iterations/neb0_image01_iter63_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 22:17:09
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 0.848 0.385 0.445- 12 2.36 4 2.36 25 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 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 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 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 42 1.69 11 1.69
75 0.807 0.672 0.721- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.580 0.796 0.563- 79 1.62
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)
0.847967150 0.306740790 0.063420810
0.848007600 0.385099680 0.444806870
0.097792340 0.306758610 0.193329230
0.097853700 0.383036530 0.318117650
0.853497200 0.540643320 0.435101540
0.102876090 0.537074270 0.308616450
0.849992140 0.458198030 0.064701870
0.844395490 0.228886010 0.441998220
0.098965710 0.458188080 0.193105120
0.094419070 0.228224470 0.314251990
0.344782830 0.657003320 0.521261290
0.847922250 0.307366380 0.564252350
0.849185340 0.383182550 0.939072880
0.098110190 0.307498400 0.693162610
0.098964070 0.385375610 0.812072750
0.850206850 0.536921900 0.949011560
0.098907440 0.540674440 0.822717130
0.849664100 0.463860850 0.563131030
0.844349080 0.228137260 0.942666420
0.098644020 0.464070020 0.693290600
0.094387610 0.228909090 0.814918160
0.347745980 0.306643280 0.063509960
0.348303200 0.384911970 0.444390110
0.597853130 0.306658080 0.193150180
0.598429180 0.382977320 0.317693520
0.355206210 0.538833210 0.432812160
0.605605430 0.536868250 0.307166810
0.348683230 0.457824990 0.065860090
0.344550040 0.228838030 0.441946170
0.600244490 0.457996730 0.191977580
0.594478160 0.228151780 0.314091690
0.348066960 0.307303120 0.564149500
0.348480810 0.383054450 0.939332650
0.597982570 0.307407400 0.693279330
0.598814490 0.385138330 0.812711420
0.347806520 0.536487350 0.950382250
0.597411620 0.538612820 0.824983080
0.349014030 0.463252460 0.563878930
0.344231700 0.228083450 0.942780790
0.599516040 0.463430080 0.692794550
0.594294720 0.228881620 0.815037280
0.603036520 0.657746070 0.741429800
0.361946380 0.593012080 0.517967660
0.111229700 0.589570020 0.213113660
0.333673500 0.177694980 0.541550580
0.083445930 0.176579590 0.216011280
0.360986010 0.588619740 0.046254690
0.111381100 0.596300250 0.742758250
0.333403900 0.176450510 0.041046260
0.083645720 0.177882950 0.714951250
0.843113280 0.595701220 0.517712030
0.613655480 0.588968670 0.210895630
0.833562910 0.177777270 0.541709630
0.583556290 0.176461650 0.215959990
0.861831350 0.589401360 0.044267140
0.591930820 0.593654700 0.743098510
0.833599150 0.176531480 0.041008090
0.583589190 0.177877580 0.715030210
0.011526860 0.593118630 0.152761080
0.932867210 0.174502280 0.601867800
0.182425690 0.173110620 0.155806760
0.261367440 0.593243990 0.106225190
0.013857700 0.621454620 0.740949740
0.932526050 0.173168640 0.101301000
0.182978430 0.174536930 0.654852230
0.939489880 0.620977490 0.517544350
0.512407420 0.592950850 0.151846370
0.432905840 0.174398130 0.601741700
0.682502980 0.173049560 0.155716320
0.761790190 0.593326550 0.104566090
0.432399320 0.173044190 0.101262280
0.682936580 0.174589500 0.654914480
0.457051230 0.724687590 0.640576050
0.467487260 0.683633320 0.634638360
0.806561680 0.672048270 0.720911380
0.391378120 0.680323590 0.388354330
0.562125500 0.680869520 0.875507650
0.139233680 0.670198200 0.535800190
0.425232040 0.793602390 0.664869040
0.579795570 0.796165000 0.562539660
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)
0.84796715 0.30674079 0.06342081
0.84800760 0.38509968 0.44480687
0.09779234 0.30675861 0.19332923
0.09785370 0.38303653 0.31811765
0.85349720 0.54064332 0.43510154
0.10287609 0.53707427 0.30861645
0.84999214 0.45819803 0.06470187
0.84439549 0.22888601 0.44199822
0.09896571 0.45818808 0.19310512
0.09441907 0.22822447 0.31425199
0.34478283 0.65700332 0.52126129
0.84792225 0.30736638 0.56425235
0.84918534 0.38318255 0.93907288
0.09811019 0.30749840 0.69316261
0.09896407 0.38537561 0.81207275
0.85020685 0.53692190 0.94901156
0.09890744 0.54067444 0.82271713
0.84966410 0.46386085 0.56313103
0.84434908 0.22813726 0.94266642
0.09864402 0.46407002 0.69329060
0.09438761 0.22890909 0.81491816
0.34774598 0.30664328 0.06350996
0.34830320 0.38491197 0.44439011
0.59785313 0.30665808 0.19315018
0.59842918 0.38297732 0.31769352
0.35520621 0.53883321 0.43281216
0.60560543 0.53686825 0.30716681
0.34868323 0.45782499 0.06586009
0.34455004 0.22883803 0.44194617
0.60024449 0.45799673 0.19197758
0.59447816 0.22815178 0.31409169
0.34806696 0.30730312 0.56414950
0.34848081 0.38305445 0.93933265
0.59798257 0.30740740 0.69327933
0.59881449 0.38513833 0.81271142
0.34780652 0.53648735 0.95038225
0.59741162 0.53861282 0.82498308
0.34901403 0.46325246 0.56387893
0.34423170 0.22808345 0.94278079
0.59951604 0.46343008 0.69279455
0.59429472 0.22888162 0.81503728
0.60303652 0.65774607 0.74142980
0.36194638 0.59301208 0.51796766
0.11122970 0.58957002 0.21311366
0.33367350 0.17769498 0.54155058
0.08344593 0.17657959 0.21601128
0.36098601 0.58861974 0.04625469
0.11138110 0.59630025 0.74275825
0.33340390 0.17645051 0.04104626
0.08364572 0.17788295 0.71495125
0.84311328 0.59570122 0.51771203
0.61365548 0.58896867 0.21089563
0.83356291 0.17777727 0.54170963
0.58355629 0.17646165 0.21595999
0.86183135 0.58940136 0.04426714
0.59193082 0.59365470 0.74309851
0.83359915 0.17653148 0.04100809
0.58358919 0.17787758 0.71503021
0.01152686 0.59311863 0.15276108
0.93286721 0.17450228 0.60186780
0.18242569 0.17311062 0.15580676
0.26136744 0.59324399 0.10622519
0.01385770 0.62145462 0.74094974
0.93252605 0.17316864 0.10130100
0.18297843 0.17453693 0.65485223
0.93948988 0.62097749 0.51754435
0.51240742 0.59295085 0.15184637
0.43290584 0.17439813 0.60174170
0.68250298 0.17304956 0.15571632
0.76179019 0.59332655 0.10456609
0.43239932 0.17304419 0.10126228
0.68293658 0.17458950 0.65491448
0.45705123 0.72468759 0.64057605
0.46748726 0.68363332 0.63463836
0.80656168 0.67204827 0.72091138
0.39137812 0.68032359 0.38835433
0.56212550 0.68086952 0.87550765
0.13923368 0.67019820 0.53580019
0.42523204 0.79360239 0.66486904
0.57979557 0.79616500 0.56253966
position of ions in cartesian coordinates (Angst):
6.49805707 7.76857860 0.68730781
6.49836704 9.75311152 4.82048770
0.74939248 7.76902991 2.09515913
0.74986269 9.70085977 3.44752368
6.54043439 13.69244085 4.71530852
0.78834977 13.60205038 3.34455671
6.51357477 11.60441495 0.70119099
6.47068708 5.79681287 4.79004963
0.75838413 11.60416295 2.09273039
0.72354278 5.78005857 3.40563052
2.64210530 16.63939748 5.64904413
6.49771299 7.78442241 6.11494942
6.50739218 9.70455790 10.17697696
0.75182820 7.78776598 7.51198343
0.75837156 9.76009977 8.80064353
6.51522011 13.59819142 10.28468502
0.75793760 13.69322900 8.91599944
6.51106096 11.74783266 6.10279739
6.47033143 5.77784987 10.21592109
0.75591899 11.75313014 7.51337049
0.72330169 5.79739740 8.83147998
2.66481222 7.76610904 0.68827395
2.66908225 9.74835753 4.81597116
4.58140832 7.76648387 2.09321872
4.58582265 9.69936020 3.44292728
2.72198071 13.64659764 4.69049791
4.64081497 13.59683267 3.32884658
2.67199446 11.59496726 0.71374292
2.64032141 5.79559772 4.78948555
4.59973355 11.59931678 2.08051095
4.55554559 5.77821761 3.40389331
2.66727192 7.78282028 6.11383481
2.67044330 9.70131361 10.17979215
4.58240023 7.78546129 7.51324835
4.58877532 9.75409037 8.80756496
2.66527614 13.58718592 10.29953954
4.57802499 13.64101600 8.94055613
2.67452941 11.73242445 6.11090257
2.63788194 5.77648707 10.21716054
4.59415137 11.73692289 7.50799466
4.55413987 5.79670168 8.83277091
4.62112916 16.65820852 8.03506751
2.77363130 15.01874254 5.61335020
0.85236431 14.93156824 2.30956814
2.55697340 4.50033860 5.86892444
0.63945451 4.47209001 2.34097040
2.76627189 14.90750126 0.50127410
0.85352451 15.10201939 8.04946427
2.55490743 4.46882091 0.44482899
0.64098552 4.50509917 7.74811258
6.46086138 15.08684824 5.61057987
4.70250331 14.91633833 2.28553078
6.38767594 4.50242270 5.87064810
4.47185021 4.46910304 2.34041456
6.60429982 14.92729672 0.47973451
4.53602507 15.03501766 8.05315176
6.38795365 4.47087157 0.44441533
4.47210232 4.50496317 7.74896829
0.08833148 15.02144105 1.65551154
7.14865472 4.41947964 6.52259783
1.39794631 4.38423418 1.68851837
2.00288483 15.02461594 1.15119000
0.10619294 15.73908400 8.02986498
7.14604037 4.38570361 1.09782528
1.40218201 4.42035720 7.09680388
7.19940490 15.72700011 5.60876268
3.92662930 15.01719182 1.64559859
3.31740074 4.41684192 6.52123126
5.23008859 4.38268777 1.68753825
5.83767440 15.02670687 1.13320990
3.31351923 4.38255176 1.09740566
5.23341131 4.42168859 7.09747850
3.50242928 18.35358284 6.94208920
3.58240162 17.31383419 6.87774091
6.18076281 17.02042890 7.81270406
2.99916967 17.23001131 4.20869685
4.30762392 17.24383764 9.48810404
1.06696161 16.97357365 5.80660597
3.25859565 20.09893285 7.20535865
4.44303143 20.16383402 6.09638856
--------------------------------------------------------------------------------------------------------
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 2356
Maximum index for augmentation-charges 4215 (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) : 0.2088164E+04 (-0.1160621E+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 = 21732.63013610
-Hartree energ DENC = -35916.67020096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68303416
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00383602
eigenvalues EBANDS = -537.57047782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.16368039 eV
energy without entropy = 2088.15984437 energy(sigma->0) = 2088.16240172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229427E+04 (-0.2141989E+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 = 21732.63013610
-Hartree energ DENC = -35916.67020096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68303416
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659771
eigenvalues EBANDS = -2767.00068128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26376138 eV
energy without entropy = -141.27035909 energy(sigma->0) = -141.26596062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204734E+03 (-0.3168405E+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 = 21732.63013610
-Hartree energ DENC = -35916.67020096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68303416
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00296800
eigenvalues EBANDS = -3087.46448448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.73713029 eV
energy without entropy = -461.73416229 energy(sigma->0) = -461.73614096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1354903E+02 (-0.1332094E+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 = 21732.63013610
-Hartree energ DENC = -35916.67020096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68303416
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00370762
eigenvalues EBANDS = -3101.01277819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.28616363 eV
energy without entropy = -475.28245601 energy(sigma->0) = -475.28492776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5396835E+00 (-0.5393247E+00)
number of electron 325.9999839 magnetization
augmentation part 12.3738681 magnetization
Broyden mixing:
rms(total) = 0.43504E+01 rms(broyden)= 0.43473E+01
rms(prec ) = 0.45595E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -35916.67020096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68303416
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00615950
eigenvalues EBANDS = -3101.55000982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82584713 eV
energy without entropy = -475.81968763 energy(sigma->0) = -475.82379397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1701412E+02 (-0.2410378E+02)
number of electron 325.9999841 magnetization
augmentation part 7.8879204 magnetization
Broyden mixing:
rms(total) = 0.41098E+01 rms(broyden)= 0.41078E+01
rms(prec ) = 0.45021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36300.28787098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15324828
PAW double counting = 19959.44215984 -19291.13293810
entropy T*S EENTRO = 0.05143263
eigenvalues EBANDS = -2721.54976876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.81172677 eV
energy without entropy = -458.86315940 energy(sigma->0) = -458.82887098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8875843E+01 (-0.4162918E+01)
number of electron 325.9999875 magnetization
augmentation part 9.4028100 magnetization
Broyden mixing:
rms(total) = 0.19843E+01 rms(broyden)= 0.19819E+01
rms(prec ) = 0.20815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
1.1539 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36341.99620671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52441773
PAW double counting = 23607.26344744 -22936.88191967
entropy T*S EENTRO = -0.02952400
eigenvalues EBANDS = -2671.32810859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.93588350 eV
energy without entropy = -449.90635950 energy(sigma->0) = -449.92604217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4491559E+01 (-0.8293707E+00)
number of electron 325.9999872 magnetization
augmentation part 9.5200598 magnetization
Broyden mixing:
rms(total) = 0.11430E+01 rms(broyden)= 0.11428E+01
rms(prec ) = 0.12446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
0.4303 0.9317 2.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36384.97705199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06090087
PAW double counting = 29043.07506740 -28373.43318089
entropy T*S EENTRO = -0.00930314
eigenvalues EBANDS = -2627.67276751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44432496 eV
energy without entropy = -445.43502182 energy(sigma->0) = -445.44122391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.1203426E+01 (-0.2631109E+01)
number of electron 325.9999863 magnetization
augmentation part 8.8872093 magnetization
Broyden mixing:
rms(total) = 0.10090E+01 rms(broyden)= 0.10012E+01
rms(prec ) = 0.10490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
2.0088 0.9620 0.4017 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36420.64994844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54648832
PAW double counting = 34740.76841024 -34072.23561182
entropy T*S EENTRO = 0.02722325
eigenvalues EBANDS = -2598.61632256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64775071 eV
energy without entropy = -446.67497395 energy(sigma->0) = -446.65682512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5337298E+00 (-0.1491426E+00)
number of electron 325.9999864 magnetization
augmentation part 8.8513639 magnetization
Broyden mixing:
rms(total) = 0.90918E+00 rms(broyden)= 0.90892E+00
rms(prec ) = 0.95689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
1.7666 0.9737 0.4396 0.8378 0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36420.69007586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67954386
PAW double counting = 34874.40447663 -34205.67480627
entropy T*S EENTRO = 0.02887044
eigenvalues EBANDS = -2598.37403999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11402088 eV
energy without entropy = -446.14289132 energy(sigma->0) = -446.12364436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1196322E+01 (-0.1796991E+00)
number of electron 325.9999865 magnetization
augmentation part 8.9638022 magnetization
Broyden mixing:
rms(total) = 0.57794E+00 rms(broyden)= 0.57766E+00
rms(prec ) = 0.61602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
1.6844 1.6844 1.3126 0.8846 0.4481 0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36414.47461151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79108793
PAW double counting = 33978.45150248 -33308.96765169
entropy T*S EENTRO = 0.00327508
eigenvalues EBANDS = -2603.23331171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91769911 eV
energy without entropy = -444.92097419 energy(sigma->0) = -444.91879080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1500581E+00 (-0.5826565E+00)
number of electron 325.9999874 magnetization
augmentation part 9.6790537 magnetization
Broyden mixing:
rms(total) = 0.12103E+01 rms(broyden)= 0.12001E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
2.3501 1.0888 1.0888 0.8343 0.8343 0.4247 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36424.12596140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81255285
PAW double counting = 33882.07818243 -33212.14618417
entropy T*S EENTRO = -0.02022253
eigenvalues EBANDS = -2593.87801850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76764101 eV
energy without entropy = -444.74741848 energy(sigma->0) = -444.76090017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2410011E+00 (-0.9993092E+00)
number of electron 325.9999867 magnetization
augmentation part 9.0103823 magnetization
Broyden mixing:
rms(total) = 0.37938E+00 rms(broyden)= 0.35683E+00
rms(prec ) = 0.39619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9277
2.3743 1.1516 1.1516 0.7319 0.7319 0.4492 0.5807 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36425.08310669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94737820
PAW double counting = 34689.55379399 -34019.91474215
entropy T*S EENTRO = 0.00507710
eigenvalues EBANDS = -2593.54705068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52663992 eV
energy without entropy = -444.53171703 energy(sigma->0) = -444.52833229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7395778E-02 (-0.1178920E-01)
number of electron 325.9999866 magnetization
augmentation part 8.9901758 magnetization
Broyden mixing:
rms(total) = 0.34393E+00 rms(broyden)= 0.34293E+00
rms(prec ) = 0.38367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9437
2.3426 1.1575 1.1575 0.7989 0.7989 0.7425 0.7425 0.4230 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36427.93406161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90039514
PAW double counting = 34698.04748392 -34028.40162895
entropy T*S EENTRO = 0.02059416
eigenvalues EBANDS = -2590.66403710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51924414 eV
energy without entropy = -444.53983830 energy(sigma->0) = -444.52610886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1215489E+00 (-0.1984582E-02)
number of electron 325.9999868 magnetization
augmentation part 9.0872017 magnetization
Broyden mixing:
rms(total) = 0.14031E+00 rms(broyden)= 0.13942E+00
rms(prec ) = 0.15676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.3809 1.5683 1.5683 0.9273 0.9273 0.7693 0.7693 0.5897 0.4289 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36432.26824784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92383953
PAW double counting = 34704.32600942 -34034.65216385
entropy T*S EENTRO = -0.02743246
eigenvalues EBANDS = -2586.21171035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39769525 eV
energy without entropy = -444.37026279 energy(sigma->0) = -444.38855109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5355110E-02 (-0.1224743E-02)
number of electron 325.9999868 magnetization
augmentation part 9.1204745 magnetization
Broyden mixing:
rms(total) = 0.78967E-01 rms(broyden)= 0.78294E-01
rms(prec ) = 0.86976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.5906 1.7793 1.7793 0.9806 0.9806 0.7876 0.7876 0.7553 0.7553 0.4281
0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36436.82935391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02572269
PAW double counting = 34780.09072386 -34110.44427586
entropy T*S EENTRO = -0.02813710
eigenvalues EBANDS = -2581.72974033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40305036 eV
energy without entropy = -444.37491325 energy(sigma->0) = -444.39367132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1290164E-01 (-0.9790346E-02)
number of electron 325.9999869 magnetization
augmentation part 9.1709410 magnetization
Broyden mixing:
rms(total) = 0.67411E-01 rms(broyden)= 0.65491E-01
rms(prec ) = 0.72151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.4800 2.1146 1.5806 1.5806 0.9238 0.9238 0.8293 0.8293 0.6389 0.6389
0.4280 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36443.79927178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19642323
PAW double counting = 34880.04029795 -34210.42422349
entropy T*S EENTRO = -0.01966462
eigenvalues EBANDS = -2574.92152359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41595200 eV
energy without entropy = -444.39628738 energy(sigma->0) = -444.40939713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4448665E-02 (-0.4118148E-03)
number of electron 325.9999868 magnetization
augmentation part 9.1559401 magnetization
Broyden mixing:
rms(total) = 0.29935E-01 rms(broyden)= 0.29929E-01
rms(prec ) = 0.32975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.6021 1.8867 1.5623 1.5623 1.0038 1.0038 0.8236 0.8236 0.6681 0.6275
0.6275 0.4281 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36444.84657925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21598858
PAW double counting = 34886.15306426 -34216.54821333
entropy T*S EENTRO = -0.01889467
eigenvalues EBANDS = -2573.88777658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42040067 eV
energy without entropy = -444.40150600 energy(sigma->0) = -444.41410244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3329542E-03 (-0.1462194E-03)
number of electron 325.9999868 magnetization
augmentation part 9.1492851 magnetization
Broyden mixing:
rms(total) = 0.15824E-01 rms(broyden)= 0.15781E-01
rms(prec ) = 0.17747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.4562 2.2507 1.5467 1.5467 1.0070 1.0070 1.1499 1.1499 0.7664 0.7664
0.6336 0.6336 0.4281 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36445.73253538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24612852
PAW double counting = 34903.31102003 -34233.71762065
entropy T*S EENTRO = -0.01949651
eigenvalues EBANDS = -2573.02023993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42073362 eV
energy without entropy = -444.40123711 energy(sigma->0) = -444.41423478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1147624E-02 (-0.5001379E-04)
number of electron 325.9999868 magnetization
augmentation part 9.1456751 magnetization
Broyden mixing:
rms(total) = 0.66288E-02 rms(broyden)= 0.65526E-02
rms(prec ) = 0.78666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.5412 2.1551 1.5501 1.5501 1.5174 1.5174 0.9861 0.9029 0.9029 0.7711
0.7711 0.6298 0.6298 0.4281 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36446.78932297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26500183
PAW double counting = 34906.34524488 -34236.75389014
entropy T*S EENTRO = -0.01994695
eigenvalues EBANDS = -2571.98097819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42188124 eV
energy without entropy = -444.40193429 energy(sigma->0) = -444.41523226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.9244413E-03 (-0.2257047E-04)
number of electron 325.9999868 magnetization
augmentation part 9.1447946 magnetization
Broyden mixing:
rms(total) = 0.61204E-02 rms(broyden)= 0.61070E-02
rms(prec ) = 0.69533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
3.2672 2.5587 1.8531 1.8531 1.1941 1.1941 0.8904 0.8904 1.0063 1.0063
0.7699 0.7699 0.6370 0.6370 0.4281 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36447.38149775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27300407
PAW double counting = 34902.13030000 -34232.53812487
entropy T*S EENTRO = -0.02015255
eigenvalues EBANDS = -2571.39834490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42280569 eV
energy without entropy = -444.40265314 energy(sigma->0) = -444.41608817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1066703E-02 (-0.1926955E-04)
number of electron 325.9999868 magnetization
augmentation part 9.1494568 magnetization
Broyden mixing:
rms(total) = 0.15599E-01 rms(broyden)= 0.15567E-01
rms(prec ) = 0.17299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
3.0009 2.2823 1.7823 1.7823 1.6592 1.1470 1.1470 0.9946 0.9946 0.7731
0.7731 0.8712 0.8712 0.6341 0.6341 0.4281 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36448.29465121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27775101
PAW double counting = 34898.18703405 -34228.59634680
entropy T*S EENTRO = -0.01945691
eigenvalues EBANDS = -2570.49021283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42387239 eV
energy without entropy = -444.40441548 energy(sigma->0) = -444.41738675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5447491E-04 (-0.1779945E-04)
number of electron 325.9999868 magnetization
augmentation part 9.1436344 magnetization
Broyden mixing:
rms(total) = 0.27564E-02 rms(broyden)= 0.24138E-02
rms(prec ) = 0.27255E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
3.0060 2.2085 1.7541 1.7541 1.3533 1.3533 1.2371 0.9629 0.9629 0.9125
0.9125 0.7605 0.7605 0.8270 0.6336 0.6336 0.3205 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36448.38892674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28269939
PAW double counting = 34901.43410043 -34231.84725518
entropy T*S EENTRO = -0.02055683
eigenvalues EBANDS = -2570.39588929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42381791 eV
energy without entropy = -444.40326108 energy(sigma->0) = -444.41696564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3670233E-03 (-0.4595754E-05)
number of electron 325.9999868 magnetization
augmentation part 9.1436393 magnetization
Broyden mixing:
rms(total) = 0.24915E-02 rms(broyden)= 0.24882E-02
rms(prec ) = 0.28073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
2.9717 2.5964 2.5964 1.7296 1.7296 1.0419 1.0419 1.1196 1.1196 1.1287
0.9699 0.9699 0.7742 0.7742 0.8456 0.3205 0.4281 0.6334 0.6334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36448.63128215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28620814
PAW double counting = 34903.57860106 -34233.99256392
entropy T*S EENTRO = -0.02047302
eigenvalues EBANDS = -2570.15668536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42418494 eV
energy without entropy = -444.40371191 energy(sigma->0) = -444.41736060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4822286E-03 (-0.1074202E-04)
number of electron 325.9999868 magnetization
augmentation part 9.1406235 magnetization
Broyden mixing:
rms(total) = 0.40650E-02 rms(broyden)= 0.40256E-02
rms(prec ) = 0.44301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
3.3447 2.5555 2.2677 2.2677 1.6271 1.6271 1.0143 1.0143 1.1421 1.1421
0.9066 0.9066 0.9272 0.7647 0.7647 0.3205 0.4281 0.6331 0.6331 0.7114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36449.20213263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29446646
PAW double counting = 34908.52379082 -34238.93978244
entropy T*S EENTRO = -0.02092544
eigenvalues EBANDS = -2569.59209424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42466717 eV
energy without entropy = -444.40374173 energy(sigma->0) = -444.41769202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1463727E-03 (-0.2670322E-05)
number of electron 325.9999868 magnetization
augmentation part 9.1429599 magnetization
Broyden mixing:
rms(total) = 0.13918E-02 rms(broyden)= 0.13376E-02
rms(prec ) = 0.15227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
5.3015 2.7384 2.2664 1.8321 1.8321 1.3937 1.3937 1.0599 1.0599 0.9449
0.9449 1.0128 1.0128 1.0058 0.7680 0.7680 0.3205 0.4281 0.6322 0.6322
0.7085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36449.37276535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29018117
PAW double counting = 34905.08799608 -34235.50225900
entropy T*S EENTRO = -0.02052575
eigenvalues EBANDS = -2569.41945100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42481354 eV
energy without entropy = -444.40428779 energy(sigma->0) = -444.41797162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.9657545E-04 (-0.3077386E-05)
number of electron 325.9999868 magnetization
augmentation part 9.1426269 magnetization
Broyden mixing:
rms(total) = 0.89754E-03 rms(broyden)= 0.89153E-03
rms(prec ) = 0.94727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
5.5036 2.7480 1.9794 1.8507 1.8507 1.3482 1.3482 1.4603 1.0505 1.0505
0.9411 0.9411 0.9530 0.9530 0.7684 0.7684 0.3205 0.4281 0.6318 0.6318
0.6120 0.6120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36449.57973082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29167402
PAW double counting = 34904.58588130 -34235.00023343
entropy T*S EENTRO = -0.02064707
eigenvalues EBANDS = -2569.21386443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42491011 eV
energy without entropy = -444.40426305 energy(sigma->0) = -444.41802776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1459372E-04 (-0.4149258E-06)
number of electron 325.9999868 magnetization
augmentation part 9.1429098 magnetization
Broyden mixing:
rms(total) = 0.62919E-03 rms(broyden)= 0.62668E-03
rms(prec ) = 0.68349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
5.6934 2.6884 2.3431 2.3431 1.5945 1.5945 1.5229 1.0055 1.0055 1.0781
1.0781 0.9483 0.9483 0.9678 0.9386 0.9386 0.7691 0.7691 0.3205 0.4281
0.6324 0.6324 0.6789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36449.60266365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29133444
PAW double counting = 34903.90303080 -34234.31689298
entropy T*S EENTRO = -0.02058641
eigenvalues EBANDS = -2569.19115721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42492471 eV
energy without entropy = -444.40433830 energy(sigma->0) = -444.41806257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2578282E-04 (-0.8639112E-06)
number of electron 325.9999868 magnetization
augmentation part 9.1437268 magnetization
Broyden mixing:
rms(total) = 0.20867E-02 rms(broyden)= 0.20790E-02
rms(prec ) = 0.23154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
6.0818 2.7546 2.3657 2.3657 1.6753 1.6753 1.8290 1.0093 1.0093 1.1644
1.1644 0.9433 0.9433 0.3205 0.4281 0.7688 0.7688 1.0132 0.9051 0.9051
0.6318 0.6318 0.7588 0.7588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36449.61574493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28972179
PAW double counting = 34902.26506684 -34232.67750358
entropy T*S EENTRO = -0.02045013
eigenvalues EBANDS = -2569.17805079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42495049 eV
energy without entropy = -444.40450036 energy(sigma->0) = -444.41813378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.8878815E-05 (-0.2188928E-06)
number of electron 325.9999868 magnetization
augmentation part 9.1437268 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.63013610
-Hartree energ DENC = -36449.63192352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28996827
PAW double counting = 34902.12359757 -34232.53605022
entropy T*S EENTRO = -0.02056127
eigenvalues EBANDS = -2569.16200050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42495937 eV
energy without entropy = -444.40439810 energy(sigma->0) = -444.41810561
--------------------------------------------------------------------------------------------------------
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 -89.5771 2 -89.6261 3 -89.5770 4 -89.5918 5 -89.7171
6 -89.7377 7 -89.4527 8 -89.9227 9 -89.4581 10 -89.9148
11 -90.5637 12 -89.5529 13 -89.5929 14 -89.5542 15 -89.6289
16 -89.7159 17 -89.7165 18 -89.5656 19 -89.9147 20 -89.5675
21 -89.9231 22 -89.5742 23 -89.6328 24 -89.5751 25 -89.5904
26 -89.8644 27 -89.6920 28 -89.4337 29 -89.9231 30 -89.4388
31 -89.9139 32 -89.5557 33 -89.5909 34 -89.5563 35 -89.6358
36 -89.6761 37 -89.8524 38 -89.5918 39 -89.9134 40 -89.5946
41 -89.9222 42 -90.5464 43 -76.5739 44 -76.5901 45 -76.7158
46 -76.7212 47 -76.5187 48 -76.3266 49 -76.7204 50 -76.7178
51 -76.3024 52 -76.5318 53 -76.7153 54 -76.7191 55 -76.5562
56 -76.5569 57 -76.7208 58 -76.7150 59 -39.8080 60 -40.0238
61 -40.0546 62 -39.7472 63 -40.1834 64 -40.0536 65 -40.0265
66 -40.2032 67 -39.7164 68 -40.0268 69 -40.0539 70 -39.7189
71 -40.0543 72 -40.0233 73 -38.6393 74 -68.4810 75 -80.9094
76 -80.5926 77 -80.6133 78 -80.9807 79 -80.0109 80 -79.7613
E-fermi : -0.5330 XC(G=0): -5.5708 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2652 2.00000
2 -25.2136 2.00000
3 -24.6354 2.00000
4 -24.6280 2.00000
5 -24.2020 2.00000
6 -21.4567 2.00000
7 -21.4133 2.00000
8 -21.3514 2.00000
9 -20.9355 2.00000
10 -20.9249 2.00000
11 -20.9244 2.00000
12 -20.9208 2.00000
13 -20.9200 2.00000
14 -20.7848 2.00000
15 -20.7536 2.00000
16 -20.7141 2.00000
17 -20.6166 2.00000
18 -20.5933 2.00000
19 -20.5488 2.00000
20 -20.4846 2.00000
21 -20.4236 2.00000
22 -20.2130 2.00000
23 -16.5109 2.00000
24 -12.1053 2.00000
25 -11.4368 2.00000
26 -11.1159 2.00000
27 -11.0302 2.00000
28 -10.7332 2.00000
29 -10.7162 2.00000
30 -10.4805 2.00000
31 -10.4164 2.00000
32 -10.2185 2.00000
33 -10.1879 2.00000
34 -10.0807 2.00000
35 -10.0648 2.00000
36 -9.9756 2.00000
37 -9.9734 2.00000
38 -9.8322 2.00000
39 -9.8014 2.00000
40 -9.7833 2.00000
41 -9.5086 2.00000
42 -9.4677 2.00000
43 -9.3887 2.00000
44 -9.3735 2.00000
45 -9.2331 2.00000
46 -9.1285 2.00000
47 -9.0625 2.00000
48 -8.9010 2.00000
49 -8.8280 2.00000
50 -8.6831 2.00000
51 -8.6181 2.00000
52 -8.4881 2.00000
53 -8.4342 2.00000
54 -8.2395 2.00000
55 -8.1444 2.00000
56 -8.0368 2.00000
57 -7.9187 2.00000
58 -7.7629 2.00000
59 -7.5860 2.00000
60 -7.5502 2.00000
61 -7.4675 2.00000
62 -7.4363 2.00000
63 -7.3701 2.00000
64 -7.3493 2.00000
65 -7.1254 2.00000
66 -7.0526 2.00000
67 -6.9863 2.00000
68 -6.8950 2.00000
69 -6.8741 2.00000
70 -6.7846 2.00000
71 -6.7251 2.00000
72 -6.6628 2.00000
73 -6.6061 2.00000
74 -6.5824 2.00000
75 -6.5736 2.00000
76 -6.5165 2.00000
77 -6.4396 2.00000
78 -6.3370 2.00000
79 -6.1650 2.00000
80 -6.0932 2.00000
81 -6.0325 2.00000
82 -5.9315 2.00000
83 -5.7908 2.00000
84 -5.7765 2.00000
85 -5.6095 2.00000
86 -5.5774 2.00000
87 -5.5170 2.00000
88 -5.4900 2.00000
89 -5.4455 2.00000
90 -5.4317 2.00000
91 -5.3156 2.00000
92 -5.2348 2.00000
93 -5.2049 2.00000
94 -5.1537 2.00000
95 -5.0560 2.00000
96 -4.9241 2.00000
97 -4.9111 2.00000
98 -4.8311 2.00000
99 -4.7637 2.00000
100 -4.7438 2.00000
101 -4.7427 2.00000
102 -4.7362 2.00000
103 -4.5804 2.00000
104 -4.5577 2.00000
105 -4.5029 2.00000
106 -4.4541 2.00000
107 -4.4383 2.00000
108 -4.4138 2.00000
109 -4.4072 2.00000
110 -4.3752 2.00000
111 -4.3390 2.00000
112 -4.3201 2.00000
113 -4.3086 2.00000
114 -4.2668 2.00000
115 -4.2234 2.00000
116 -4.1838 2.00000
117 -4.1540 2.00000
118 -4.1469 2.00000
119 -4.0885 2.00000
120 -3.9687 2.00000
121 -3.9328 2.00000
122 -3.9122 2.00000
123 -3.8412 2.00000
124 -3.8384 2.00000
125 -3.7591 2.00000
126 -3.5329 2.00000
127 -3.4846 2.00000
128 -3.4651 2.00000
129 -3.4566 2.00000
130 -3.3720 2.00000
131 -3.3061 2.00000
132 -3.2754 2.00000
133 -3.2270 2.00000
134 -3.2073 2.00000
135 -3.1931 2.00000
136 -2.9397 2.00000
137 -2.9011 2.00000
138 -2.5420 2.00000
139 -2.4179 2.00000
140 -2.3891 2.00000
141 -2.3172 2.00000
142 -2.3053 2.00000
143 -2.2105 2.00000
144 -2.2033 2.00000
145 -2.0838 2.00000
146 -2.0741 2.00000
147 -2.0593 2.00000
148 -2.0376 2.00000
149 -1.9943 2.00000
150 -1.9867 2.00000
151 -1.9626 2.00000
152 -1.9090 2.00000
153 -1.8555 2.00000
154 -1.8315 2.00000
155 -1.7063 2.00000
156 -1.6886 2.00000
157 -1.5434 2.00000
158 -1.5305 2.00000
159 -1.4059 2.00000
160 -1.1918 2.00003
161 -0.9983 2.00485
162 -0.7332 2.05052
163 -0.4583 0.41449
164 -0.4174 0.18010
165 0.5597 -0.00000
166 0.8865 -0.00000
167 0.8917 -0.00000
168 0.9532 -0.00000
169 0.9582 -0.00000
170 0.9624 -0.00000
171 1.1319 -0.00000
172 1.1629 -0.00000
173 1.1895 -0.00000
174 1.2496 -0.00000
175 1.2964 -0.00000
176 1.4641 -0.00000
177 1.4786 -0.00000
178 1.6267 -0.00000
179 1.7781 -0.00000
180 1.8166 -0.00000
181 1.9470 -0.00000
182 1.9501 -0.00000
183 2.3205 -0.00000
184 2.3273 -0.00000
185 2.4011 -0.00000
186 2.4777 -0.00000
187 2.4812 -0.00000
188 2.5196 -0.00000
189 2.6478 -0.00000
190 2.6965 -0.00000
191 2.7058 -0.00000
192 2.7365 -0.00000
193 2.7693 -0.00000
194 2.7791 -0.00000
195 2.7909 -0.00000
196 3.0634 -0.00000
197 3.0716 -0.00000
198 3.1465 -0.00000
199 3.2324 -0.00000
200 3.4146 -0.00000
201 3.4261 -0.00000
202 3.4308 -0.00000
203 3.4554 -0.00000
204 3.4579 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2626 2.00000
2 -25.2149 2.00000
3 -24.6349 2.00000
4 -24.6275 2.00000
5 -24.2013 2.00000
6 -21.2991 2.00000
7 -21.2978 2.00000
8 -21.2661 2.00000
9 -21.2647 2.00000
10 -21.1912 2.00000
11 -21.1673 2.00000
12 -20.9350 2.00000
13 -20.7036 2.00000
14 -20.6406 2.00000
15 -20.6048 2.00000
16 -20.6040 2.00000
17 -20.5833 2.00000
18 -20.5649 2.00000
19 -20.5636 2.00000
20 -20.5468 2.00000
21 -20.3888 2.00000
22 -20.3508 2.00000
23 -16.5104 2.00000
24 -11.5812 2.00000
25 -11.5696 2.00000
26 -10.9882 2.00000
27 -10.9398 2.00000
28 -10.7793 2.00000
29 -10.6840 2.00000
30 -10.5798 2.00000
31 -10.5631 2.00000
32 -10.5374 2.00000
33 -10.4000 2.00000
34 -10.3351 2.00000
35 -10.2589 2.00000
36 -10.1247 2.00000
37 -10.0586 2.00000
38 -10.0269 2.00000
39 -9.9881 2.00000
40 -9.5984 2.00000
41 -9.5669 2.00000
42 -9.4261 2.00000
43 -9.3695 2.00000
44 -9.2980 2.00000
45 -9.2372 2.00000
46 -9.1358 2.00000
47 -9.1331 2.00000
48 -9.0948 2.00000
49 -9.0593 2.00000
50 -8.5865 2.00000
51 -8.4569 2.00000
52 -8.4017 2.00000
53 -8.2020 2.00000
54 -8.1993 2.00000
55 -8.1148 2.00000
56 -8.0466 2.00000
57 -7.9860 2.00000
58 -7.8186 2.00000
59 -7.6080 2.00000
60 -7.3606 2.00000
61 -7.3255 2.00000
62 -7.2700 2.00000
63 -7.2645 2.00000
64 -7.1774 2.00000
65 -7.1486 2.00000
66 -7.1248 2.00000
67 -7.0036 2.00000
68 -6.9046 2.00000
69 -6.8903 2.00000
70 -6.6187 2.00000
71 -6.6027 2.00000
72 -6.5105 2.00000
73 -6.4197 2.00000
74 -6.3969 2.00000
75 -6.2931 2.00000
76 -6.1475 2.00000
77 -5.9655 2.00000
78 -5.8404 2.00000
79 -5.8096 2.00000
80 -5.7946 2.00000
81 -5.7473 2.00000
82 -5.7290 2.00000
83 -5.6478 2.00000
84 -5.6361 2.00000
85 -5.6005 2.00000
86 -5.5065 2.00000
87 -5.4380 2.00000
88 -5.4119 2.00000
89 -5.2519 2.00000
90 -5.2099 2.00000
91 -5.1972 2.00000
92 -5.1793 2.00000
93 -5.1168 2.00000
94 -5.1058 2.00000
95 -5.0975 2.00000
96 -4.9683 2.00000
97 -4.9449 2.00000
98 -4.9342 2.00000
99 -4.8984 2.00000
100 -4.8428 2.00000
101 -4.7795 2.00000
102 -4.7538 2.00000
103 -4.7291 2.00000
104 -4.6915 2.00000
105 -4.6611 2.00000
106 -4.6342 2.00000
107 -4.5675 2.00000
108 -4.5127 2.00000
109 -4.4386 2.00000
110 -4.3749 2.00000
111 -4.3531 2.00000
112 -4.3381 2.00000
113 -4.3139 2.00000
114 -4.3013 2.00000
115 -4.2480 2.00000
116 -4.2212 2.00000
117 -4.2066 2.00000
118 -4.1127 2.00000
119 -4.0858 2.00000
120 -4.0418 2.00000
121 -3.9815 2.00000
122 -3.9590 2.00000
123 -3.8546 2.00000
124 -3.8106 2.00000
125 -3.7274 2.00000
126 -3.6982 2.00000
127 -3.6502 2.00000
128 -3.6437 2.00000
129 -3.5791 2.00000
130 -3.5675 2.00000
131 -3.4446 2.00000
132 -3.4000 2.00000
133 -3.2290 2.00000
134 -3.1956 2.00000
135 -3.1102 2.00000
136 -3.0859 2.00000
137 -3.0093 2.00000
138 -3.0063 2.00000
139 -2.8517 2.00000
140 -2.8344 2.00000
141 -2.8248 2.00000
142 -2.7820 2.00000
143 -2.6664 2.00000
144 -2.6213 2.00000
145 -2.5378 2.00000
146 -2.4620 2.00000
147 -2.3951 2.00000
148 -2.3160 2.00000
149 -2.1901 2.00000
150 -2.0749 2.00000
151 -2.0721 2.00000
152 -1.9749 2.00000
153 -1.9623 2.00000
154 -1.9284 2.00000
155 -1.9165 2.00000
156 -1.7861 2.00000
157 -1.7758 2.00000
158 -1.6933 2.00000
159 -1.6683 2.00000
160 -1.6126 2.00000
161 -1.5979 2.00000
162 -1.4610 2.00000
163 -1.4465 2.00000
164 -0.4571 0.40595
165 0.6249 -0.00000
166 0.6326 -0.00000
167 1.0995 -0.00000
168 1.1012 -0.00000
169 1.8031 -0.00000
170 1.8145 -0.00000
171 1.8593 -0.00000
172 1.8665 -0.00000
173 1.8879 -0.00000
174 1.8950 -0.00000
175 2.0450 -0.00000
176 2.0508 -0.00000
177 2.2438 -0.00000
178 2.2562 -0.00000
179 2.4381 -0.00000
180 2.4486 -0.00000
181 2.5133 -0.00000
182 2.5178 -0.00000
183 2.6173 -0.00000
184 2.6286 -0.00000
185 2.6365 -0.00000
186 2.6517 -0.00000
187 2.6545 -0.00000
188 2.6684 -0.00000
189 2.8573 -0.00000
190 2.8600 -0.00000
191 2.8906 -0.00000
192 2.9021 -0.00000
193 3.0653 -0.00000
194 3.0881 -0.00000
195 3.5906 -0.00000
196 3.5970 -0.00000
197 3.6651 -0.00000
198 3.6749 -0.00000
199 3.7436 -0.00000
200 3.7478 -0.00000
201 3.7600 -0.00000
202 3.7672 -0.00000
203 3.8744 -0.00000
204 3.8862 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2646 2.00000
2 -25.2129 2.00000
3 -24.6350 2.00000
4 -24.6279 2.00000
5 -24.2018 2.00000
6 -21.4402 2.00000
7 -21.4307 2.00000
8 -21.3509 2.00000
9 -20.9347 2.00000
10 -20.9244 2.00000
11 -20.9239 2.00000
12 -20.9211 2.00000
13 -20.9203 2.00000
14 -20.7848 2.00000
15 -20.7534 2.00000
16 -20.7183 2.00000
17 -20.6172 2.00000
18 -20.5919 2.00000
19 -20.5433 2.00000
20 -20.4625 2.00000
21 -20.4439 2.00000
22 -20.2143 2.00000
23 -16.5108 2.00000
24 -11.8557 2.00000
25 -11.8264 2.00000
26 -11.2245 2.00000
27 -11.1944 2.00000
28 -10.6318 2.00000
29 -10.5633 2.00000
30 -10.3020 2.00000
31 -10.1883 2.00000
32 -10.0800 2.00000
33 -10.0761 2.00000
34 -10.0161 2.00000
35 -9.9693 2.00000
36 -9.9109 2.00000
37 -9.8912 2.00000
38 -9.8710 2.00000
39 -9.8408 2.00000
40 -9.8110 2.00000
41 -9.7962 2.00000
42 -9.5263 2.00000
43 -9.4833 2.00000
44 -9.4104 2.00000
45 -9.3955 2.00000
46 -9.1184 2.00000
47 -9.0875 2.00000
48 -9.0346 2.00000
49 -9.0031 2.00000
50 -8.6935 2.00000
51 -8.5658 2.00000
52 -8.5255 2.00000
53 -8.5102 2.00000
54 -8.2072 2.00000
55 -8.0874 2.00000
56 -8.0102 2.00000
57 -8.0084 2.00000
58 -7.9666 2.00000
59 -7.7208 2.00000
60 -7.4918 2.00000
61 -7.4766 2.00000
62 -7.3877 2.00000
63 -7.2389 2.00000
64 -7.1188 2.00000
65 -7.0416 2.00000
66 -7.0166 2.00000
67 -6.8903 2.00000
68 -6.7862 2.00000
69 -6.7128 2.00000
70 -6.6405 2.00000
71 -6.6012 2.00000
72 -6.5933 2.00000
73 -6.5865 2.00000
74 -6.5741 2.00000
75 -6.5586 2.00000
76 -6.5320 2.00000
77 -6.3842 2.00000
78 -6.3645 2.00000
79 -6.2315 2.00000
80 -6.1372 2.00000
81 -6.0173 2.00000
82 -5.9067 2.00000
83 -5.8566 2.00000
84 -5.8363 2.00000
85 -5.8058 2.00000
86 -5.5543 2.00000
87 -5.5383 2.00000
88 -5.5011 2.00000
89 -5.4465 2.00000
90 -5.2738 2.00000
91 -5.2041 2.00000
92 -5.1829 2.00000
93 -5.1662 2.00000
94 -5.1622 2.00000
95 -5.1557 2.00000
96 -5.1350 2.00000
97 -5.0893 2.00000
98 -4.9932 2.00000
99 -4.9782 2.00000
100 -4.8892 2.00000
101 -4.8696 2.00000
102 -4.7772 2.00000
103 -4.6527 2.00000
104 -4.5715 2.00000
105 -4.5349 2.00000
106 -4.5282 2.00000
107 -4.5200 2.00000
108 -4.5011 2.00000
109 -4.4132 2.00000
110 -4.3695 2.00000
111 -4.3268 2.00000
112 -4.2995 2.00000
113 -4.2917 2.00000
114 -4.2617 2.00000
115 -4.2525 2.00000
116 -4.2002 2.00000
117 -4.1707 2.00000
118 -4.1280 2.00000
119 -4.0764 2.00000
120 -4.0487 2.00000
121 -4.0293 2.00000
122 -3.9803 2.00000
123 -3.7491 2.00000
124 -3.7122 2.00000
125 -3.3905 2.00000
126 -3.3666 2.00000
127 -3.3408 2.00000
128 -3.3208 2.00000
129 -3.2078 2.00000
130 -3.1983 2.00000
131 -3.1798 2.00000
132 -3.1740 2.00000
133 -3.1577 2.00000
134 -3.1146 2.00000
135 -2.9034 2.00000
136 -2.8923 2.00000
137 -2.7199 2.00000
138 -2.6928 2.00000
139 -2.5887 2.00000
140 -2.5450 2.00000
141 -2.5218 2.00000
142 -2.4635 2.00000
143 -2.4344 2.00000
144 -2.4127 2.00000
145 -2.3786 2.00000
146 -2.3159 2.00000
147 -2.1773 2.00000
148 -2.0290 2.00000
149 -1.9894 2.00000
150 -1.9553 2.00000
151 -1.9349 2.00000
152 -1.8305 2.00000
153 -1.8095 2.00000
154 -1.7241 2.00000
155 -1.7146 2.00000
156 -1.4097 2.00000
157 -1.4000 2.00000
158 -1.3437 2.00000
159 -1.3290 2.00000
160 -0.9954 2.00515
161 -0.9857 2.00624
162 -0.8551 2.04517
163 -0.7946 2.06901
164 -0.4578 0.41062
165 0.6001 -0.00000
166 0.6606 -0.00000
167 1.2102 -0.00000
168 1.2159 -0.00000
169 1.2473 -0.00000
170 1.2503 -0.00000
171 1.3065 -0.00000
172 1.3386 -0.00000
173 1.3409 -0.00000
174 1.3443 -0.00000
175 1.3723 -0.00000
176 1.3766 -0.00000
177 1.4316 -0.00000
178 1.4444 -0.00000
179 1.7535 -0.00000
180 1.7661 -0.00000
181 1.8972 -0.00000
182 1.9584 -0.00000
183 1.9974 -0.00000
184 2.0573 -0.00000
185 2.0936 -0.00000
186 2.1232 -0.00000
187 2.2370 -0.00000
188 2.2434 -0.00000
189 2.3478 -0.00000
190 2.3646 -0.00000
191 2.6144 -0.00000
192 2.7141 -0.00000
193 2.7298 -0.00000
194 2.7360 -0.00000
195 2.7659 -0.00000
196 2.7817 -0.00000
197 2.8546 -0.00000
198 2.8852 -0.00000
199 3.1464 -0.00000
200 3.2258 -0.00000
201 3.3392 -0.00000
202 3.4045 -0.00000
203 3.4104 -0.00000
204 3.4209 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2627 2.00000
2 -25.2152 2.00000
3 -24.6353 2.00000
4 -24.6275 2.00000
5 -24.2017 2.00000
6 -21.2862 2.00000
7 -21.2851 2.00000
8 -21.2805 2.00000
9 -21.2788 2.00000
10 -21.1914 2.00000
11 -21.1674 2.00000
12 -20.9350 2.00000
13 -20.7071 2.00000
14 -20.6449 2.00000
15 -20.5910 2.00000
16 -20.5905 2.00000
17 -20.5789 2.00000
18 -20.5775 2.00000
19 -20.5759 2.00000
20 -20.5410 2.00000
21 -20.3905 2.00000
22 -20.3518 2.00000
23 -16.5105 2.00000
24 -11.3484 2.00000
25 -11.3438 2.00000
26 -11.3295 2.00000
27 -11.3066 2.00000
28 -10.8327 2.00000
29 -10.8309 2.00000
30 -10.7542 2.00000
31 -10.7343 2.00000
32 -10.4011 2.00000
33 -10.2859 2.00000
34 -10.1705 2.00000
35 -10.1655 2.00000
36 -9.9221 2.00000
37 -9.6901 2.00000
38 -9.6058 2.00000
39 -9.5914 2.00000
40 -9.5834 2.00000
41 -9.5807 2.00000
42 -9.5601 2.00000
43 -9.5526 2.00000
44 -9.3364 2.00000
45 -9.2952 2.00000
46 -9.1811 2.00000
47 -9.1620 2.00000
48 -9.1437 2.00000
49 -9.1164 2.00000
50 -9.0273 2.00000
51 -8.9777 2.00000
52 -8.5905 2.00000
53 -8.1326 2.00000
54 -7.9702 2.00000
55 -7.9646 2.00000
56 -7.9592 2.00000
57 -7.9539 2.00000
58 -7.9227 2.00000
59 -7.8061 2.00000
60 -7.6652 2.00000
61 -7.4288 2.00000
62 -7.2034 2.00000
63 -7.0968 2.00000
64 -7.0026 2.00000
65 -6.9438 2.00000
66 -6.7814 2.00000
67 -6.7588 2.00000
68 -6.7490 2.00000
69 -6.6548 2.00000
70 -6.6015 2.00000
71 -6.5864 2.00000
72 -6.5754 2.00000
73 -6.5443 2.00000
74 -6.4869 2.00000
75 -6.2716 2.00000
76 -6.2349 2.00000
77 -6.2264 2.00000
78 -6.2065 2.00000
79 -5.9298 2.00000
80 -5.8356 2.00000
81 -5.8227 2.00000
82 -5.8028 2.00000
83 -5.7638 2.00000
84 -5.6343 2.00000
85 -5.5389 2.00000
86 -5.4879 2.00000
87 -5.4558 2.00000
88 -5.3175 2.00000
89 -5.2761 2.00000
90 -5.2759 2.00000
91 -5.2465 2.00000
92 -5.1416 2.00000
93 -5.0975 2.00000
94 -5.0797 2.00000
95 -4.9584 2.00000
96 -4.9563 2.00000
97 -4.9180 2.00000
98 -4.9117 2.00000
99 -4.8739 2.00000
100 -4.8610 2.00000
101 -4.8302 2.00000
102 -4.8182 2.00000
103 -4.7574 2.00000
104 -4.7349 2.00000
105 -4.6605 2.00000
106 -4.6163 2.00000
107 -4.6001 2.00000
108 -4.5586 2.00000
109 -4.3990 2.00000
110 -4.3534 2.00000
111 -4.3286 2.00000
112 -4.2049 2.00000
113 -4.1043 2.00000
114 -4.0857 2.00000
115 -4.0794 2.00000
116 -4.0763 2.00000
117 -4.0544 2.00000
118 -3.9872 2.00000
119 -3.9178 2.00000
120 -3.8580 2.00000
121 -3.8368 2.00000
122 -3.8262 2.00000
123 -3.8068 2.00000
124 -3.7977 2.00000
125 -3.7615 2.00000
126 -3.7411 2.00000
127 -3.7250 2.00000
128 -3.6909 2.00000
129 -3.6230 2.00000
130 -3.6111 2.00000
131 -3.5626 2.00000
132 -3.5066 2.00000
133 -3.3937 2.00000
134 -3.3906 2.00000
135 -3.3409 2.00000
136 -3.2770 2.00000
137 -3.0767 2.00000
138 -3.0362 2.00000
139 -3.0134 2.00000
140 -3.0031 2.00000
141 -2.6887 2.00000
142 -2.6864 2.00000
143 -2.6268 2.00000
144 -2.6174 2.00000
145 -2.5416 2.00000
146 -2.3157 2.00000
147 -2.2987 2.00000
148 -2.2708 2.00000
149 -2.2576 2.00000
150 -2.2023 2.00000
151 -2.1971 2.00000
152 -2.1711 2.00000
153 -2.1590 2.00000
154 -2.1233 2.00000
155 -2.1007 2.00000
156 -1.6896 2.00000
157 -1.6550 2.00000
158 -1.5983 2.00000
159 -1.5721 2.00000
160 -1.4993 2.00000
161 -1.4776 2.00000
162 -1.4600 2.00000
163 -1.4342 2.00000
164 -0.4573 0.40787
165 1.4049 -0.00000
166 1.4089 -0.00000
167 1.4136 -0.00000
168 1.4213 -0.00000
169 1.4806 -0.00000
170 1.4941 -0.00000
171 1.5134 -0.00000
172 1.5198 -0.00000
173 1.5759 -0.00000
174 1.5893 -0.00000
175 1.6348 -0.00000
176 1.6384 -0.00000
177 2.0268 -0.00000
178 2.0287 -0.00000
179 2.0433 -0.00000
180 2.0481 -0.00000
181 2.3834 -0.00000
182 2.3884 -0.00000
183 2.3980 -0.00000
184 2.4107 -0.00000
185 2.9183 -0.00000
186 2.9198 -0.00000
187 2.9560 -0.00000
188 2.9794 -0.00000
189 3.0308 -0.00000
190 3.0350 -0.00000
191 3.0867 -0.00000
192 3.1197 -0.00000
193 3.3856 -0.00000
194 3.3942 -0.00000
195 3.3984 -0.00000
196 3.4053 -0.00000
197 3.5614 -0.00000
198 3.5821 -0.00000
199 3.5990 -0.00000
200 3.6155 -0.00000
201 4.0178 -0.00000
202 4.0218 -0.00000
203 4.0450 -0.00000
204 4.0463 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.162 26.738 0.001 0.001 0.000 0.003 0.002 0.000
26.738 37.315 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.291 -0.000 -0.000 8.001 -0.001 -0.000
0.001 0.002 -0.000 4.291 -0.000 -0.001 8.001 -0.000
0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.001
0.003 0.004 8.001 -0.001 -0.000 14.930 -0.001 -0.000
0.002 0.003 -0.001 8.001 -0.000 -0.001 14.930 -0.000
0.000 0.000 -0.000 -0.000 8.001 -0.000 -0.000 14.930
total augmentation occupancy for first ion, spin component: 1
5.534 -2.065 0.001 0.021 -0.001 0.002 -0.005 0.000
-2.065 0.884 -0.017 -0.027 0.001 0.002 0.006 -0.000
0.001 -0.017 2.978 0.003 0.009 -0.665 0.003 -0.003
0.021 -0.027 0.003 2.897 0.006 0.004 -0.649 -0.002
-0.001 0.001 0.009 0.006 2.873 -0.003 -0.002 -0.637
0.002 0.002 -0.665 0.004 -0.003 0.157 -0.002 0.001
-0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000
0.000 -0.000 -0.003 -0.002 -0.637 0.001 0.000 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27741.47986-33139.41871 27130.50347 55.44285 -56.82682 -158.05465
Hartree 32154.00013-26872.44776 31167.80145 49.58289 -55.97715 -99.78091
E(xc) -1327.78923 -1329.45414 -1327.27540 0.03757 0.03933 -0.21678
Local -64138.10571 55732.69613-62531.34536 -114.51325 113.29930 232.62369
n-local 898.40637 907.40560 907.97215 -1.50760 0.02923 -0.06975
augment -27.45739 -17.24455 -25.04314 0.39191 0.21148 5.47335
Kinetic 4551.65663 4555.39497 4512.84064 10.37809 -1.17796 18.62523
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2526851 -18.5118085 -19.9895479 -0.1875287 -0.4025955 -1.3998235
in kB -2.4777563 -14.1015033 -15.2271819 -0.1428514 -0.3066800 -1.0663256
external PRESSURE = -10.6021472 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.243E+00 0.139E+03 0.266E+01 0.225E+00 -.139E+03 -.308E+01 0.211E-01 0.516E+00 0.426E+00 0.302E-05 0.156E-02 0.150E-03
-.523E-01 0.792E+02 -.249E+01 0.646E-01 -.795E+02 0.214E+01 -.163E-01 0.264E+00 0.346E+00 -.544E-06 0.184E-03 -.222E-04
-.208E+00 0.139E+03 -.254E+01 0.174E+00 -.139E+03 0.297E+01 0.312E-01 0.520E+00 -.432E+00 -.328E-05 0.157E-02 -.196E-03
0.365E+00 0.848E+02 -.112E+01 -.387E+00 -.843E+02 0.106E+01 0.201E-01 -.459E+00 0.635E-01 -.105E-04 0.199E-03 0.228E-04
-.294E+01 -.337E+02 0.471E+02 0.369E+01 0.342E+02 -.492E+02 -.759E+00 -.488E+00 0.209E+01 -.604E-04 -.402E-02 -.394E-03
0.102E+02 -.431E+02 -.339E+02 -.104E+02 0.420E+02 0.358E+02 0.240E+00 0.105E+01 -.184E+01 0.535E-04 -.347E-02 0.897E-04
-.142E+01 0.252E+02 0.941E+00 0.137E+01 -.246E+02 -.160E+01 0.427E-01 -.673E+00 0.669E+00 -.200E-04 -.145E-02 0.118E-03
-.277E+01 0.207E+03 0.518E+02 0.278E+01 -.206E+03 -.534E+02 -.256E-02 -.110E+01 0.158E+01 0.786E-06 0.284E-02 -.273E-03
0.161E+01 0.247E+02 -.127E+01 -.149E+01 -.241E+02 0.188E+01 -.111E+00 -.573E+00 -.606E+00 0.125E-04 -.146E-02 -.165E-03
-.279E+01 0.208E+03 -.501E+02 0.279E+01 -.207E+03 0.517E+02 -.362E-03 -.133E+01 -.154E+01 -.426E-05 0.267E-02 -.768E-04
-.139E+02 -.347E+03 0.148E+02 0.170E+02 0.347E+03 -.134E+02 -.308E+01 0.181E-01 -.145E+01 -.136E-03 -.801E-02 -.485E-03
-.350E+00 0.138E+03 0.329E+01 0.329E+00 -.138E+03 -.355E+01 0.261E-01 0.261E+00 0.266E+00 0.989E-05 0.168E-02 0.152E-03
-.396E+00 0.847E+02 0.111E+01 0.420E+00 -.843E+02 -.105E+01 -.219E-01 -.448E+00 -.678E-01 0.132E-04 0.196E-03 -.275E-04
-.148E+00 0.137E+03 -.338E+01 0.129E+00 -.138E+03 0.363E+01 0.157E-01 0.276E+00 -.258E+00 -.867E-05 0.166E-02 -.111E-03
0.113E+00 0.789E+02 0.249E+01 -.119E+00 -.792E+02 -.214E+01 0.807E-02 0.268E+00 -.341E+00 -.596E-05 0.180E-03 0.295E-04
-.505E+01 -.422E+02 0.342E+02 0.499E+01 0.412E+02 -.360E+02 0.674E-01 0.100E+01 0.179E+01 -.470E-04 -.342E-02 -.197E-03
0.370E+01 -.321E+02 -.456E+02 -.418E+01 0.327E+02 0.478E+02 0.480E+00 -.611E+00 -.216E+01 0.800E-04 -.386E-02 0.411E-03
-.899E+00 0.202E+02 0.158E+01 0.102E+01 -.195E+02 -.189E+01 -.125E+00 -.696E+00 0.328E+00 -.122E-04 -.164E-02 0.181E-03
-.275E+01 0.209E+03 0.502E+02 0.275E+01 -.208E+03 -.517E+02 0.181E-02 -.133E+01 0.155E+01 0.116E-04 0.259E-02 0.882E-05
0.113E+01 0.198E+02 -.160E+01 -.129E+01 -.191E+02 0.191E+01 0.156E+00 -.646E+00 -.301E+00 0.152E-04 -.163E-02 -.133E-03
-.271E+01 0.207E+03 -.519E+02 0.271E+01 -.206E+03 0.535E+02 0.305E-02 -.111E+01 -.159E+01 0.566E-05 0.273E-02 0.322E-03
-.155E+00 0.139E+03 0.259E+01 0.141E+00 -.139E+03 -.304E+01 0.151E-01 0.498E+00 0.452E+00 0.139E-06 0.156E-02 0.151E-03
0.162E+00 0.803E+02 -.212E+01 -.167E+00 -.806E+02 0.181E+01 0.675E-02 0.266E+00 0.303E+00 0.156E-05 0.177E-03 -.388E-04
-.329E+00 0.139E+03 -.250E+01 0.292E+00 -.139E+03 0.294E+01 0.393E-01 0.503E+00 -.450E+00 0.328E-05 0.157E-02 -.189E-03
-.230E+00 0.849E+02 -.115E+01 0.264E+00 -.845E+02 0.107E+01 -.280E-01 -.427E+00 0.831E-01 0.105E-04 0.213E-03 0.179E-04
0.305E+01 -.772E+01 0.489E+02 -.272E+01 0.690E+01 -.517E+02 -.318E+00 0.797E+00 0.284E+01 0.105E-03 -.304E-02 0.223E-03
-.670E+01 -.423E+02 -.363E+02 0.655E+01 0.412E+02 0.381E+02 0.128E+00 0.111E+01 -.179E+01 -.520E-04 -.356E-02 0.209E-03
0.114E+01 0.272E+02 0.968E+00 -.117E+01 -.264E+02 -.177E+01 0.405E-01 -.814E+00 0.793E+00 0.601E-05 -.140E-02 0.114E-03
-.276E+01 0.207E+03 0.518E+02 0.275E+01 -.206E+03 -.533E+02 0.299E-02 -.111E+01 0.157E+01 0.264E-05 0.281E-02 -.258E-03
-.693E+00 0.267E+02 -.152E+01 0.794E+00 -.260E+02 0.227E+01 -.110E+00 -.745E+00 -.739E+00 -.218E-05 -.143E-02 -.150E-03
-.282E+01 0.209E+03 -.500E+02 0.282E+01 -.207E+03 0.516E+02 -.268E-02 -.134E+01 -.153E+01 0.892E-05 0.269E-02 -.676E-04
-.213E+00 0.138E+03 0.326E+01 0.182E+00 -.138E+03 -.351E+01 0.319E-01 0.275E+00 0.264E+00 -.759E-05 0.167E-02 0.162E-03
0.322E+00 0.849E+02 0.125E+01 -.340E+00 -.845E+02 -.115E+01 0.167E-01 -.415E+00 -.105E+00 -.111E-04 0.206E-03 -.293E-04
-.264E+00 0.138E+03 -.332E+01 0.256E+00 -.138E+03 0.357E+01 0.819E-02 0.312E+00 -.259E+00 0.732E-05 0.165E-02 -.123E-03
-.157E+00 0.801E+02 0.218E+01 0.176E+00 -.804E+02 -.185E+01 -.199E-01 0.274E+00 -.316E+00 0.166E-05 0.171E-03 0.509E-04
0.135E+02 -.404E+02 0.355E+02 -.136E+02 0.393E+02 -.373E+02 0.773E-01 0.112E+01 0.176E+01 0.548E-04 -.332E-02 -.184E-03
-.422E+01 -.538E+01 -.458E+02 0.416E+01 0.465E+01 0.488E+02 0.477E-01 0.739E+00 -.295E+01 -.865E-04 -.284E-02 -.198E-03
0.178E+01 0.250E+02 0.206E+00 -.177E+01 -.244E+02 -.443E+00 -.151E-01 -.519E+00 0.241E+00 0.198E-04 -.151E-02 0.219E-03
-.274E+01 0.209E+03 0.502E+02 0.274E+01 -.208E+03 -.517E+02 -.163E-02 -.136E+01 0.153E+01 -.751E-05 0.255E-02 0.326E-04
-.178E+01 0.246E+02 0.614E-01 0.173E+01 -.240E+02 0.170E+00 0.549E-01 -.510E+00 -.239E+00 -.189E-04 -.149E-02 -.175E-03
-.269E+01 0.207E+03 -.520E+02 0.269E+01 -.206E+03 0.536E+02 -.643E-02 -.112E+01 -.157E+01 -.431E-05 0.266E-02 0.281E-03
0.150E+02 -.348E+03 -.182E+02 -.182E+02 0.348E+03 0.169E+02 0.326E+01 0.773E-01 0.129E+01 0.106E-03 -.794E-02 0.931E-03
-.135E+02 -.200E+03 0.132E+02 0.174E+02 0.193E+03 0.417E+01 -.387E+01 0.691E+01 -.174E+02 0.279E-03 -.868E-02 0.514E-04
-.169E+01 -.452E+03 -.557E+01 0.240E+02 0.473E+03 0.123E+02 -.223E+02 -.213E+02 -.674E+01 0.379E-03 -.720E-02 0.634E-04
0.260E+02 0.616E+03 0.504E+02 -.496E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.619E+01 0.303E-04 0.500E-02 -.333E-03
0.262E+02 0.619E+03 -.501E+02 -.500E+02 -.640E+03 0.566E+02 0.238E+02 0.209E+02 -.651E+01 0.119E-04 0.416E-02 -.234E-03
-.870E+00 -.435E+03 0.146E+02 0.237E+02 0.456E+03 -.212E+02 -.229E+02 -.206E+02 0.663E+01 0.344E-03 -.689E-02 -.327E-03
-.319E+02 -.344E+03 -.579E+02 0.633E+02 0.348E+03 0.419E+02 -.316E+02 -.342E+01 0.160E+02 0.407E-03 -.839E-02 0.622E-03
0.261E+02 0.619E+03 0.503E+02 -.499E+02 -.640E+03 -.568E+02 0.238E+02 0.209E+02 0.649E+01 -.854E-05 0.394E-02 -.114E-03
0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.207E+02 -.611E+01 0.287E-04 0.485E-02 0.692E-03
0.363E+02 -.338E+03 0.534E+02 -.674E+02 0.341E+03 -.359E+02 0.310E+02 -.283E+01 -.174E+02 -.354E-03 -.857E-02 -.315E-03
-.462E+02 -.441E+03 -.201E+02 0.685E+02 0.462E+03 0.264E+02 -.223E+02 -.211E+02 -.629E+01 -.408E-04 -.707E-02 0.414E-05
0.257E+02 0.616E+03 0.504E+02 -.493E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.616E+01 0.172E-04 0.503E-02 -.346E-03
0.261E+02 0.619E+03 -.501E+02 -.499E+02 -.640E+03 0.566E+02 0.238E+02 0.209E+02 -.654E+01 0.348E-05 0.417E-02 -.235E-03
-.472E+02 -.452E+03 0.696E+01 0.697E+02 0.473E+03 -.134E+02 -.225E+02 -.210E+02 0.648E+01 0.249E-05 -.708E-02 -.409E-03
0.720E+01 -.204E+03 -.126E+02 -.993E+01 0.197E+03 -.446E+01 0.271E+01 0.645E+01 0.171E+02 -.245E-03 -.861E-02 0.220E-03
0.261E+02 0.619E+03 0.504E+02 -.498E+02 -.640E+03 -.568E+02 0.238E+02 0.210E+02 0.649E+01 0.261E-04 0.396E-02 -.107E-03
0.259E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.608E+01 0.605E-05 0.479E-02 0.679E-03
0.403E+02 -.853E+02 0.316E+02 -.455E+02 0.861E+02 -.361E+02 0.513E+01 -.848E+00 0.452E+01 0.821E-04 -.121E-02 0.265E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.809E+00 -.466E+01 0.202E-04 0.785E-03 0.214E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.529E+01 0.850E+00 0.470E+01 0.113E-04 0.628E-03 -.481E-04
0.421E+02 -.854E+02 -.289E+02 -.472E+02 0.864E+02 0.334E+02 0.512E+01 -.104E+01 -.449E+01 0.945E-04 -.118E-02 -.687E-04
0.439E+02 -.117E+03 -.170E+02 -.498E+02 0.122E+03 0.167E+02 0.596E+01 -.539E+01 0.306E+00 -.537E-04 -.145E-02 0.130E-03
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.830E+00 -.470E+01 0.298E-04 0.617E-03 -.685E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.822E+00 0.466E+01 0.272E-04 0.774E-03 0.410E-04
-.422E+02 -.116E+03 0.182E+02 0.483E+02 0.122E+03 -.181E+02 -.602E+01 -.553E+01 -.142E+00 0.989E-04 -.145E-02 -.657E-04
0.382E+02 -.819E+02 0.299E+02 -.434E+02 0.829E+02 -.343E+02 0.517E+01 -.926E+00 0.439E+01 -.616E-04 -.115E-02 -.782E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.814E+00 -.467E+01 0.179E-04 0.782E-03 0.217E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.840E+00 0.471E+01 0.124E-04 0.628E-03 -.472E-04
0.350E+02 -.845E+02 -.330E+02 -.400E+02 0.854E+02 0.374E+02 0.506E+01 -.906E+00 -.443E+01 0.176E-04 -.118E-02 -.872E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 -.344E-05 0.618E-03 -.333E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 -.203E-04 0.774E-03 0.783E-04
0.101E+02 -.141E+03 -.819E+01 -.106E+02 0.147E+03 0.860E+01 0.497E+00 -.663E+01 -.405E+00 -.225E-03 -.352E-02 0.284E-03
0.943E+01 -.489E+03 -.871E+01 -.923E+01 0.486E+03 0.858E+01 -.242E+00 0.315E+01 0.135E+00 -.239E-03 -.119E-01 0.544E-03
-.206E+03 -.747E+03 -.502E+02 0.247E+03 0.760E+03 0.433E+02 -.409E+02 -.131E+02 0.691E+01 0.370E-03 -.114E-01 0.195E-02
-.545E+02 -.772E+03 0.321E+03 0.655E+02 0.791E+03 -.364E+03 -.110E+02 -.187E+02 0.427E+02 -.677E-03 -.109E-01 -.282E-02
0.505E+02 -.779E+03 -.323E+03 -.602E+02 0.798E+03 0.366E+03 0.969E+01 -.183E+02 -.432E+02 0.610E-03 -.997E-02 0.289E-02
0.202E+03 -.745E+03 0.572E+02 -.243E+03 0.757E+03 -.522E+02 0.409E+02 -.125E+02 -.497E+01 -.101E-03 -.117E-01 -.952E-03
0.193E+03 -.696E+03 -.191E+03 -.205E+03 0.702E+03 0.203E+03 0.120E+02 -.567E+01 -.114E+02 -.152E-01 -.179E-02 0.162E-01
-.205E+03 -.676E+03 0.210E+03 0.217E+03 0.679E+03 -.221E+03 -.122E+02 -.283E+01 0.115E+02 0.140E-01 0.871E-04 -.137E-01
-----------------------------------------------------------------------------------------------
-.749E+02 0.400E+00 0.351E+00 -.284E-13 -.159E-11 0.568E-13 0.749E+02 -.319E+00 -.363E+00 -.249E-03 -.109E+00 0.456E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49806 7.76858 0.68731 0.002981 -0.001574 0.004223
6.49837 9.75311 4.82049 -0.003800 -0.005898 -0.005972
0.74939 7.76903 2.09516 -0.002125 -0.003958 -0.005664
0.74986 9.70086 3.44752 -0.001248 -0.013345 0.004551
6.54043 13.69244 4.71531 -0.008088 0.016153 -0.002388
0.78835 13.60205 3.34456 0.012034 0.003655 0.017313
6.51357 11.60441 0.70119 -0.006691 -0.015185 0.005589
6.47069 5.79681 4.79005 0.003584 0.001269 -0.000257
0.75838 11.60416 2.09273 0.014943 -0.002357 0.000871
0.72354 5.78006 3.40563 0.002851 0.003611 -0.000936
2.64211 16.63940 5.64904 -0.025331 -0.037393 -0.038800
6.49771 7.78442 6.11495 0.005361 -0.000710 0.004614
6.50739 9.70456 10.17698 0.002592 -0.016417 -0.010417
0.75183 7.78777 7.51198 -0.002399 -0.004887 -0.006878
0.75837 9.76010 8.80064 0.002988 -0.005660 0.012356
6.51522 13.59819 10.28469 0.004444 -0.001846 -0.015957
0.75794 13.69323 8.91600 0.001346 -0.047678 0.028703
6.51106 11.74783 6.10280 0.000315 0.002186 0.016659
6.47033 5.77785 10.21592 0.005122 0.008645 0.002083
0.75592 11.75313 7.51337 0.002144 0.015790 0.002725
0.72330 5.79740 8.83148 0.002093 0.001054 0.002681
2.66481 7.76611 0.68827 0.000978 -0.001347 0.006901
2.66908 9.74836 4.81597 0.001390 -0.001634 -0.009114
4.58141 7.76648 2.09322 0.002928 0.001520 -0.006378
4.58582 9.69936 3.44293 0.005711 -0.010094 0.001082
2.72198 13.64660 4.69050 0.004849 -0.025959 -0.006002
4.64081 13.59683 3.32885 -0.019092 0.007109 0.015298
2.67199 11.59497 0.71374 0.007087 0.004946 -0.009767
2.64032 5.79560 4.78949 0.000469 -0.002242 -0.000999
4.59973 11.59932 2.08051 -0.009215 0.006597 0.013593
4.55555 5.77822 3.40389 0.002093 0.003581 -0.001100
2.66727 7.78282 6.11383 0.001244 -0.007820 0.006376
2.67044 9.70131 10.17979 -0.000493 -0.005881 -0.005246
4.58240 7.78546 7.51325 0.000830 -0.002177 -0.006599
4.58878 9.75409 8.80756 -0.001049 -0.001592 0.009340
2.66528 13.58719 10.29954 -0.007599 -0.002424 -0.009539
4.57802 13.64102 8.94056 -0.012964 0.001699 0.004015
2.67453 11.73242 6.11090 -0.000608 0.021775 0.005071
2.63788 5.77649 10.21716 0.000834 0.002040 0.001626
4.59415 11.73692 7.50799 0.001107 0.007620 -0.007728
4.55414 5.79670 8.83277 0.000212 -0.003225 0.003460
4.62113 16.65821 8.03507 0.058116 -0.042478 0.022658
2.77363 15.01874 5.61335 0.010208 0.018788 0.001843
0.85236 14.93157 2.30957 -0.005756 -0.002610 -0.003829
2.55697 4.50034 5.86892 0.000509 -0.002460 0.002868
0.63945 4.47209 2.34097 0.001263 0.001336 -0.000994
2.76627 14.90750 0.50127 0.003683 0.003904 0.010192
0.85352 15.10202 8.04946 -0.142614 0.163222 -0.026310
2.55491 4.46882 0.44483 0.002047 -0.000321 -0.000346
0.64099 4.50510 7.74811 0.000678 0.000365 -0.002554
6.46086 15.08685 5.61058 -0.072297 -0.079894 -0.017893
4.70250 14.91634 2.28553 0.000841 -0.004371 -0.005640
6.38768 4.50242 5.87065 0.001263 -0.000282 0.001763
4.47185 4.46910 2.34041 0.001826 0.003499 0.000513
6.60430 14.92730 0.47973 -0.005933 0.001430 0.007282
4.53603 15.03502 8.05315 -0.017056 0.005376 0.002739
6.38795 4.47087 0.44442 0.001663 0.002911 -0.000990
4.47210 4.50496 7.74897 0.000521 -0.002979 -0.001623
0.08833 15.02144 1.65551 -0.000861 0.007784 0.002601
7.14865 4.41948 6.52260 0.001740 -0.000273 -0.000690
1.39795 4.38423 1.68852 0.001373 0.002107 0.001545
2.00288 15.02462 1.15119 0.001883 -0.006045 -0.006293
0.10619 15.73908 8.02986 0.112762 -0.117530 0.004931
7.14604 4.38570 1.09783 0.000750 0.001187 -0.001563
1.40218 4.42036 7.09680 0.001856 0.001271 0.000835
7.19940 15.72700 5.60876 0.062326 0.061621 -0.005891
3.92663 15.01719 1.64560 0.005679 0.003429 0.007102
3.31740 4.41684 6.52123 0.002246 0.001403 0.000051
5.23009 4.38269 1.68754 0.000280 0.001428 0.001388
5.83767 15.02671 1.13321 0.002410 0.008801 0.000033
3.31352 4.38255 1.09741 0.000806 0.001126 -0.001750
5.23341 4.42169 7.09748 0.001644 -0.000439 0.000396
3.50243 18.35358 6.94209 -0.004529 -0.080368 0.001130
3.58240 17.31383 6.87774 -0.044856 0.149485 0.008831
6.18076 17.02043 7.81270 -0.036345 0.000475 0.006387
2.99917 17.23001 4.20870 0.015939 -0.010540 0.019973
4.30762 17.24384 9.48810 -0.001109 -0.018615 -0.018810
1.06696 16.97357 5.80661 0.015398 0.004463 -0.001377
3.25860 20.09893 7.20536 0.013147 -0.014734 -0.016567
4.44303 20.16383 6.09639 0.016674 0.050583 -0.011335
-----------------------------------------------------------------------------------
total drift: -0.019084 -0.028755 -0.007467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4249593693 eV
energy without entropy= -444.4043980986 energy(sigma->0) = -444.41810561
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.925 0.163 1.792
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.065
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.791
17 0.705 0.925 0.163 1.793
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.771
20 0.725 0.919 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.165 1.787
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.919 0.166 1.789
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.067
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.245 2.939 0.010 4.194
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.154
67 0.137 0.006 0.000 0.143
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.22
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): 790.181
User time (sec): 788.461
System time (sec): 1.720
Elapsed time (sec): 790.554
Maximum memory used (kb): 1575276.
Average memory used (kb): N/A
Minor page faults: 173263
Major page faults: 0
Voluntary context switches: 8978