102.97788985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241036E+04 (-0.2151146E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -37804.61659189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17459805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00699009
eigenvalues EBANDS = -2773.52494829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.05196771 eV
energy without entropy = -138.05895779 energy(sigma->0) = -138.05429774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3265516E+03 (-0.3217774E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -37804.61659189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17459805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03033563
eigenvalues EBANDS = -3100.03926564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.60361077 eV
energy without entropy = -464.57327515 energy(sigma->0) = -464.59349890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1277426E+02 (-0.1272677E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -37804.61659189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17459805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03079392
eigenvalues EBANDS = -3112.81306754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.37787097 eV
energy without entropy = -477.34707705 energy(sigma->0) = -477.36760633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4810141E+00 (-0.4807250E+00)
number of electron 325.9999894 magnetization
augmentation part 12.2512649 magnetization
Broyden mixing:
rms(total) = 0.42986E+01 rms(broyden)= 0.42953E+01
rms(prec ) = 0.44926E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -37804.61659189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17459805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03083247
eigenvalues EBANDS = -3113.29404310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.85888507 eV
energy without entropy = -477.82805261 energy(sigma->0) = -477.84860758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2959679E+02 (-0.1474889E+02)
number of electron 325.9999913 magnetization
augmentation part 9.3823119 magnetization
Broyden mixing:
rms(total) = 0.27273E+01 rms(broyden)= 0.27248E+01
rms(prec ) = 0.27786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38213.05090343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68964493
PAW double counting = 19916.72313991 -19247.87830987
entropy T*S EENTRO = 0.04602658
eigenvalues EBANDS = -2695.49419851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.26209473 eV
energy without entropy = -448.30812131 energy(sigma->0) = -448.27743692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2599532E+01 (-0.2436722E+01)
number of electron 325.9999915 magnetization
augmentation part 8.9049824 magnetization
Broyden mixing:
rms(total) = 0.12427E+01 rms(broyden)= 0.12424E+01
rms(prec ) = 0.12707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
1.0900 1.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38255.21674803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41833955
PAW double counting = 26885.03175495 -26215.98806681
entropy T*S EENTRO = -0.03017122
eigenvalues EBANDS = -2654.58017673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66256263 eV
energy without entropy = -445.63239141 energy(sigma->0) = -445.65250556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1967047E+00 (-0.6213455E+00)
number of electron 325.9999908 magnetization
augmentation part 9.4392919 magnetization
Broyden mixing:
rms(total) = 0.85615E+00 rms(broyden)= 0.85280E+00
rms(prec ) = 0.95035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.7198 0.8394 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38262.82405423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.22026011
PAW double counting = 30847.03018357 -30177.42380300
entropy T*S EENTRO = -0.02632051
eigenvalues EBANDS = -2649.14462952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46585792 eV
energy without entropy = -445.43953741 energy(sigma->0) = -445.45708442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.1622163E+01 (-0.2419282E+01)
number of electron 325.9999917 magnetization
augmentation part 9.0383136 magnetization
Broyden mixing:
rms(total) = 0.74953E+00 rms(broyden)= 0.74464E+00
rms(prec ) = 0.81754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.1675 0.9015 0.9015 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38296.93078914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73350164
PAW double counting = 33194.15806703 -32525.02371521
entropy T*S EENTRO = 0.01533855
eigenvalues EBANDS = -2619.74292905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.08802052 eV
energy without entropy = -447.10335908 energy(sigma->0) = -447.09313337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7189563E+00 (-0.1271200E+00)
number of electron 325.9999917 magnetization
augmentation part 9.0096381 magnetization
Broyden mixing:
rms(total) = 0.62414E+00 rms(broyden)= 0.62392E+00
rms(prec ) = 0.69534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
2.3038 1.0833 1.0833 0.6333 0.6333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38314.39100946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34883279
PAW double counting = 34634.28724406 -33965.12977376
entropy T*S EENTRO = 0.00383421
eigenvalues EBANDS = -2603.19069775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36906425 eV
energy without entropy = -446.37289846 energy(sigma->0) = -446.37034232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.1114851E+01 (-0.1494627E+00)
number of electron 325.9999916 magnetization
augmentation part 9.0707300 magnetization
Broyden mixing:
rms(total) = 0.36124E+00 rms(broyden)= 0.36115E+00
rms(prec ) = 0.41532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
2.3955 1.0984 1.0984 0.6993 0.6993 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38315.44036196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36159319
PAW double counting = 34610.58105307 -33941.08909488
entropy T*S EENTRO = -0.00010932
eigenvalues EBANDS = -2601.36979883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25421307 eV
energy without entropy = -445.25410375 energy(sigma->0) = -445.25417663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1142991E+00 (-0.7193209E-01)
number of electron 325.9999914 magnetization
augmentation part 9.1800583 magnetization
Broyden mixing:
rms(total) = 0.11639E+00 rms(broyden)= 0.11438E+00
rms(prec ) = 0.12991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0711
2.4072 1.2394 0.8638 0.8192 0.6775 0.7452 0.7452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38318.04198346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46678773
PAW double counting = 34664.65883472 -33995.11379522
entropy T*S EENTRO = -0.02257910
eigenvalues EBANDS = -2598.78968427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13991395 eV
energy without entropy = -445.11733485 energy(sigma->0) = -445.13238758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1148117E-01 (-0.4838536E-02)
number of electron 325.9999914 magnetization
augmentation part 9.2005210 magnetization
Broyden mixing:
rms(total) = 0.81842E-01 rms(broyden)= 0.81536E-01
rms(prec ) = 0.92333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.4478 1.5507 0.9781 0.9781 0.8229 0.8229 0.8340 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38319.44613480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60852858
PAW double counting = 34702.55237912 -34033.00719360
entropy T*S EENTRO = -0.02817782
eigenvalues EBANDS = -2597.53330226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15139512 eV
energy without entropy = -445.12321730 energy(sigma->0) = -445.14200251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6012152E-02 (-0.2074892E-02)
number of electron 325.9999914 magnetization
augmentation part 9.1760619 magnetization
Broyden mixing:
rms(total) = 0.75705E-01 rms(broyden)= 0.75701E-01
rms(prec ) = 0.88845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.6225 2.3757 1.0978 1.0978 0.7886 0.7886 0.5715 0.7473 0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38322.78920214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84892868
PAW double counting = 34804.98118566 -34135.48157403
entropy T*S EENTRO = -0.02689521
eigenvalues EBANDS = -2594.39235588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15740727 eV
energy without entropy = -445.13051206 energy(sigma->0) = -445.14844220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3504573E-02 (-0.1373138E-02)
number of electron 325.9999914 magnetization
augmentation part 9.1722244 magnetization
Broyden mixing:
rms(total) = 0.76742E-01 rms(broyden)= 0.76724E-01
rms(prec ) = 0.87415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
2.5152 2.4140 0.8806 0.8806 1.0505 0.8759 0.8759 0.8953 0.8953 0.5544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38325.22753195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98704021
PAW double counting = 34827.68104441 -34158.17201219
entropy T*S EENTRO = -0.02913530
eigenvalues EBANDS = -2592.10282267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16091184 eV
energy without entropy = -445.13177655 energy(sigma->0) = -445.15120008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1658910E-02 (-0.8667556E-03)
number of electron 325.9999913 magnetization
augmentation part 9.2161430 magnetization
Broyden mixing:
rms(total) = 0.42432E-01 rms(broyden)= 0.41136E-01
rms(prec ) = 0.47119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
2.5245 2.3807 0.8849 0.8849 0.8767 0.8767 1.0386 0.8950 0.8950 0.5555
0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38325.53648166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94685124
PAW double counting = 34768.33562911 -34098.79464112
entropy T*S EENTRO = -0.04903491
eigenvalues EBANDS = -2591.76408125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15925293 eV
energy without entropy = -445.11021802 energy(sigma->0) = -445.14290796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9553602E-03 (-0.4321559E-03)
number of electron 325.9999914 magnetization
augmentation part 9.2213701 magnetization
Broyden mixing:
rms(total) = 0.38068E-01 rms(broyden)= 0.38033E-01
rms(prec ) = 0.43486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
2.5303 2.3602 0.8895 0.8895 0.8730 0.8730 1.0432 0.8951 0.8951 0.5565
0.1287 0.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38325.52678529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94616305
PAW double counting = 34767.22876519 -34097.68795568
entropy T*S EENTRO = -0.04825182
eigenvalues EBANDS = -2591.77464940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16020829 eV
energy without entropy = -445.11195647 energy(sigma->0) = -445.14412435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.7650605E-04 (-0.1405736E-04)
number of electron 325.9999913 magnetization
augmentation part 9.2229009 magnetization
Broyden mixing:
rms(total) = 0.42619E-01 rms(broyden)= 0.42611E-01
rms(prec ) = 0.48847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0096
2.6376 2.2676 0.8766 0.8766 0.9021 0.9021 1.0334 0.8897 0.8897 0.5627
0.4807 0.4807 0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38325.59512470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94876520
PAW double counting = 34770.01841109 -34100.48041159
entropy T*S EENTRO = -0.04917972
eigenvalues EBANDS = -2591.70525073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16028480 eV
energy without entropy = -445.11110508 energy(sigma->0) = -445.14389156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.9923825E-03 (-0.1210501E-03)
number of electron 325.9999914 magnetization
augmentation part 9.2086122 magnetization
Broyden mixing:
rms(total) = 0.21005E-01 rms(broyden)= 0.20798E-01
rms(prec ) = 0.22899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
2.6784 2.2774 0.7651 0.7651 1.2844 0.9727 0.9727 0.8467 0.8467 0.8434
0.8434 0.5671 0.4782 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38325.97826954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98364675
PAW double counting = 34803.19959458 -34133.68211322
entropy T*S EENTRO = -0.04320664
eigenvalues EBANDS = -2591.34145000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15929242 eV
energy without entropy = -445.11608578 energy(sigma->0) = -445.14489021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3058189E-02 (-0.5684930E-03)
number of electron 325.9999914 magnetization
augmentation part 9.2009718 magnetization
Broyden mixing:
rms(total) = 0.34898E-01 rms(broyden)= 0.34895E-01
rms(prec ) = 0.36637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
2.8778 2.3828 1.5588 1.5588 0.7470 0.7470 1.0855 1.0855 0.8031 0.8031
0.7946 0.7946 0.7292 0.5663 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38327.41676307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05374109
PAW double counting = 34863.18341720 -34193.71572479
entropy T*S EENTRO = -0.04418792
eigenvalues EBANDS = -2589.92533878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16235061 eV
energy without entropy = -445.11816268 energy(sigma->0) = -445.14762130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3268140E-02 (-0.3385490E-03)
number of electron 325.9999914 magnetization
augmentation part 9.1901199 magnetization
Broyden mixing:
rms(total) = 0.48402E-01 rms(broyden)= 0.48335E-01
rms(prec ) = 0.50282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
2.6801 2.3835 2.1140 2.1140 0.7437 0.7437 1.0186 1.0186 0.8218 0.8218
0.8789 0.8789 0.6626 0.6626 0.5504 0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38328.31364594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10346900
PAW double counting = 34890.89204649 -34221.45439872
entropy T*S EENTRO = -0.03884332
eigenvalues EBANDS = -2589.05675191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16561875 eV
energy without entropy = -445.12677543 energy(sigma->0) = -445.15267097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3350948E-03 (-0.1522783E-03)
number of electron 325.9999914 magnetization
augmentation part 9.1928932 magnetization
Broyden mixing:
rms(total) = 0.39288E-01 rms(broyden)= 0.39275E-01
rms(prec ) = 0.41520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
3.2059 2.4547 2.0093 2.0093 0.7499 0.7499 1.0142 1.0142 0.8528 0.8528
0.7739 0.7739 0.7222 0.7222 0.6917 0.5646 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38327.90663932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07264665
PAW double counting = 34843.72453163 -34174.26579827
entropy T*S EENTRO = -0.03785026
eigenvalues EBANDS = -2589.45467974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16528365 eV
energy without entropy = -445.12743339 energy(sigma->0) = -445.15266690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3679113E-03 (-0.3202966E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1950375 magnetization
Broyden mixing:
rms(total) = 0.34550E-01 rms(broyden)= 0.34549E-01
rms(prec ) = 0.36305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1196
2.9238 2.3549 1.9240 1.9240 0.7648 0.7648 1.0445 1.0445 1.0504 1.0504
0.8034 0.8034 0.7725 0.7725 0.5572 0.6274 0.6274 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38327.91349923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07438311
PAW double counting = 34830.53129687 -34161.06896169
entropy T*S EENTRO = -0.03873103
eigenvalues EBANDS = -2589.45264526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16565156 eV
energy without entropy = -445.12692053 energy(sigma->0) = -445.15274122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5125778E-03 (-0.3920015E-04)
number of electron 325.9999914 magnetization
augmentation part 9.2005690 magnetization
Broyden mixing:
rms(total) = 0.24702E-01 rms(broyden)= 0.24688E-01
rms(prec ) = 0.25633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.9829 2.4362 1.7479 1.7479 0.7656 0.7656 1.3360 1.3360 1.1544 1.1544
0.8164 0.8164 0.7988 0.7988 0.7015 0.5604 0.6392 0.6392 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38327.60547571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05462071
PAW double counting = 34813.54874825 -34144.07406365
entropy T*S EENTRO = -0.04052624
eigenvalues EBANDS = -2589.75094801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16513899 eV
energy without entropy = -445.12461274 energy(sigma->0) = -445.15163024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3415471E-03 (-0.9470609E-04)
number of electron 325.9999914 magnetization
augmentation part 9.2026550 magnetization
Broyden mixing:
rms(total) = 0.16945E-01 rms(broyden)= 0.16942E-01
rms(prec ) = 0.18121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
3.0607 2.4797 2.0686 2.0686 1.6969 0.7630 0.7630 1.0573 1.0573 1.1387
0.8147 0.8147 0.7624 0.7624 0.8068 0.6958 0.6958 0.5569 0.6001 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38327.14368236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03032618
PAW double counting = 34777.58254636 -34108.08776541
entropy T*S EENTRO = -0.03975428
eigenvalues EBANDS = -2590.20965667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16548053 eV
energy without entropy = -445.12572625 energy(sigma->0) = -445.15222911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2377697E-03 (-0.1142464E-03)
number of electron 325.9999914 magnetization
augmentation part 9.2114874 magnetization
Broyden mixing:
rms(total) = 0.52612E-02 rms(broyden)= 0.50965E-02
rms(prec ) = 0.60346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
3.2766 2.2691 2.2691 2.5252 2.4341 0.7623 0.7623 1.1118 1.1118 0.9462
0.9462 0.8064 0.8064 0.8440 0.8440 0.5590 0.6886 0.6886 0.6738 0.6738
0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38326.61535369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99975524
PAW double counting = 34744.41859362 -34074.90084663
entropy T*S EENTRO = -0.04266454
eigenvalues EBANDS = -2590.72770796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16571830 eV
energy without entropy = -445.12305377 energy(sigma->0) = -445.15149679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5847222E-03 (-0.1621927E-04)
number of electron 325.9999914 magnetization
augmentation part 9.2081553 magnetization
Broyden mixing:
rms(total) = 0.61892E-02 rms(broyden)= 0.61439E-02
rms(prec ) = 0.68829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
4.5835 2.4122 2.4122 2.5046 2.2307 0.7625 0.7625 1.3908 1.3908 0.9732
0.9732 0.8092 0.8092 0.9436 0.9436 0.7734 0.7734 0.5590 0.6831 0.6458
0.6458 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38326.48632147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00138586
PAW double counting = 34743.74748173 -34074.22937092
entropy T*S EENTRO = -0.04052905
eigenvalues EBANDS = -2590.86145483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16630302 eV
energy without entropy = -445.12577397 energy(sigma->0) = -445.15279334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4797755E-03 (-0.4003720E-04)
number of electron 325.9999914 magnetization
augmentation part 9.2153105 magnetization
Broyden mixing:
rms(total) = 0.11906E-01 rms(broyden)= 0.11828E-01
rms(prec ) = 0.13312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
5.3272 2.3136 2.3136 2.4832 2.4832 1.9137 0.7624 0.7624 1.1275 1.1275
0.9392 0.9392 0.8096 0.8096 0.8199 0.8199 0.7783 0.7783 0.6288 0.6288
0.5579 0.6020 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38326.08350729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98196641
PAW double counting = 34727.25923527 -34057.72546378
entropy T*S EENTRO = -0.04372789
eigenvalues EBANDS = -2591.25779118
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16678280 eV
energy without entropy = -445.12305491 energy(sigma->0) = -445.15220684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3049703E-04 (-0.8807333E-05)
number of electron 325.9999914 magnetization
augmentation part 9.2143743 magnetization
Broyden mixing:
rms(total) = 0.88155E-02 rms(broyden)= 0.88146E-02
rms(prec ) = 0.96962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
5.6142 2.3967 2.3967 2.5196 2.5196 2.4542 0.7624 0.7624 1.1537 1.1537
0.9476 0.9476 0.8098 0.8098 0.8817 0.8817 0.8535 0.6657 0.6657 0.5592
0.6331 0.6232 0.6232 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38326.01449127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98131525
PAW double counting = 34729.91121773 -34060.37781393
entropy T*S EENTRO = -0.04293703
eigenvalues EBANDS = -2591.32660971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16681330 eV
energy without entropy = -445.12387626 energy(sigma->0) = -445.15250095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2307041E-04 (-0.1317409E-04)
number of electron 325.9999914 magnetization
augmentation part 9.2112024 magnetization
Broyden mixing:
rms(total) = 0.16814E-02 rms(broyden)= 0.15686E-02
rms(prec ) = 0.16448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
6.3059 2.8053 2.3673 2.3673 2.3236 1.7304 1.7304 0.7624 0.7624 1.0390
1.0390 1.0589 1.0589 0.8135 0.8135 0.7582 0.7582 0.7885 0.7885 0.7919
0.6908 0.5589 0.6247 0.6247 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38326.06137788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98840495
PAW double counting = 34742.60419677 -34073.07674217
entropy T*S EENTRO = -0.04170128
eigenvalues EBANDS = -2591.28207627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16679023 eV
energy without entropy = -445.12508895 energy(sigma->0) = -445.15288980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3386804E-04 (-0.2122941E-05)
number of electron 325.9999914 magnetization
augmentation part 9.2113309 magnetization
Broyden mixing:
rms(total) = 0.18131E-02 rms(broyden)= 0.18123E-02
rms(prec ) = 0.19821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
6.9094 2.4142 2.4142 2.8150 2.1759 2.1759 2.1605 0.7624 0.7624 1.1235
1.1235 0.9312 0.9312 0.8111 0.8111 0.8819 0.8819 0.8052 0.8052 0.7282
0.7282 0.6810 0.5590 0.6278 0.6278 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38326.03866931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98803322
PAW double counting = 34742.83223596 -34073.30407508
entropy T*S EENTRO = -0.04184964
eigenvalues EBANDS = -2591.30500491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16682409 eV
energy without entropy = -445.12497446 energy(sigma->0) = -445.15287422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1690376E-04 (-0.9982991E-06)
number of electron 325.9999914 magnetization
augmentation part 9.2104152 magnetization
Broyden mixing:
rms(total) = 0.65703E-03 rms(broyden)= 0.63047E-03
rms(prec ) = 0.70719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
7.3495 3.1279 2.4245 2.4245 2.4821 1.8674 1.8674 0.7624 0.7624 1.0737
1.0737 1.0725 1.0725 0.9063 0.9063 0.8137 0.8137 0.7595 0.7595 0.7998
0.7998 0.6195 0.6195 0.5591 0.6545 0.6545 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38326.04358121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99099563
PAW double counting = 34747.50780858 -34077.98171617
entropy T*S EENTRO = -0.04147679
eigenvalues EBANDS = -2591.30137670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16684100 eV
energy without entropy = -445.12536421 energy(sigma->0) = -445.15301540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1377341E-04 (-0.2177897E-05)
number of electron 325.9999914 magnetization
augmentation part 9.2093143 magnetization
Broyden mixing:
rms(total) = 0.26516E-02 rms(broyden)= 0.26439E-02
rms(prec ) = 0.29590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
7.3135 3.0778 2.4258 2.4258 2.4714 1.8743 1.8743 0.7624 0.7624 1.0727
1.0727 1.0779 1.0779 0.9147 0.9147 0.8144 0.8144 0.7728 0.7728 0.7936
0.7936 0.6173 0.6173 0.5592 0.6267 0.6267 0.3436 0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38326.05605596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99332041
PAW double counting = 34750.61661017 -34081.09259998
entropy T*S EENTRO = -0.04112321
eigenvalues EBANDS = -2591.28951186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16685477 eV
energy without entropy = -445.12573157 energy(sigma->0) = -445.15314704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1994096E-05 (-0.1964283E-06)
number of electron 325.9999914 magnetization
augmentation part 9.2093143 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23629.82063145
-Hartree energ DENC = -38326.04649200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99272095
PAW double counting = 34749.68968477 -34080.16526387
entropy T*S EENTRO = -0.04126867
eigenvalues EBANDS = -2591.29873961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16685278 eV
energy without entropy = -445.12558411 energy(sigma->0) = -445.15309655
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7202 2 -89.7481 3 -89.7174 4 -89.7257 5 -89.8663
6 -89.8599 7 -89.5875 8 -90.0689 9 -89.6033 10 -90.0618
11 -90.6088 12 -89.6945 13 -89.7348 14 -89.7166 15 -89.8072
16 -89.8493 17 -89.8877 18 -89.7061 19 -90.0557 20 -89.7442
21 -90.0693 22 -89.7188 23 -89.7810 24 -89.7204 25 -89.7174
26 -89.9846 27 -89.8634 28 -89.5694 29 -90.0762 30 -89.6025
31 -90.0639 32 -89.7069 33 -89.7377 34 -89.7039 35 -89.7789
36 -89.8294 37 -90.0287 38 -89.7570 39 -90.0557 40 -89.7558
41 -90.0668 42 -90.5600 43 -76.5476 44 -76.6350 45 -76.8619
46 -76.8582 47 -76.5833 48 -76.4026 49 -76.8584 50 -76.8642
51 -76.4199 52 -76.6256 53 -76.8516 54 -76.8570 55 -76.6517
56 -76.5864 57 -76.8593 58 -76.8552 59 -39.8548 60 -40.1678
61 -40.1965 62 -39.7704 63 -40.1430 64 -40.1932 65 -40.1735
66 -40.1890 67 -39.7892 68 -40.1799 69 -40.1932 70 -39.8662
71 -40.1953 72 -40.1656 73 -38.3588 74 -69.1964 75 -80.8488
76 -80.1888 77 -80.6624 78 -80.5652 79 -78.1871 80 -79.8713
E-fermi : -0.7294 XC(G=0): -5.5283 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2311 2.00000
2 -24.8247 2.00000
3 -24.6870 2.00000
4 -24.1834 2.00000
5 -23.1981 2.00000
6 -22.5981 2.00000
7 -21.5982 2.00000
8 -21.5542 2.00000
9 -21.4483 2.00000
10 -21.0683 2.00000
11 -21.0655 2.00000
12 -21.0643 2.00000
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14 -20.8655 2.00000
15 -20.8500 2.00000
16 -20.7174 2.00000
17 -20.6574 2.00000
18 -20.6278 2.00000
19 -20.6144 2.00000
20 -20.5758 2.00000
21 -20.5682 2.00000
22 -20.2898 2.00000
23 -15.7507 2.00000
24 -12.2408 2.00000
25 -11.5654 2.00000
26 -11.2518 2.00000
27 -11.1646 2.00000
28 -10.8686 2.00000
29 -10.8270 2.00000
30 -10.6120 2.00000
31 -10.5375 2.00000
32 -10.3565 2.00000
33 -10.3157 2.00000
34 -10.2166 2.00000
35 -10.1939 2.00000
36 -10.1208 2.00000
37 -10.0937 2.00000
38 -9.9796 2.00000
39 -9.9256 2.00000
40 -9.9159 2.00000
41 -9.6276 2.00000
42 -9.5764 2.00000
43 -9.5114 2.00000
44 -9.4963 2.00000
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47 -9.2268 2.00000
48 -9.0441 2.00000
49 -8.9651 2.00000
50 -8.7636 2.00000
51 -8.7335 2.00000
52 -8.6066 2.00000
53 -8.5529 2.00000
54 -8.3996 2.00000
55 -8.2619 2.00000
56 -8.0069 2.00000
57 -7.9612 2.00000
58 -7.8673 2.00000
59 -7.6858 2.00000
60 -7.6721 2.00000
61 -7.5685 2.00000
62 -7.5167 2.00000
63 -7.4937 2.00000
64 -7.3777 2.00000
65 -7.1365 2.00000
66 -7.0092 2.00000
67 -6.9768 2.00000
68 -6.9107 2.00000
69 -6.8629 2.00000
70 -6.8306 2.00000
71 -6.7961 2.00000
72 -6.7521 2.00000
73 -6.7193 2.00000
74 -6.6030 2.00000
75 -6.5434 2.00000
76 -6.4772 2.00000
77 -6.3922 2.00000
78 -6.2246 2.00000
79 -6.1920 2.00000
80 -6.1283 2.00000
81 -5.9469 2.00000
82 -5.7860 2.00000
83 -5.7463 2.00000
84 -5.6884 2.00000
85 -5.6830 2.00000
86 -5.6147 2.00000
87 -5.5958 2.00000
88 -5.5374 2.00000
89 -5.5147 2.00000
90 -5.4472 2.00000
91 -5.4365 2.00000
92 -5.2225 2.00000
93 -5.1782 2.00000
94 -5.0948 2.00000
95 -5.0550 2.00000
96 -4.9650 2.00000
97 -4.8910 2.00000
98 -4.8814 2.00000
99 -4.8787 2.00000
100 -4.8459 2.00000
101 -4.7097 2.00000
102 -4.6888 2.00000
103 -4.6613 2.00000
104 -4.6049 2.00000
105 -4.5997 2.00000
106 -4.5604 2.00000
107 -4.5227 2.00000
108 -4.5083 2.00000
109 -4.4803 2.00000
110 -4.4360 2.00000
111 -4.3722 2.00000
112 -4.3390 2.00000
113 -4.3252 2.00000
114 -4.3182 2.00000
115 -4.2469 2.00000
116 -4.2164 2.00000
117 -4.1615 2.00000
118 -4.1099 2.00000
119 -4.0538 2.00000
120 -3.9876 2.00000
121 -3.9842 2.00000
122 -3.9462 2.00000
123 -3.9174 2.00000
124 -3.8665 2.00000
125 -3.6934 2.00000
126 -3.6197 2.00000
127 -3.5974 2.00000
128 -3.5846 2.00000
129 -3.5497 2.00000
130 -3.5061 2.00000
131 -3.4237 2.00000
132 -3.3805 2.00000
133 -3.3627 2.00000
134 -3.3274 2.00000
135 -3.3097 2.00000
136 -3.0702 2.00000
137 -3.0402 2.00000
138 -2.5322 2.00000
139 -2.5179 2.00000
140 -2.5044 2.00000
141 -2.3974 2.00000
142 -2.3809 2.00000
143 -2.3305 2.00000
144 -2.2515 2.00000
145 -2.2339 2.00000
146 -2.2136 2.00000
147 -2.2073 2.00000
148 -2.1675 2.00000
149 -2.1319 2.00000
150 -2.1174 2.00000
151 -2.0942 2.00000
152 -2.0660 2.00000
153 -1.9622 2.00000
154 -1.9184 2.00000
155 -1.8417 2.00000
156 -1.8269 2.00000
157 -1.7135 2.00000
158 -1.6387 2.00000
159 -1.5116 2.00000
160 -1.3230 2.00022
161 -1.0286 2.05568
162 -0.8297 1.74205
163 -0.6830 0.61881
164 -0.5113 -0.06429
165 0.4299 -0.00000
166 0.7519 -0.00000
167 0.7579 -0.00000
168 0.8119 -0.00000
169 0.8225 -0.00000
170 0.8275 -0.00000
171 1.0054 -0.00000
172 1.0317 -0.00000
173 1.0820 -0.00000
174 1.1029 -0.00000
175 1.1555 -0.00000
176 1.3080 -0.00000
177 1.3303 -0.00000
178 1.4886 -0.00000
179 1.6788 -0.00000
180 1.7207 -0.00000
181 1.8160 -0.00000
182 1.8266 -0.00000
183 2.1827 -0.00000
184 2.1930 -0.00000
185 2.2555 -0.00000
186 2.3399 -0.00000
187 2.3700 -0.00000
188 2.4003 -0.00000
189 2.5147 -0.00000
190 2.5465 -0.00000
191 2.5822 -0.00000
192 2.6010 -0.00000
193 2.6429 -0.00000
194 2.6731 -0.00000
195 2.7156 -0.00000
196 2.9163 -0.00000
197 2.9261 -0.00000
198 2.9800 -0.00000
199 3.1057 -0.00000
200 3.2181 -0.00000
201 3.2752 -0.00000
202 3.2939 -0.00000
203 3.3115 -0.00000
204 3.3288 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2296 2.00000
2 -24.8251 2.00000
3 -24.6867 2.00000
4 -24.1826 2.00000
5 -23.1975 2.00000
6 -22.5971 2.00000
7 -21.4420 2.00000
8 -21.4387 2.00000
9 -21.4078 2.00000
10 -21.4052 2.00000
11 -21.2912 2.00000
12 -21.2561 2.00000
13 -20.7489 2.00000
14 -20.7455 2.00000
15 -20.7106 2.00000
16 -20.7063 2.00000
17 -20.7040 2.00000
18 -20.6760 2.00000
19 -20.6143 2.00000
20 -20.5751 2.00000
21 -20.4699 2.00000
22 -20.4291 2.00000
23 -15.7497 2.00000
24 -11.7153 2.00000
25 -11.7050 2.00000
26 -11.0910 2.00000
27 -11.0851 2.00000
28 -10.8902 2.00000
29 -10.8305 2.00000
30 -10.7066 2.00000
31 -10.6981 2.00000
32 -10.6636 2.00000
33 -10.5518 2.00000
34 -10.4492 2.00000
35 -10.4186 2.00000
36 -10.2603 2.00000
37 -10.1839 2.00000
38 -10.1672 2.00000
39 -10.1591 2.00000
40 -9.6900 2.00000
41 -9.6220 2.00000
42 -9.5925 2.00000
43 -9.4725 2.00000
44 -9.4531 2.00000
45 -9.3522 2.00000
46 -9.2869 2.00000
47 -9.2778 2.00000
48 -9.2742 2.00000
49 -9.2053 2.00000
50 -8.6550 2.00000
51 -8.5591 2.00000
52 -8.5564 2.00000
53 -8.3392 2.00000
54 -8.3307 2.00000
55 -8.2622 2.00000
56 -8.1744 2.00000
57 -7.9723 2.00000
58 -7.8085 2.00000
59 -7.6954 2.00000
60 -7.4237 2.00000
61 -7.4146 2.00000
62 -7.3584 2.00000
63 -7.3289 2.00000
64 -7.2664 2.00000
65 -7.2035 2.00000
66 -7.1626 2.00000
67 -6.9410 2.00000
68 -6.7984 2.00000
69 -6.7649 2.00000
70 -6.7258 2.00000
71 -6.5443 2.00000
72 -6.5213 2.00000
73 -6.4224 2.00000
74 -6.3547 2.00000
75 -6.2495 2.00000
76 -6.0263 2.00000
77 -5.9202 2.00000
78 -5.8742 2.00000
79 -5.8374 2.00000
80 -5.8198 2.00000
81 -5.7759 2.00000
82 -5.7562 2.00000
83 -5.7007 2.00000
84 -5.6398 2.00000
85 -5.5673 2.00000
86 -5.5340 2.00000
87 -5.4178 2.00000
88 -5.3600 2.00000
89 -5.3481 2.00000
90 -5.3112 2.00000
91 -5.2611 2.00000
92 -5.2524 2.00000
93 -5.2461 2.00000
94 -5.1538 2.00000
95 -5.1125 2.00000
96 -5.0583 2.00000
97 -5.0432 2.00000
98 -4.9649 2.00000
99 -4.9006 2.00000
100 -4.8854 2.00000
101 -4.8575 2.00000
102 -4.8071 2.00000
103 -4.7874 2.00000
104 -4.7845 2.00000
105 -4.7527 2.00000
106 -4.6560 2.00000
107 -4.5783 2.00000
108 -4.5241 2.00000
109 -4.4729 2.00000
110 -4.4470 2.00000
111 -4.4205 2.00000
112 -4.3984 2.00000
113 -4.3719 2.00000
114 -4.2953 2.00000
115 -4.2812 2.00000
116 -4.2517 2.00000
117 -4.1869 2.00000
118 -4.1516 2.00000
119 -4.1429 2.00000
120 -4.0910 2.00000
121 -4.0672 2.00000
122 -3.9468 2.00000
123 -3.9099 2.00000
124 -3.8328 2.00000
125 -3.7997 2.00000
126 -3.7822 2.00000
127 -3.7620 2.00000
128 -3.7000 2.00000
129 -3.6832 2.00000
130 -3.5775 2.00000
131 -3.5488 2.00000
132 -3.5077 2.00000
133 -3.3133 2.00000
134 -3.2501 2.00000
135 -3.2358 2.00000
136 -3.2210 2.00000
137 -3.1446 2.00000
138 -3.1194 2.00000
139 -2.9806 2.00000
140 -2.9634 2.00000
141 -2.9480 2.00000
142 -2.9045 2.00000
143 -2.7911 2.00000
144 -2.7828 2.00000
145 -2.5542 2.00000
146 -2.4911 2.00000
147 -2.4126 2.00000
148 -2.3804 2.00000
149 -2.2755 2.00000
150 -2.2160 2.00000
151 -2.2051 2.00000
152 -2.1014 2.00000
153 -2.0938 2.00000
154 -2.0438 2.00000
155 -2.0239 2.00000
156 -1.9176 2.00000
157 -1.9123 2.00000
158 -1.8004 2.00000
159 -1.7769 2.00000
160 -1.7385 2.00000
161 -1.7082 2.00000
162 -1.5856 2.00000
163 -1.5778 2.00000
164 -0.6862 0.64340
165 0.4946 -0.00000
166 0.5072 -0.00000
167 0.9644 -0.00000
168 0.9729 -0.00000
169 1.6144 -0.00000
170 1.6731 -0.00000
171 1.7381 -0.00000
172 1.7406 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29758.04677-35426.93558 29298.64353 126.99017 25.13087 61.46080
Hartree 34183.85464-29098.42819 33240.73493 53.79069 26.67101 45.80184
E(xc) -1328.33606 -1329.79818 -1327.56840 0.33506 -0.10233 -0.08257
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Total -5.4855242 -16.7805870 -17.9451671 -1.8425602 -0.1263414 -0.8800721
in kB -4.1786375 -12.7827329 -13.6698602 -1.4035835 -0.0962414 -0.6704012
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.262E+02 0.627E+03 -.498E+02 -.500E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.651E+01 0.436E-03 -.764E-02 -.679E-03
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0.262E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.574E+02 0.238E+02 0.209E+02 0.644E+01 0.428E-03 -.744E-02 0.825E-03
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0.409E+02 -.859E+02 0.316E+02 -.460E+02 0.869E+02 -.361E+02 0.513E+01 -.975E+00 0.451E+01 0.381E-03 0.283E-02 0.953E-03
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0.412E+02 -.845E+02 -.283E+02 -.464E+02 0.855E+02 0.328E+02 0.511E+01 -.104E+01 -.440E+01 -.404E-03 0.311E-02 0.105E-02
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0.364E+02 -.817E+02 0.308E+02 -.416E+02 0.825E+02 -.353E+02 0.509E+01 -.841E+00 0.447E+01 0.378E-03 0.311E-02 0.107E-02
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.529E+01 0.825E+00 -.469E+01 0.225E-03 -.113E-02 0.144E-03
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.867E+00 0.471E+01 0.219E-03 -.129E-02 -.184E-03
0.351E+02 -.844E+02 -.339E+02 -.403E+02 0.854E+02 0.386E+02 0.510E+01 -.979E+00 -.458E+01 -.893E-03 0.306E-02 0.116E-02
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.844E+00 -.471E+01 0.218E-03 -.128E-02 0.209E-03
-.413E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.835E+00 0.466E+01 0.279E-03 -.112E-02 -.236E-03
0.367E+01 -.527E+02 0.618E-01 -.341E+01 0.443E+02 -.866E+00 -.294E+00 0.778E+01 0.848E+00 0.107E-02 -.759E-02 -.147E-02
0.527E+02 -.544E+03 -.959E+02 -.594E+02 0.558E+03 0.100E+03 0.666E+01 -.129E+02 -.381E+01 0.104E-01 0.566E-02 -.114E-01
-.216E+03 -.797E+03 -.755E+02 0.261E+03 0.813E+03 0.674E+02 -.448E+02 -.159E+02 0.794E+01 -.193E-01 0.134E-01 -.167E-01
0.895E+02 -.801E+03 0.356E+03 -.995E+02 0.815E+03 -.399E+03 0.993E+01 -.137E+02 0.435E+02 0.153E-01 0.136E-01 0.202E-01
0.486E+02 -.799E+03 -.333E+03 -.615E+02 0.816E+03 0.377E+03 0.128E+02 -.167E+02 -.437E+02 -.955E-02 0.135E-01 -.267E-01
0.192E+03 -.751E+03 -.142E+02 -.223E+03 0.761E+03 0.254E+02 0.314E+02 -.102E+02 -.113E+02 0.198E-01 0.175E-01 0.762E-02
0.265E+02 -.848E+03 -.459E+02 -.284E+02 0.898E+03 0.513E+02 0.190E+01 -.493E+02 -.529E+01 0.299E-02 -.286E-01 -.543E-02
-.222E+03 -.803E+03 0.264E+03 0.241E+03 0.814E+03 -.273E+03 -.187E+02 -.110E+02 0.887E+01 -.212E-01 0.436E-02 0.497E-01
-----------------------------------------------------------------------------------------------
-.821E+02 0.528E+02 0.392E+02 0.568E-13 -.193E-11 -.114E-12 0.822E+02 -.531E+02 -.391E+02 0.652E-02 0.323E+00 0.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50667 7.79181 0.67954 -0.000060 -0.000788 0.022691
6.51092 9.75650 4.81717 0.005919 -0.000481 -0.000518
0.75871 7.78496 2.08778 0.002222 0.002103 -0.014383
0.75859 9.71200 3.44129 0.006963 0.002061 0.004232
6.57493 13.72530 4.74343 -0.015442 -0.053186 -0.070394
0.79255 13.61717 3.32150 0.062466 0.096573 0.103566
6.49613 11.62248 0.71702 0.059386 -0.012166 0.005594
6.47882 5.81849 4.79185 -0.001386 -0.003827 -0.018429
0.76161 11.61491 2.08422 0.032753 0.004936 0.031810
0.72996 5.79959 3.40074 -0.000499 -0.003115 0.017070
2.59700 16.71868 5.63943 -0.135521 0.953920 -0.304326
6.51042 7.80017 6.12156 -0.001518 0.003586 0.019097
6.50902 9.73436 10.17871 -0.000688 -0.021795 -0.015540
0.76089 7.82551 7.52492 0.004056 0.004151 -0.025868
0.76686 9.81048 8.80990 0.007414 0.028762 0.007837
6.51935 13.60360 10.29299 0.023070 0.017922 -0.034286
0.77366 13.73438 8.92190 -0.009098 -0.439510 0.223366
6.52050 11.75744 6.07718 0.007237 -0.025404 0.052380
6.47902 5.79962 10.21529 -0.001613 -0.002322 -0.016002
0.76793 11.79575 7.49200 0.001564 0.104527 0.034404
0.73263 5.82715 8.83127 0.000491 -0.008124 0.021825
2.67529 7.79152 0.68061 0.001244 0.006398 0.019467
2.67978 9.74935 4.80730 -0.009943 0.084782 0.009380
4.59150 7.79610 2.08768 -0.001956 -0.011206 -0.018790
4.59977 9.72010 3.44647 -0.007598 -0.000698 0.001115
2.71087 13.71691 4.71012 0.058341 -0.068434 -0.132086
4.64893 13.67840 3.36590 -0.009885 -0.001156 0.026830
2.70317 11.62151 0.73620 -0.025589 -0.032986 0.011767
2.64559 5.81173 4.79005 0.002323 0.001274 -0.024766
4.61102 11.65426 2.13746 -0.005508 -0.026011 -0.031965
4.56263 5.80920 3.40200 0.002039 -0.005036 0.016420
2.67293 7.79412 6.11966 0.003500 0.034896 0.021728
2.68594 9.73758 10.18516 0.001466 -0.005706 -0.015485
4.59124 7.81051 7.51608 0.000767 -0.004205 -0.015625
4.59719 9.78785 8.80104 -0.006968 -0.011302 0.033794
2.68911 13.59720 10.31406 -0.049095 -0.001158 -0.013238
4.59385 13.67230 8.92211 -0.013013 0.281452 -0.115140
2.68836 11.75007 6.08730 -0.007112 0.167224 0.010982
2.64817 5.79951 10.21668 0.003180 -0.004476 -0.017153
4.60683 11.76920 7.49580 -0.022099 -0.029981 -0.049239
4.56313 5.81793 8.82933 -0.001041 -0.003528 0.019643
4.59724 16.72245 8.06625 -0.193831 -0.195904 0.031191
2.73934 15.10584 5.59291 0.211587 -0.930299 0.023625
0.86088 14.93250 2.27569 -0.005185 -0.034162 0.007127
2.56312 4.50839 5.85893 -0.003689 0.010121 -0.002729
0.64489 4.48908 2.34050 -0.002381 -0.000332 0.003884
2.78704 14.92126 0.50377 0.041052 -0.029206 -0.020103
0.93992 15.26070 8.41606 0.146149 0.547774 -0.353042
2.56216 4.49355 0.44497 -0.003251 0.002373 -0.005266
0.64775 4.54358 7.73907 -0.004554 0.002416 0.004181
6.61000 15.00459 5.78942 0.153574 0.090574 0.030970
4.70925 14.96979 2.29377 0.052911 -0.020291 0.018342
6.39291 4.51745 5.86317 -0.004869 -0.002604 -0.004435
4.47965 4.50014 2.33987 -0.004739 -0.000272 0.002123
6.60386 14.93765 0.47452 0.052844 -0.018810 -0.050219
4.56715 15.09051 8.06196 0.059682 -0.327289 0.181559
6.39443 4.49380 0.44357 -0.002226 0.003034 -0.005886
4.47793 4.52963 7.74309 -0.003259 -0.003822 0.001247
0.09729 15.03890 1.62473 -0.024127 -0.009412 -0.008081
7.15281 4.43611 6.51569 0.007075 -0.002068 0.005060
1.40347 4.40079 1.68890 0.006037 -0.002218 -0.006832
2.01745 15.03781 1.14848 -0.011869 0.021897 0.019348
0.58107 15.82412 7.69613 0.031902 -0.210157 0.150339
7.15271 4.40454 1.09567 0.004891 -0.002876 0.003141
1.41012 4.45053 7.09093 0.006352 -0.002734 -0.006919
7.26366 15.73748 5.71098 -0.171398 -0.029700 -0.105336
3.94250 15.05741 1.64033 -0.039634 0.005387 0.021321
3.32196 4.42401 6.51186 0.009827 0.000696 0.004964
5.23778 4.41019 1.68783 0.005510 -0.000216 -0.005190
5.84956 15.04429 1.13403 -0.098761 0.043552 0.069531
3.32087 4.40680 1.09674 0.004567 -0.002181 0.004641
5.23900 4.44326 7.09235 0.007907 -0.005589 -0.007519
3.36813 19.01887 7.06452 -0.030987 -0.599596 0.040245
3.45116 17.37413 6.97662 -0.095292 0.260541 0.286632
6.09007 17.19509 7.80506 0.076315 0.094105 -0.100738
2.23628 17.16249 4.13791 -0.052406 0.189405 0.045761
4.19121 17.23162 9.51687 -0.005644 0.029527 0.190785
1.02100 16.89173 6.22905 0.353467 -0.115046 -0.138136
3.33133 19.96568 7.16626 -0.042266 0.958451 0.077684
4.37167 17.53407 5.28565 -0.392047 -0.733034 -0.185033
-----------------------------------------------------------------------------------
total drift: 0.072549 0.008890 0.109064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1668527779 eV
energy without entropy= -445.1255841088 energy(sigma->0) = -445.15309655
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.923 0.165 1.793
6 0.709 0.924 0.152 1.785
7 0.726 0.941 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.605 0.908 0.466 1.980
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.724 0.918 0.060 1.701
16 0.713 0.924 0.152 1.789
17 0.705 0.921 0.183 1.808
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.913 0.168 1.784
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.924 0.153 1.789
37 0.705 0.910 0.162 1.777
38 0.725 0.914 0.055 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.628 0.962 0.496 2.085
43 1.236 2.983 0.005 4.224
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.238 2.965 0.009 4.212
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.941 0.010 4.195
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.142 0.006 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.008 0.001 0.148
74 1.025 2.038 0.008 3.071
75 1.474 3.752 0.006 5.232
76 1.474 3.751 0.006 5.231
77 1.475 3.749 0.006 5.230
78 1.471 3.746 0.004 5.221
79 1.470 3.756 0.007 5.234
80 1.493 3.628 0.003 5.124
--------------------------------------------------
tot 61.82 110.37 5.02 177.21
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 851.162
User time (sec): 849.134
System time (sec): 2.028
Elapsed time (sec): 851.230
Maximum memory used (kb): 1601160.
Average memory used (kb): N/A
Minor page faults: 187863
Major page faults: 0
Voluntary context switches: 8779