./iterations/neb0_image04_iter16_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 11:36:53
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.857 0.542 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 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 0.338 0.658 0.523- 76 1.57 78 1.64 43 1.67 74 1.71
12 0.849 0.308 0.564- 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 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.099 0.541 0.824- 48 1.65 16 2.35 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 23 2.36 24 2.36 2 2.36
26 0.353 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 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 0.601 0.459 0.196- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.660 0.742- 77 1.60 75 1.60 56 1.65 74 1.71
43 0.353 0.593 0.521- 26 1.65 11 1.67
44 0.112 0.589 0.211- 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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.598 0.757- 63 1.00 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.042 0.626 0.725- 48 1.00
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.524- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.446 0.740 0.646- 79 1.16
74 0.463 0.687 0.636- 42 1.71 11 1.71
75 0.803 0.675 0.721- 42 1.60
76 0.355 0.680 0.388- 11 1.57
77 0.553 0.681 0.877- 42 1.60
78 0.133 0.668 0.558- 11 1.64
79 0.427 0.785 0.667- 73 1.16
80 0.575 0.746 0.517-
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)
0.848439430 0.307170790 0.062903830
0.848899170 0.385151840 0.444647820
0.098327920 0.307052090 0.192981180
0.098583420 0.383186690 0.317776250
0.856564400 0.541555790 0.436413990
0.103138870 0.537344370 0.306895530
0.848075120 0.458428260 0.065774540
0.844848230 0.229330770 0.442126960
0.099153740 0.458325200 0.192653650
0.094772330 0.228611450 0.313974010
0.338162450 0.658385680 0.523443400
0.848695770 0.307716160 0.564474570
0.849167630 0.383754430 0.939085710
0.098559510 0.308256740 0.693955300
0.099582840 0.386435530 0.812344230
0.849398690 0.536913620 0.950043740
0.098616540 0.540554180 0.824259430
0.850316250 0.464027890 0.561795320
0.844905420 0.228551560 0.942692940
0.099422590 0.464545710 0.691750290
0.094942840 0.229498900 0.814900110
0.348346910 0.307157670 0.062995630
0.349154290 0.384727370 0.444055120
0.598420590 0.307214110 0.192882440
0.599321980 0.383386960 0.317701290
0.353154330 0.539360820 0.433605160
0.606105770 0.538884620 0.309206850
0.351023240 0.458312050 0.066922910
0.344838800 0.229092730 0.442017960
0.600520460 0.459298770 0.195544840
0.594877820 0.228727720 0.313920000
0.348294360 0.307451400 0.564413730
0.349664590 0.383782880 0.939463050
0.598473130 0.307918360 0.693471230
0.599349450 0.385843040 0.812180430
0.350165590 0.536715820 0.951314510
0.598166470 0.540096140 0.822738280
0.350100120 0.463157560 0.562674750
0.344864760 0.228543160 0.942795900
0.600311800 0.464194500 0.691930500
0.594833460 0.229313660 0.814888280
0.602642000 0.660060160 0.741857480
0.352848330 0.592677020 0.521093760
0.112131980 0.589484310 0.211335480
0.333892150 0.177852290 0.541122860
0.083670970 0.176976600 0.215966400
0.361838090 0.588855620 0.046219330
0.123099200 0.598484430 0.757292000
0.333770690 0.177026810 0.041119970
0.083975760 0.178727420 0.714505220
0.853347590 0.594151940 0.526333160
0.614790700 0.589772350 0.210205060
0.833784240 0.178163870 0.541446020
0.583980200 0.177114740 0.215847580
0.862307670 0.589430020 0.043959350
0.592741420 0.595171370 0.742674690
0.833924690 0.177050080 0.041056990
0.583808190 0.178466310 0.714701510
0.012307140 0.593610800 0.151126470
0.932996820 0.174809410 0.601593010
0.182659640 0.173395380 0.155875820
0.262070820 0.593582990 0.106339380
0.041577560 0.625905020 0.724981480
0.932830960 0.173512780 0.101259810
0.183370180 0.175121640 0.654594260
0.945234550 0.621251740 0.524326040
0.513559390 0.593939860 0.150852600
0.432963910 0.174467020 0.601337670
0.682894120 0.173536780 0.155676380
0.762634230 0.593600120 0.104853100
0.432790240 0.173481420 0.101209760
0.683134430 0.175016880 0.654672010
0.446003080 0.740298500 0.646420260
0.463086780 0.687090610 0.636284300
0.803344040 0.675380630 0.720969890
0.355150630 0.679520170 0.387595140
0.553067620 0.680679800 0.876607300
0.132569600 0.667969290 0.557969690
0.427436790 0.784936080 0.666543750
0.575245220 0.745885110 0.516810710
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)
0.84843943 0.30717079 0.06290383
0.84889917 0.38515184 0.44464782
0.09832792 0.30705209 0.19298118
0.09858342 0.38318669 0.31777625
0.85656440 0.54155579 0.43641399
0.10313887 0.53734437 0.30689553
0.84807512 0.45842826 0.06577454
0.84484823 0.22933077 0.44212696
0.09915374 0.45832520 0.19265365
0.09477233 0.22861145 0.31397401
0.33816245 0.65838568 0.52344340
0.84869577 0.30771616 0.56447457
0.84916763 0.38375443 0.93908571
0.09855951 0.30825674 0.69395530
0.09958284 0.38643553 0.81234423
0.84939869 0.53691362 0.95004374
0.09861654 0.54055418 0.82425943
0.85031625 0.46402789 0.56179532
0.84490542 0.22855156 0.94269294
0.09942259 0.46454571 0.69175029
0.09494284 0.22949890 0.81490011
0.34834691 0.30715767 0.06299563
0.34915429 0.38472737 0.44405512
0.59842059 0.30721411 0.19288244
0.59932198 0.38338696 0.31770129
0.35315433 0.53936082 0.43360516
0.60610577 0.53888462 0.30920685
0.35102324 0.45831205 0.06692291
0.34483880 0.22909273 0.44201796
0.60052046 0.45929877 0.19554484
0.59487782 0.22872772 0.31392000
0.34829436 0.30745140 0.56441373
0.34966459 0.38378288 0.93946305
0.59847313 0.30791836 0.69347123
0.59934945 0.38584304 0.81218043
0.35016559 0.53671582 0.95131451
0.59816647 0.54009614 0.82273828
0.35010012 0.46315756 0.56267475
0.34486476 0.22854316 0.94279590
0.60031180 0.46419450 0.69193050
0.59483346 0.22931366 0.81488828
0.60264200 0.66006016 0.74185748
0.35284833 0.59267702 0.52109376
0.11213198 0.58948431 0.21133548
0.33389215 0.17785229 0.54112286
0.08367097 0.17697660 0.21596640
0.36183809 0.58885562 0.04621933
0.12309920 0.59848443 0.75729200
0.33377069 0.17702681 0.04111997
0.08397576 0.17872742 0.71450522
0.85334759 0.59415194 0.52633316
0.61479070 0.58977235 0.21020506
0.83378424 0.17816387 0.54144602
0.58398020 0.17711474 0.21584758
0.86230767 0.58943002 0.04395935
0.59274142 0.59517137 0.74267469
0.83392469 0.17705008 0.04105699
0.58380819 0.17846631 0.71470151
0.01230714 0.59361080 0.15112647
0.93299682 0.17480941 0.60159301
0.18265964 0.17339538 0.15587582
0.26207082 0.59358299 0.10633938
0.04157756 0.62590502 0.72498148
0.93283096 0.17351278 0.10125981
0.18337018 0.17512164 0.65459426
0.94523455 0.62125174 0.52432604
0.51355939 0.59393986 0.15085260
0.43296391 0.17446702 0.60133767
0.68289412 0.17353678 0.15567638
0.76263423 0.59360012 0.10485310
0.43279024 0.17348142 0.10120976
0.68313443 0.17501688 0.65467201
0.44600308 0.74029850 0.64642026
0.46308678 0.68709061 0.63628430
0.80334404 0.67538063 0.72096989
0.35515063 0.67952017 0.38759514
0.55306762 0.68067980 0.87660730
0.13256960 0.66796929 0.55796969
0.42743679 0.78493608 0.66654375
0.57524522 0.74588511 0.51681071
position of ions in cartesian coordinates (Angst):
6.50167620 7.77946886 0.68170516
6.50519923 9.75443253 4.81876403
0.75349668 7.77646264 2.09138722
0.75545461 9.70466275 3.44382384
6.56393865 13.71555025 4.72953188
0.79036347 13.60889098 3.32590665
6.49888445 11.61024580 0.71281579
6.47415647 5.80807695 4.79144482
0.75982502 11.60763568 2.08783769
0.72624984 5.78985930 3.40261798
2.59137267 16.67440741 5.67269222
6.50364056 7.79328101 6.11735768
6.50725647 9.71904145 10.17711600
0.75527138 7.80697185 7.52057401
0.76311326 9.78694352 8.80358563
6.50902710 13.59798172 10.29587102
0.75570841 13.69018327 8.93271375
6.51605846 11.75206315 6.08832195
6.47459472 5.78834252 10.21620849
0.76188525 11.76517756 7.49667775
0.72755648 5.81233504 8.83128437
2.66941721 7.77913658 0.68270002
2.67560424 9.74368232 4.81234079
4.58575682 7.78056599 2.09031715
4.59266426 9.70973483 3.44301148
2.70625695 13.65996000 4.69909186
4.64464913 13.64789966 3.35095503
2.68992619 11.60730264 0.72526098
2.64253421 5.80204830 4.79026356
4.60184834 11.63229251 2.11917027
4.55860822 5.79280398 3.40203266
2.66901451 7.78657565 6.11669834
2.67951472 9.71976198 10.18120533
4.58615944 7.79840197 7.51532802
4.59287477 9.77193800 8.80181049
2.68335393 13.59297220 10.30964269
4.58380948 13.67858286 8.91622865
2.68285223 11.73002100 6.09785256
2.64273314 5.78812978 10.21732430
4.60024935 11.75628275 7.49863073
4.55826829 5.80764362 8.83115616
4.61810591 16.71681562 8.03970239
2.70391204 15.01025674 5.64722856
0.85927858 14.92939753 2.29029754
2.55864893 4.50432267 5.86428913
0.64117901 4.48214477 2.34048403
2.77280147 14.91347520 0.50089090
0.94332148 15.15733637 8.20697030
2.55771817 4.48341640 0.44562781
0.64351465 4.52648638 7.74327884
6.53928792 15.04761086 5.70400930
4.71120261 14.93669249 2.27804689
6.38937201 4.51221380 5.86779129
4.47509867 4.48564333 2.33919634
6.60794991 14.92802257 0.47639891
4.54223678 15.07342915 8.04855871
6.39044829 4.48400574 0.44494528
4.47378054 4.51987346 7.74540609
0.09431084 15.03390584 1.63779685
7.14964793 4.42725808 6.51961986
1.39973909 4.39144607 1.68926679
2.00827490 15.03320152 1.15242751
0.31861300 15.85179572 7.85681279
7.14837693 4.39441937 1.09737889
1.40518403 4.43516568 7.09400819
7.24342688 15.73394582 5.68225762
3.93545696 15.04223968 1.63482885
3.31784574 4.41858664 6.51685268
5.23308593 4.39502720 1.68710541
5.84414237 15.03363536 1.13632031
3.31651489 4.39362514 1.09683648
5.23492745 4.43251251 7.09485079
3.41776620 18.74894787 7.00542443
3.54868030 17.40139421 6.89557839
6.15610571 17.10482491 7.81333815
2.72155479 17.20966373 4.20046931
4.23821248 17.23903275 9.50002123
1.01589410 16.91712383 6.04686260
3.27549087 19.87944815 7.22350792
4.40816165 18.89043547 5.60081204
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2359
Maximum index for augmentation-charges 4210 (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 : 1704
total energy-change (2. order) : 0.2088761E+04 (-0.1160670E+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 = 22702.43557693
-Hartree energ DENC = -36888.97308884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57389255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02236124
eigenvalues EBANDS = -534.38519087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.76090390 eV
energy without entropy = 2088.73854266 energy(sigma->0) = 2088.75345016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229052E+04 (-0.2137309E+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 = 22702.43557693
-Hartree energ DENC = -36888.97308884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57389255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00369718
eigenvalues EBANDS = -2763.41133861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.29130226 eV
energy without entropy = -140.28760508 energy(sigma->0) = -140.29006986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3249071E+03 (-0.3213998E+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 = 22702.43557693
-Hartree energ DENC = -36888.97308884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57389255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03198449
eigenvalues EBANDS = -3088.29017558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.19842654 eV
energy without entropy = -465.16644205 energy(sigma->0) = -465.18776504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1227679E+02 (-0.1222916E+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 = 22702.43557693
-Hartree energ DENC = -36888.97308884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57389255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03168645
eigenvalues EBANDS = -3100.56726640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.47521932 eV
energy without entropy = -477.44353287 energy(sigma->0) = -477.46465717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4750778E+00 (-0.4748400E+00)
number of electron 326.0000007 magnetization
augmentation part 12.2462595 magnetization
Broyden mixing:
rms(total) = 0.42833E+01 rms(broyden)= 0.42801E+01
rms(prec ) = 0.44806E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -36888.97308884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57389255
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03175193
eigenvalues EBANDS = -3101.04227875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.95029716 eV
energy without entropy = -477.91854522 energy(sigma->0) = -477.93971318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3023102E+02 (-0.1464401E+02)
number of electron 325.9999922 magnetization
augmentation part 8.4382751 magnetization
Broyden mixing:
rms(total) = 0.36452E+01 rms(broyden)= 0.36424E+01
rms(prec ) = 0.39038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
0.6183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37282.94453286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23227792
PAW double counting = 19900.34642756 -19231.60708268
entropy T*S EENTRO = -0.00722836
eigenvalues EBANDS = -2697.05659096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.71927825 eV
energy without entropy = -447.71204989 energy(sigma->0) = -447.71686879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5158447E+01 (-0.1493022E+02)
number of electron 326.0000033 magnetization
augmentation part 9.4494515 magnetization
Broyden mixing:
rms(total) = 0.20246E+01 rms(broyden)= 0.20211E+01
rms(prec ) = 0.21433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
1.1651 0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37310.24288699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15512110
PAW double counting = 24191.29324972 -23521.17061607
entropy T*S EENTRO = -0.02682960
eigenvalues EBANDS = -2676.20321411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.87772482 eV
energy without entropy = -452.85089521 energy(sigma->0) = -452.86878162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6243181E+01 (-0.8731132E+00)
number of electron 326.0000031 magnetization
augmentation part 9.5121449 magnetization
Broyden mixing:
rms(total) = 0.12610E+01 rms(broyden)= 0.12607E+01
rms(prec ) = 0.13719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
0.4836 0.9596 2.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37350.84913946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49065566
PAW double counting = 29327.52094143 -28658.08250561
entropy T*S EENTRO = 0.00963361
eigenvalues EBANDS = -2633.04158084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.63454408 eV
energy without entropy = -446.64417768 energy(sigma->0) = -446.63775528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4539113E+00 (-0.3038951E+01)
number of electron 325.9999929 magnetization
augmentation part 8.2176113 magnetization
Broyden mixing:
rms(total) = 0.20306E+01 rms(broyden)= 0.20238E+01
rms(prec ) = 0.22574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
1.9987 1.0283 0.3838 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37372.17623901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53160089
PAW double counting = 35145.39086540 -34477.09063326
entropy T*S EENTRO = 0.04277139
eigenvalues EBANDS = -2617.10427193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.08845539 eV
energy without entropy = -447.13122678 energy(sigma->0) = -447.10271252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2483640E+01 (-0.1839823E+01)
number of electron 325.9999986 magnetization
augmentation part 8.9972320 magnetization
Broyden mixing:
rms(total) = 0.88811E+00 rms(broyden)= 0.88116E+00
rms(prec ) = 0.94515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
1.9947 1.0267 0.4301 0.2558 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37377.23200959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.65303594
PAW double counting = 34909.50582905 -34240.62113053
entropy T*S EENTRO = 0.01531276
eigenvalues EBANDS = -2609.24330422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60481545 eV
energy without entropy = -444.62012822 energy(sigma->0) = -444.60991971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3316006E+00 (-0.6643296E-01)
number of electron 325.9999982 magnetization
augmentation part 9.0483010 magnetization
Broyden mixing:
rms(total) = 0.85386E+00 rms(broyden)= 0.85333E+00
rms(prec ) = 0.90839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
1.9955 0.9999 0.3711 0.3711 0.3818 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37377.37763278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71900017
PAW double counting = 34904.97033391 -34236.07830736
entropy T*S EENTRO = 0.04193121
eigenvalues EBANDS = -2608.86599116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27321488 eV
energy without entropy = -444.31514609 energy(sigma->0) = -444.28719195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2489126E+00 (-0.2107551E-01)
number of electron 325.9999984 magnetization
augmentation part 9.0394899 magnetization
Broyden mixing:
rms(total) = 0.63823E+00 rms(broyden)= 0.63779E+00
rms(prec ) = 0.68686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7856
1.9862 0.9618 0.6955 0.6955 0.4738 0.3433 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37380.25413052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96016959
PAW double counting = 34844.49613086 -34175.62482864
entropy T*S EENTRO = -0.01967410
eigenvalues EBANDS = -2605.89942056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02430224 eV
energy without entropy = -444.00462814 energy(sigma->0) = -444.01774420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1645477E-01 (-0.4904691E+00)
number of electron 325.9999971 magnetization
augmentation part 8.8364683 magnetization
Broyden mixing:
rms(total) = 0.11414E+01 rms(broyden)= 0.11299E+01
rms(prec ) = 0.12068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
1.9844 0.9198 0.6198 0.6198 0.5044 0.3515 0.3515 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37384.61113350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43298879
PAW double counting = 34708.92356627 -34039.99073506
entropy T*S EENTRO = -0.02036240
eigenvalues EBANDS = -2602.09253224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04075701 eV
energy without entropy = -444.02039461 energy(sigma->0) = -444.03396954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4176863E+00 (-0.2913241E+00)
number of electron 325.9999986 magnetization
augmentation part 9.0070365 magnetization
Broyden mixing:
rms(total) = 0.41122E+00 rms(broyden)= 0.39933E+00
rms(prec ) = 0.42523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7841
1.7231 1.7231 0.8211 0.8211 0.4874 0.4874 0.3710 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37385.82063837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50037307
PAW double counting = 34717.84600898 -34048.82181780
entropy T*S EENTRO = -0.08746298
eigenvalues EBANDS = -2600.55698479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.62307076 eV
energy without entropy = -443.53560778 energy(sigma->0) = -443.59391643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4849521E+00 (-0.3820805E+00)
number of electron 325.9999973 magnetization
augmentation part 8.8615126 magnetization
Broyden mixing:
rms(total) = 0.11320E+01 rms(broyden)= 0.11259E+01
rms(prec ) = 0.11977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
1.7809 1.7771 1.5035 0.6755 0.6755 0.5290 0.5290 0.3346 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37385.63670069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84892915
PAW double counting = 34490.78218712 -33821.47694893
entropy T*S EENTRO = 0.00997969
eigenvalues EBANDS = -2601.95292037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10802289 eV
energy without entropy = -444.11800258 energy(sigma->0) = -444.11134945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2952719E+00 (-0.3215462E+00)
number of electron 326.0000016 magnetization
augmentation part 9.3870883 magnetization
Broyden mixing:
rms(total) = 0.67577E+00 rms(broyden)= 0.66825E+00
rms(prec ) = 0.76108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8008
2.1452 1.3482 1.3482 0.8665 0.8665 0.4693 0.4693 0.3323 0.3323 0.3333
0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37388.34725127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94530647
PAW double counting = 34448.72259490 -33779.22868786
entropy T*S EENTRO = -0.01691836
eigenvalues EBANDS = -2599.20524602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.81275100 eV
energy without entropy = -443.79583264 energy(sigma->0) = -443.80711154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1609806E+00 (-0.2519274E-01)
number of electron 326.0000000 magnetization
augmentation part 9.2383228 magnetization
Broyden mixing:
rms(total) = 0.43597E+00 rms(broyden)= 0.43553E+00
rms(prec ) = 0.47671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8061
2.2690 1.1556 1.1556 1.0676 1.0676 0.6730 0.3416 0.3416 0.4697 0.4013
0.4013 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37386.08867256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83680014
PAW double counting = 34584.35647027 -33914.85972183
entropy T*S EENTRO = -0.07638649
eigenvalues EBANDS = -2601.13771102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65177036 eV
energy without entropy = -443.57538387 energy(sigma->0) = -443.62630820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.9925652E-01 (-0.2487214E+00)
number of electron 325.9999994 magnetization
augmentation part 9.1910854 magnetization
Broyden mixing:
rms(total) = 0.44345E+00 rms(broyden)= 0.43383E+00
rms(prec ) = 0.45770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8021
2.4139 1.6266 0.8235 0.8235 1.0093 0.7275 0.7275 0.3397 0.3397 0.4633
0.3994 0.3994 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37385.64722651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75890797
PAW double counting = 34798.15828389 -34128.63953503
entropy T*S EENTRO = 0.00117190
eigenvalues EBANDS = -2601.70008024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75102688 eV
energy without entropy = -443.75219878 energy(sigma->0) = -443.75141751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1079015E+00 (-0.9705220E-02)
number of electron 325.9999998 magnetization
augmentation part 9.2273993 magnetization
Broyden mixing:
rms(total) = 0.22997E+00 rms(broyden)= 0.22986E+00
rms(prec ) = 0.24560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
2.4504 1.7834 0.9856 0.9856 0.9242 0.9242 0.7713 0.5210 0.5210 0.3382
0.3382 0.3318 0.3686 0.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37386.19194113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89930128
PAW double counting = 34694.86046675 -34025.31189023
entropy T*S EENTRO = -0.05303315
eigenvalues EBANDS = -2601.16348006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.64312540 eV
energy without entropy = -443.59009225 energy(sigma->0) = -443.62544768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4928551E-01 (-0.7791101E-01)
number of electron 325.9999991 magnetization
augmentation part 9.1105983 magnetization
Broyden mixing:
rms(total) = 0.44460E+00 rms(broyden)= 0.43715E+00
rms(prec ) = 0.46023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
2.4893 1.5928 1.5928 0.8057 0.8057 0.9250 0.9250 0.5866 0.5866 0.3376
0.3376 0.4762 0.3337 0.3710 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37387.46505091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06432115
PAW double counting = 34672.51314785 -34002.98903239
entropy T*S EENTRO = -0.08362215
eigenvalues EBANDS = -2600.04962561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.69241091 eV
energy without entropy = -443.60878876 energy(sigma->0) = -443.66453686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4639028E-01 (-0.1160163E+00)
number of electron 326.0000000 magnetization
augmentation part 9.2286016 magnetization
Broyden mixing:
rms(total) = 0.27504E+00 rms(broyden)= 0.26613E+00
rms(prec ) = 0.28513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8406
2.5197 1.7043 1.3920 1.3920 0.8446 0.8446 0.7193 0.7193 0.5302 0.5302
0.3376 0.3376 0.5024 0.3342 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37387.35402740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99541430
PAW double counting = 34754.45661861 -34084.90184220
entropy T*S EENTRO = -0.03955944
eigenvalues EBANDS = -2600.12007563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.64602063 eV
energy without entropy = -443.60646119 energy(sigma->0) = -443.63283415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1046799E-01 (-0.3139466E-02)
number of electron 325.9999996 magnetization
augmentation part 9.1806984 magnetization
Broyden mixing:
rms(total) = 0.16848E+00 rms(broyden)= 0.16838E+00
rms(prec ) = 0.17883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8534
2.3693 2.0753 1.4387 1.4387 0.8636 0.8636 0.7451 0.7094 0.7094 0.3375
0.3375 0.5255 0.5255 0.4932 0.3710 0.3710 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37386.72716695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00411205
PAW double counting = 34744.15858214 -34074.59855194
entropy T*S EENTRO = -0.05556894
eigenvalues EBANDS = -2600.75534612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65648862 eV
energy without entropy = -443.60091968 energy(sigma->0) = -443.63796564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.8939186E-02 (-0.8339805E-03)
number of electron 325.9999994 magnetization
augmentation part 9.1619575 magnetization
Broyden mixing:
rms(total) = 0.68194E-01 rms(broyden)= 0.67090E-01
rms(prec ) = 0.71782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8687
2.2464 2.2464 1.4625 1.4625 0.8794 0.8794 0.8648 0.8648 0.7000 0.7000
0.5394 0.5394 0.3375 0.3375 0.4997 0.3713 0.3713 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37385.97691383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99564636
PAW double counting = 34719.79045624 -34050.22575557
entropy T*S EENTRO = -0.07050706
eigenvalues EBANDS = -2601.47792671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.64754944 eV
energy without entropy = -443.57704237 energy(sigma->0) = -443.62404708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1474803E-01 (-0.6439683E-03)
number of electron 325.9999996 magnetization
augmentation part 9.1870057 magnetization
Broyden mixing:
rms(total) = 0.99967E-01 rms(broyden)= 0.99926E-01
rms(prec ) = 0.10747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
2.4335 2.4335 1.5213 1.3427 1.3427 1.0992 1.0992 0.8744 0.8744 0.6220
0.6220 0.5308 0.5308 0.3375 0.3375 0.4969 0.3711 0.3711 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37385.34251762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96080288
PAW double counting = 34692.31792839 -34022.73789364
entropy T*S EENTRO = -0.06813782
eigenvalues EBANDS = -2602.10993078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66229746 eV
energy without entropy = -443.59415964 energy(sigma->0) = -443.63958486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6067225E-03 (-0.2402493E-03)
number of electron 325.9999995 magnetization
augmentation part 9.1781811 magnetization
Broyden mixing:
rms(total) = 0.10969E+00 rms(broyden)= 0.10966E+00
rms(prec ) = 0.11634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
3.0337 2.5370 2.1488 1.3210 1.3210 0.8706 0.8706 0.9081 0.8457 0.8457
0.6264 0.6264 0.3375 0.3375 0.5313 0.5313 0.4955 0.3711 0.3711 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37384.68850269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96570796
PAW double counting = 34691.97419186 -34022.39475254
entropy T*S EENTRO = -0.06439140
eigenvalues EBANDS = -2602.77260852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66290419 eV
energy without entropy = -443.59851279 energy(sigma->0) = -443.64144039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2019148E-02 (-0.1050449E-02)
number of electron 325.9999993 magnetization
augmentation part 9.1520961 magnetization
Broyden mixing:
rms(total) = 0.21278E-01 rms(broyden)= 0.15610E-01
rms(prec ) = 0.17509E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
3.3205 2.5076 2.1837 1.3868 1.3868 0.8723 0.8723 0.9261 0.9261 0.8138
0.8138 0.6280 0.6280 0.3375 0.3375 0.5325 0.5325 0.4956 0.3711 0.3711
0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37384.19457851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98606432
PAW double counting = 34687.01413992 -34017.43934595
entropy T*S EENTRO = -0.07729412
eigenvalues EBANDS = -2603.26732183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66088504 eV
energy without entropy = -443.58359092 energy(sigma->0) = -443.63512033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1038612E-01 (-0.1297985E-03)
number of electron 325.9999993 magnetization
augmentation part 9.1570509 magnetization
Broyden mixing:
rms(total) = 0.16126E-01 rms(broyden)= 0.15796E-01
rms(prec ) = 0.16746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
3.9265 2.4556 2.4556 1.4993 1.4993 1.1085 0.8752 0.8752 0.8358 0.8358
0.8310 0.8310 0.6373 0.6373 0.3375 0.3375 0.5325 0.5325 0.4958 0.3711
0.3711 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37384.01286731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98102152
PAW double counting = 34683.97479106 -34014.40209701
entropy T*S EENTRO = -0.07832763
eigenvalues EBANDS = -2603.45124293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67127116 eV
energy without entropy = -443.59294353 energy(sigma->0) = -443.64516195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.8286435E-03 (-0.2575981E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1558937 magnetization
Broyden mixing:
rms(total) = 0.73520E-02 rms(broyden)= 0.73244E-02
rms(prec ) = 0.81796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
5.0630 2.4008 2.4008 1.6638 1.3374 1.3374 0.8713 0.8713 1.1044 0.9849
0.9849 0.8116 0.8116 0.3375 0.3375 0.6340 0.6340 0.5328 0.5328 0.4957
0.3711 0.3711 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37383.75117687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97853055
PAW double counting = 34686.81682399 -34017.24802715
entropy T*S EENTRO = -0.07716650
eigenvalues EBANDS = -2603.70853495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67209980 eV
energy without entropy = -443.59493330 energy(sigma->0) = -443.64637764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.6109832E-03 (-0.3635797E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1538714 magnetization
Broyden mixing:
rms(total) = 0.30789E-01 rms(broyden)= 0.30618E-01
rms(prec ) = 0.32439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
5.7223 2.6311 2.3413 2.3413 1.3620 1.3620 0.8730 0.8730 1.0068 1.0068
0.8938 0.8938 0.8365 0.8365 0.3375 0.3375 0.6373 0.6373 0.5328 0.5328
0.4958 0.3711 0.3711 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37383.62729172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98026934
PAW double counting = 34683.67471840 -34014.10842140
entropy T*S EENTRO = -0.07994524
eigenvalues EBANDS = -2603.82949131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67271079 eV
energy without entropy = -443.59276555 energy(sigma->0) = -443.64606237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.7417457E-03 (-0.3522029E-04)
number of electron 325.9999993 magnetization
augmentation part 9.1585080 magnetization
Broyden mixing:
rms(total) = 0.10106E-01 rms(broyden)= 0.99045E-02
rms(prec ) = 0.10498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
5.9053 2.4636 2.3284 2.3284 1.3436 1.3436 0.8729 0.8729 1.0860 1.0860
1.0381 1.0381 0.8015 0.8015 0.3375 0.3375 0.7372 0.6373 0.6373 0.5329
0.5329 0.4958 0.3342 0.3711 0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37383.65943004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98029504
PAW double counting = 34684.24601850 -34014.68086215
entropy T*S EENTRO = -0.07841179
eigenvalues EBANDS = -2603.79702974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67196904 eV
energy without entropy = -443.59355725 energy(sigma->0) = -443.64583178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.6317753E-03 (-0.1102073E-04)
number of electron 325.9999994 magnetization
augmentation part 9.1600544 magnetization
Broyden mixing:
rms(total) = 0.36027E-02 rms(broyden)= 0.31394E-02
rms(prec ) = 0.35039E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
6.0968 2.5041 2.5041 2.4721 1.6892 1.6892 1.3199 1.3199 0.8726 0.8726
0.9587 0.9587 0.7839 0.7839 0.7947 0.7947 0.3375 0.3375 0.6383 0.6383
0.5329 0.5329 0.4958 0.3342 0.3711 0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37383.66997170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98030079
PAW double counting = 34686.10773858 -34016.54289147
entropy T*S EENTRO = -0.07741265
eigenvalues EBANDS = -2603.78781552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67260082 eV
energy without entropy = -443.59518817 energy(sigma->0) = -443.64679660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2485654E-03 (-0.3292160E-05)
number of electron 325.9999993 magnetization
augmentation part 9.1589617 magnetization
Broyden mixing:
rms(total) = 0.34498E-02 rms(broyden)= 0.34080E-02
rms(prec ) = 0.36264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
6.5014 2.7354 2.7354 2.1036 1.8192 1.8192 1.2661 1.2661 0.8726 0.8726
0.9681 0.9681 0.8979 0.8979 0.7979 0.7979 0.3375 0.3375 0.7332 0.6363
0.6363 0.5329 0.5329 0.4958 0.3342 0.3711 0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37383.65199945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98058118
PAW double counting = 34687.75770131 -34018.19305396
entropy T*S EENTRO = -0.07713500
eigenvalues EBANDS = -2603.80639460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67284938 eV
energy without entropy = -443.59571439 energy(sigma->0) = -443.64713772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4534451E-04 (-0.8228114E-06)
number of electron 325.9999993 magnetization
augmentation part 9.1595476 magnetization
Broyden mixing:
rms(total) = 0.56015E-02 rms(broyden)= 0.55880E-02
rms(prec ) = 0.59352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
6.8635 2.4785 2.4785 2.3712 2.3712 1.3627 1.3627 1.2676 1.2676 1.3334
0.8726 0.8726 0.9495 0.9495 0.7887 0.7887 0.3375 0.3375 0.7678 0.7678
0.5329 0.5329 0.6374 0.6374 0.3711 0.3711 0.4958 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37383.62352877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97992808
PAW double counting = 34688.08526598 -34018.52038856
entropy T*S EENTRO = -0.07693386
eigenvalues EBANDS = -2603.83468873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67289473 eV
energy without entropy = -443.59596086 energy(sigma->0) = -443.64725010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.7876082E-05 (-0.5244482E-06)
number of electron 325.9999993 magnetization
augmentation part 9.1595476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.43557693
-Hartree energ DENC = -37383.58399642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97925359
PAW double counting = 34687.71031062 -34018.14503539
entropy T*S EENTRO = -0.07707181
eigenvalues EBANDS = -2603.87379859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67288685 eV
energy without entropy = -443.59581504 energy(sigma->0) = -443.64719625
--------------------------------------------------------------------------------------------------------
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 -89.8482 2 -89.8776 3 -89.8477 4 -89.8555 5 -89.9943
6 -89.9916 7 -89.7189 8 -90.1892 9 -89.7275 10 -90.1815
11 -90.7029 12 -89.8220 13 -89.8612 14 -89.8300 15 -89.9058
16 -89.9780 17 -89.9889 18 -89.8301 19 -90.1765 20 -89.8338
21 -90.1846 22 -89.8462 23 -89.8885 24 -89.8477 25 -89.8440
26 -90.0788 27 -89.9930 28 -89.6956 29 -90.1906 30 -89.7134
31 -90.1836 32 -89.8245 33 -89.8625 34 -89.8290 35 -89.9041
36 -89.9467 37 -90.1210 38 -89.8569 39 -90.1757 40 -89.8735
41 -90.1873 42 -90.5519 43 -76.6087 44 -76.8232 45 -76.9627
46 -76.9671 47 -76.7269 48 -76.4097 49 -76.9658 50 -76.9644
51 -76.5283 52 -76.7918 53 -76.9593 54 -76.9662 55 -76.7778
56 -76.6944 57 -76.9670 58 -76.9611 59 -40.0139 60 -40.2702
61 -40.3034 62 -39.9194 63 -40.1276 64 -40.2997 65 -40.2733
66 -40.3220 67 -39.9264 68 -40.2781 69 -40.3000 70 -39.9131
71 -40.3014 72 -40.2696 73 -36.3933 74 -68.6524 75 -80.8548
76 -80.7785 77 -80.5464 78 -80.9952 79 -77.5833 80 -78.0829
E-fermi : -0.8879 XC(G=0): -5.5427 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3246 2.00000
2 -25.1613 2.00000
3 -24.7995 2.00000
4 -24.5839 2.00000
5 -21.7065 2.00000
6 -21.6634 2.00000
7 -21.5967 2.00000
8 -21.4439 2.00000
9 -21.1760 2.00000
10 -21.1754 2.00000
11 -21.1721 2.00000
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14 -20.9788 2.00000
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16 -20.7359 2.00000
17 -20.7235 2.00000
18 -20.6748 2.00000
19 -20.6126 2.00000
20 -20.5799 2.00000
21 -20.5243 2.00000
22 -20.4298 2.00000
23 -15.6427 2.00000
24 -12.3660 2.00000
25 -11.6835 2.00000
26 -11.3674 2.00000
27 -11.2919 2.00000
28 -10.9476 2.00000
29 -10.9291 2.00000
30 -10.7360 2.00000
31 -10.6171 2.00000
32 -10.4380 2.00000
33 -10.4240 2.00000
34 -10.3149 2.00000
35 -10.3053 2.00000
36 -10.2098 2.00000
37 -10.1959 2.00000
38 -10.0868 2.00000
39 -10.0511 2.00000
40 -10.0436 2.00000
41 -9.7231 2.00000
42 -9.6787 2.00000
43 -9.6436 2.00000
44 -9.6229 2.00000
45 -9.4958 2.00000
46 -9.3805 2.00000
47 -9.3156 2.00000
48 -9.1573 2.00000
49 -9.0804 2.00000
50 -8.8800 2.00000
51 -8.8534 2.00000
52 -8.7156 2.00000
53 -8.6773 2.00000
54 -8.4836 2.00000
55 -8.3460 2.00000
56 -8.1376 2.00000
57 -8.1039 2.00000
58 -7.9703 2.00000
59 -7.8161 2.00000
60 -7.7953 2.00000
61 -7.6847 2.00000
62 -7.6328 2.00000
63 -7.5910 2.00000
64 -7.5096 2.00000
65 -7.1719 2.00000
66 -7.1261 2.00000
67 -7.0470 2.00000
68 -7.0384 2.00000
69 -6.9577 2.00000
70 -6.9255 2.00000
71 -6.8715 2.00000
72 -6.8553 2.00000
73 -6.7961 2.00000
74 -6.7167 2.00000
75 -6.6661 2.00000
76 -6.5496 2.00000
77 -6.4396 2.00000
78 -6.3435 2.00000
79 -6.3113 2.00000
80 -6.2341 2.00000
81 -5.9880 2.00000
82 -5.8712 2.00000
83 -5.8277 2.00000
84 -5.7797 2.00000
85 -5.7221 2.00000
86 -5.7065 2.00000
87 -5.6890 2.00000
88 -5.6444 2.00000
89 -5.5620 2.00000
90 -5.5536 2.00000
91 -5.3819 2.00000
92 -5.3599 2.00000
93 -5.2784 2.00000
94 -5.1834 2.00000
95 -5.0805 2.00000
96 -5.0443 2.00000
97 -5.0006 2.00000
98 -4.9895 2.00000
99 -4.9847 2.00000
100 -4.9099 2.00000
101 -4.8002 2.00000
102 -4.7755 2.00000
103 -4.7269 2.00000
104 -4.7071 2.00000
105 -4.6889 2.00000
106 -4.6427 2.00000
107 -4.6322 2.00000
108 -4.5829 2.00000
109 -4.5516 2.00000
110 -4.5383 2.00000
111 -4.4762 2.00000
112 -4.4630 2.00000
113 -4.4059 2.00000
114 -4.4043 2.00000
115 -4.3776 2.00000
116 -4.2324 2.00000
117 -4.1929 2.00000
118 -4.1272 2.00000
119 -4.1169 2.00000
120 -4.0816 2.00000
121 -4.0394 2.00000
122 -3.9929 2.00000
123 -3.7695 2.00000
124 -3.7296 2.00000
125 -3.7232 2.00000
126 -3.7072 2.00000
127 -3.6096 2.00000
128 -3.5396 2.00000
129 -3.4974 2.00000
130 -3.4765 2.00000
131 -3.4522 2.00000
132 -3.4361 2.00000
133 -3.2670 2.00000
134 -3.1986 2.00000
135 -3.1559 2.00000
136 -2.7279 2.00000
137 -2.6432 2.00000
138 -2.6290 2.00000
139 -2.5520 2.00000
140 -2.4584 2.00000
141 -2.3315 2.00000
142 -2.3218 2.00000
143 -2.3174 2.00000
144 -2.2990 2.00000
145 -2.2500 2.00000
146 -2.2381 2.00000
147 -2.2248 2.00000
148 -2.1750 2.00000
149 -2.1460 2.00000
150 -2.1057 2.00000
151 -2.0888 2.00000
152 -1.9745 2.00000
153 -1.9622 2.00000
154 -1.9478 2.00000
155 -1.8173 2.00000
156 -1.7420 2.00000
157 -1.6439 2.00000
158 -1.5077 2.00011
159 -1.4442 2.00060
160 -1.1980 2.05073
161 -0.9808 1.69996
162 -0.9636 1.59281
163 -0.8843 0.96944
164 -0.6568 -0.06928
165 0.3029 -0.00000
166 0.6281 -0.00000
167 0.6361 -0.00000
168 0.6976 -0.00000
169 0.7015 -0.00000
170 0.7063 -0.00000
171 0.8789 -0.00000
172 0.9069 -0.00000
173 0.9568 -0.00000
174 0.9905 -0.00000
175 1.0519 -0.00000
176 1.2018 -0.00000
177 1.2232 -0.00000
178 1.3686 -0.00000
179 1.5455 -0.00000
180 1.5921 -0.00000
181 1.6963 -0.00000
182 1.7049 -0.00000
183 2.0685 -0.00000
184 2.0760 -0.00000
185 2.1384 -0.00000
186 2.2134 -0.00000
187 2.2375 -0.00000
188 2.2723 -0.00000
189 2.3972 -0.00000
190 2.4300 -0.00000
191 2.4596 -0.00000
192 2.4805 -0.00000
193 2.5109 -0.00000
194 2.5424 -0.00000
195 2.5570 -0.00000
196 2.8039 -0.00000
197 2.8091 -0.00000
198 2.8793 -0.00000
199 2.9853 -0.00000
200 3.1464 -0.00000
201 3.1700 -0.00000
202 3.1803 -0.00000
203 3.1886 -0.00000
204 3.1980 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3233 2.00000
2 -25.1613 2.00000
3 -24.7989 2.00000
4 -24.5834 2.00000
5 -21.5493 2.00000
6 -21.5477 2.00000
7 -21.5163 2.00000
8 -21.5147 2.00000
9 -21.4433 2.00000
10 -21.4372 2.00000
11 -21.4081 2.00000
12 -20.8565 2.00000
13 -20.8546 2.00000
14 -20.8165 2.00000
15 -20.8140 2.00000
16 -20.8116 2.00000
17 -20.7284 2.00000
18 -20.6261 2.00000
19 -20.6121 2.00000
20 -20.6019 2.00000
21 -20.5634 2.00000
22 -20.5024 2.00000
23 -15.6419 2.00000
24 -11.8367 2.00000
25 -11.8332 2.00000
26 -11.2072 2.00000
27 -11.1976 2.00000
28 -10.9841 2.00000
29 -10.9445 2.00000
30 -10.8303 2.00000
31 -10.8251 2.00000
32 -10.7399 2.00000
33 -10.6354 2.00000
34 -10.5468 2.00000
35 -10.5284 2.00000
36 -10.3528 2.00000
37 -10.3029 2.00000
38 -10.2920 2.00000
39 -10.2575 2.00000
40 -9.7569 2.00000
41 -9.7198 2.00000
42 -9.6982 2.00000
43 -9.5867 2.00000
44 -9.5655 2.00000
45 -9.4483 2.00000
46 -9.3931 2.00000
47 -9.3892 2.00000
48 -9.3828 2.00000
49 -9.3302 2.00000
50 -8.7228 2.00000
51 -8.6793 2.00000
52 -8.6598 2.00000
53 -8.4661 2.00000
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55 -8.3706 2.00000
56 -8.2754 2.00000
57 -8.0795 2.00000
58 -7.9697 2.00000
59 -7.7952 2.00000
60 -7.5442 2.00000
61 -7.5323 2.00000
62 -7.4902 2.00000
63 -7.4313 2.00000
64 -7.3543 2.00000
65 -7.2907 2.00000
66 -7.1973 2.00000
67 -7.0087 2.00000
68 -6.8839 2.00000
69 -6.8433 2.00000
70 -6.8228 2.00000
71 -6.6732 2.00000
72 -6.6415 2.00000
73 -6.4783 2.00000
74 -6.3948 2.00000
75 -6.3612 2.00000
76 -6.0827 2.00000
77 -6.0446 2.00000
78 -5.9906 2.00000
79 -5.9435 2.00000
80 -5.8836 2.00000
81 -5.8693 2.00000
82 -5.8392 2.00000
83 -5.7811 2.00000
84 -5.7025 2.00000
85 -5.6527 2.00000
86 -5.6182 2.00000
87 -5.5436 2.00000
88 -5.4541 2.00000
89 -5.4339 2.00000
90 -5.4007 2.00000
91 -5.3681 2.00000
92 -5.3455 2.00000
93 -5.3100 2.00000
94 -5.2754 2.00000
95 -5.1982 2.00000
96 -5.1599 2.00000
97 -5.0452 2.00000
98 -5.0284 2.00000
99 -4.9971 2.00000
100 -4.9885 2.00000
101 -4.9589 2.00000
102 -4.9077 2.00000
103 -4.8968 2.00000
104 -4.8691 2.00000
105 -4.7990 2.00000
106 -4.7125 2.00000
107 -4.7016 2.00000
108 -4.6332 2.00000
109 -4.5806 2.00000
110 -4.5773 2.00000
111 -4.5106 2.00000
112 -4.4859 2.00000
113 -4.4732 2.00000
114 -4.3646 2.00000
115 -4.3334 2.00000
116 -4.2858 2.00000
117 -4.2794 2.00000
118 -4.2006 2.00000
119 -4.1937 2.00000
120 -4.0606 2.00000
121 -4.0476 2.00000
122 -3.9741 2.00000
123 -3.9419 2.00000
124 -3.9047 2.00000
125 -3.8364 2.00000
126 -3.8242 2.00000
127 -3.8043 2.00000
128 -3.6811 2.00000
129 -3.6418 2.00000
130 -3.4503 2.00000
131 -3.4189 2.00000
132 -3.3650 2.00000
133 -3.3391 2.00000
134 -3.2778 2.00000
135 -3.2575 2.00000
136 -3.2352 2.00000
137 -3.0970 2.00000
138 -3.0852 2.00000
139 -3.0810 2.00000
140 -3.0215 2.00000
141 -2.9032 2.00000
142 -2.8666 2.00000
143 -2.7269 2.00000
144 -2.6698 2.00000
145 -2.6250 2.00000
146 -2.3337 2.00000
147 -2.3299 2.00000
148 -2.2335 2.00000
149 -2.2219 2.00000
150 -2.1807 2.00000
151 -2.1530 2.00000
152 -2.1043 2.00000
153 -2.0539 2.00000
154 -2.0399 2.00000
155 -2.0018 2.00000
156 -1.9234 2.00000
157 -1.9021 2.00000
158 -1.8490 2.00000
159 -1.8351 2.00000
160 -1.7024 2.00000
161 -1.6907 2.00000
162 -1.5053 2.00011
163 -0.9691 1.62865
164 -0.8902 1.01940
165 0.3727 -0.00000
166 0.3849 -0.00000
167 0.8423 -0.00000
168 0.8468 -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
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Hartree 33080.83243-27827.17931 32129.22565 76.11427 -55.09680 -46.05353
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Total -4.5729009 -22.9755644 -18.3725452 -0.2504328 0.2110906 -2.7110486
in kB -3.4834402 -17.5018015 -13.9954185 -0.1907690 0.1607998 -2.0651608
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VOLUME and BASIS-vectors are now :
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0.259E+02 0.622E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.210E+02 0.619E+01 0.406E-04 0.407E-02 0.624E-04
0.261E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.646E+01 0.425E-04 0.280E-02 -.811E-03
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0.261E+02 0.624E+03 0.507E+02 -.499E+02 -.645E+03 -.571E+02 0.238E+02 0.210E+02 0.641E+01 0.473E-04 0.263E-02 0.386E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.595E+01 0.354E-04 0.388E-02 0.352E-03
0.404E+02 -.863E+02 0.310E+02 -.455E+02 0.873E+02 -.354E+02 0.510E+01 -.952E+00 0.448E+01 0.356E-04 -.411E-03 0.338E-03
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-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.531E+01 0.875E+00 0.471E+01 0.414E-04 0.443E-03 -.101E-03
0.411E+02 -.852E+02 -.290E+02 -.462E+02 0.863E+02 0.334E+02 0.505E+01 -.106E+01 -.443E+01 0.893E-04 -.319E-03 0.201E-03
0.402E+02 -.119E+03 0.107E+01 -.444E+02 0.124E+03 -.324E+01 0.454E+01 -.548E+01 0.271E+01 0.746E-03 -.184E-03 -.105E-02
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.866E+00 -.471E+01 0.405E-04 0.433E-03 0.186E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.872E+00 0.465E+01 0.136E-04 0.672E-03 0.483E-04
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0.372E+02 -.827E+02 0.292E+02 -.423E+02 0.836E+02 -.336E+02 0.510E+01 -.955E+00 0.436E+01 -.195E-04 -.247E-03 0.330E-03
-.413E+02 0.109E+03 -.310E+02 0.466E+02 -.110E+03 0.357E+02 -.528E+01 0.836E+00 -.468E+01 0.263E-04 0.679E-03 0.473E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.874E+00 0.471E+01 0.379E-04 0.442E-03 -.101E-03
0.341E+02 -.845E+02 -.331E+02 -.390E+02 0.854E+02 0.375E+02 0.496E+01 -.944E+00 -.440E+01 -.262E-03 -.316E-03 0.201E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.868E+00 -.470E+01 0.313E-04 0.433E-03 0.116E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.528E+01 0.844E+00 0.466E+01 0.110E-04 0.672E-03 0.432E-04
0.141E+02 -.863E+02 -.162E+02 -.143E+02 0.868E+02 0.164E+02 -.256E+00 0.131E+01 0.501E+00 0.491E-02 -.302E-01 -.617E-02
0.258E+02 -.468E+03 -.404E+02 -.292E+02 0.478E+03 0.431E+02 0.331E+01 -.106E+02 -.319E+01 0.136E-01 -.314E-01 -.134E-01
-.211E+03 -.754E+03 -.712E+02 0.254E+03 0.768E+03 0.641E+02 -.427E+02 -.145E+02 0.714E+01 -.177E-01 -.126E-01 -.119E-01
0.394E+01 -.752E+03 0.352E+03 0.997E+00 0.772E+03 -.399E+03 -.483E+01 -.196E+02 0.464E+02 0.777E-02 -.106E-01 0.201E-01
0.493E+02 -.780E+03 -.334E+03 -.613E+02 0.798E+03 0.377E+03 0.121E+02 -.173E+02 -.434E+02 -.424E-02 -.194E-01 -.218E-01
0.193E+03 -.737E+03 0.312E+02 -.231E+03 0.749E+03 -.212E+02 0.378E+02 -.113E+02 -.103E+02 0.177E-01 -.126E-01 0.646E-02
0.886E+02 -.860E+03 -.129E+03 -.912E+02 0.888E+03 0.133E+03 0.232E+01 -.291E+02 -.355E+01 0.625E-02 -.408E-01 -.816E-02
-.177E+03 -.812E+03 0.244E+03 0.180E+03 0.818E+03 -.248E+03 -.288E+01 -.609E+01 0.303E+01 0.124E-01 -.771E-01 -.144E-01
-----------------------------------------------------------------------------------------------
-.818E+02 0.388E+02 0.203E+02 0.853E-13 -.114E-11 0.114E-12 0.818E+02 -.387E+02 -.202E+02 0.394E-01 -.793E-01 -.504E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50168 7.77947 0.68171 -0.002311 0.000933 0.003674
6.50520 9.75443 4.81876 -0.010144 0.000185 -0.013007
0.75350 7.77646 2.09139 -0.000565 -0.003394 -0.005728
0.75545 9.70466 3.44382 -0.003699 -0.003768 0.011845
6.56394 13.71555 4.72953 -0.042737 -0.084819 -0.021535
0.79036 13.60889 3.32591 0.012347 -0.048341 0.058885
6.49888 11.61025 0.71282 0.013657 -0.026736 0.000660
6.47416 5.80808 4.79144 0.004588 0.002670 0.001492
0.75983 11.60764 2.08784 0.001886 0.006227 -0.003172
0.72625 5.78986 3.40262 0.002999 -0.000536 -0.000338
2.59137 16.67441 5.67269 -0.149881 -0.355914 1.145829
6.50364 7.79328 6.11736 0.002855 -0.003451 0.006459
6.50726 9.71904 10.17712 0.000135 -0.004315 -0.011126
0.75527 7.80697 7.52057 0.002992 -0.014346 -0.002489
0.76311 9.78694 8.80359 -0.005349 -0.030007 0.026390
6.50903 13.59798 10.29587 -0.012959 -0.010092 -0.088980
0.75571 13.69018 8.93271 0.062079 0.349432 -0.192915
6.51606 11.75206 6.08832 -0.010686 0.006840 -0.017269
6.47459 5.78834 10.21621 0.004983 0.001743 -0.002962
0.76189 11.76518 7.49668 -0.010537 0.100014 0.077124
0.72756 5.81234 8.83128 0.004856 -0.003983 -0.001816
2.66942 7.77914 0.68270 0.001889 -0.003250 -0.000539
2.67560 9.74368 4.81234 0.001850 0.019785 -0.006914
4.58576 7.78057 2.09032 0.001284 0.000062 -0.000163
4.59266 9.70973 3.44301 0.002145 -0.023672 0.021423
2.70626 13.65996 4.69909 0.055503 0.099674 0.037315
4.64465 13.64790 3.35096 -0.009667 -0.075432 0.028326
2.68993 11.60730 0.72526 -0.002421 0.003710 -0.008945
2.64253 5.80205 4.79026 0.005356 0.002585 0.001760
4.60185 11.63229 2.11917 0.008914 -0.042077 -0.037709
4.55861 5.79280 3.40203 0.003233 0.003704 -0.000706
2.66901 7.78658 6.11670 0.003104 -0.003992 0.001455
2.67951 9.71976 10.18121 -0.003910 0.002395 0.000083
4.58616 7.79840 7.51533 0.001923 -0.003694 -0.003554
4.59287 9.77194 8.80181 0.000749 0.007844 0.008666
2.68335 13.59297 10.30964 -0.085370 -0.046033 -0.063602
4.58381 13.67858 8.91623 -0.053620 -0.060509 0.030570
2.68285 11.73002 6.09785 -0.013713 0.062867 -0.019283
2.64273 5.78813 10.21732 0.003309 0.001007 -0.001879
4.60025 11.75628 7.49863 0.002033 0.025410 0.038051
4.55827 5.80764 8.83116 0.005505 -0.001556 -0.002737
4.61811 16.71682 8.03970 -0.256806 0.167768 -0.249629
2.70391 15.01026 5.64723 0.096973 0.691142 -0.081290
0.85928 14.92940 2.29030 -0.025911 0.064257 -0.054301
2.55865 4.50432 5.86429 -0.005564 -0.001643 -0.004120
0.64118 4.48214 2.34048 -0.008329 -0.003342 0.002885
2.77280 14.91348 0.50089 0.016886 0.041296 0.076222
0.94332 15.15734 8.20697 -0.316720 0.516498 -0.279136
2.55772 4.48342 0.44563 -0.006471 -0.003871 -0.003949
0.64351 4.52649 7.74328 -0.006170 -0.007575 0.000271
6.53929 15.04761 5.70401 0.070214 0.113033 0.037788
4.71120 14.93669 2.27805 -0.044244 0.058807 -0.027638
6.38937 4.51221 5.86779 -0.006679 -0.000755 -0.005434
4.47510 4.48564 2.33920 -0.007581 -0.001432 0.004736
6.60795 14.92802 0.47640 -0.080093 0.056198 0.126832
4.54224 15.07343 8.04856 0.055034 0.202828 -0.002124
6.39045 4.48401 0.44495 -0.007292 -0.001099 -0.004582
4.47378 4.51987 7.74541 -0.006118 -0.004957 0.002805
0.09431 15.03391 1.63780 0.015006 -0.006678 0.011914
7.14965 4.42726 6.51962 0.008914 -0.003186 0.003096
1.39974 4.39145 1.68927 0.008754 -0.003849 -0.006117
2.00827 15.03320 1.15243 0.027264 -0.004434 -0.035529
0.31861 15.85180 7.85681 0.381965 -0.895800 0.530570
7.14838 4.39442 1.09738 0.008538 -0.004966 0.002526
1.40518 4.43517 7.09401 0.006956 -0.005802 -0.004980
7.24343 15.73395 5.68226 -0.111761 -0.040854 -0.090067
3.93546 15.04224 1.63483 0.025418 -0.010931 0.049976
3.31785 4.41859 6.51685 0.010590 -0.002828 0.003073
5.23309 4.39503 1.68711 0.008618 -0.002855 -0.004254
5.84414 15.03364 1.13632 0.053473 0.027875 -0.044479
3.31651 4.39363 1.09684 0.006789 -0.003366 0.003675
5.23493 4.43251 7.09485 0.008642 -0.006542 -0.005037
3.41777 18.74895 7.00542 -0.456684 1.723753 0.636063
3.54868 17.40139 6.89558 -0.085579 -0.528411 -0.480692
6.15611 17.10482 7.81334 0.015506 -0.037084 0.020127
2.72155 17.20966 4.20047 0.116131 0.048711 -0.488530
4.23821 17.23903 9.50002 0.091134 -0.074942 -0.033999
1.01589 16.91712 6.04686 0.204509 0.005395 -0.210852
3.27549 19.87945 7.22351 -0.229129 -1.284437 0.283405
4.40816 18.89044 5.60081 0.631215 -0.623091 -0.671864
-----------------------------------------------------------------------------------
total drift: 0.009916 0.007696 0.051534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.6728868504 eV
energy without entropy= -443.5958150441 energy(sigma->0) = -443.64719625
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.924 0.166 1.794
6 0.710 0.929 0.153 1.792
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.623 0.927 0.460 2.011
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.711 0.928 0.154 1.793
17 0.704 0.913 0.168 1.786
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.917 0.167 1.789
27 0.710 0.923 0.153 1.786
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.711 0.925 0.154 1.790
37 0.704 0.915 0.169 1.788
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.771
42 0.625 0.943 0.477 2.045
43 1.238 2.957 0.005 4.200
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.237 2.945 0.008 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
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 4.189
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 0.136 0.006 0.000 0.142
63 0.139 0.005 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.105 0.005 0.000 0.109
74 0.996 2.100 0.007 3.103
75 1.473 3.752 0.005 5.231
76 1.476 3.753 0.006 5.235
77 1.475 3.748 0.006 5.228
78 1.471 3.752 0.005 5.228
79 1.481 3.668 0.003 5.152
80 1.498 3.579 0.001 5.077
--------------------------------------------------
tot 61.78 110.28 4.99 177.06
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 833.999
User time (sec): 832.115
System time (sec): 1.884
Elapsed time (sec): 834.120
Maximum memory used (kb): 1595596.
Average memory used (kb): N/A
Minor page faults: 189697
Major page faults: 0
Voluntary context switches: 9024