./iterations/neb0_image01_iter55_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 20:30:41
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 1 2.36 15 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 33 2.36 13 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- 20 2.37 2 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- 18 2.37 15 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 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 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 1.66 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 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 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 2.35 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 0.347 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 0.599 0.464 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 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.66
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 0.112 0.596 0.742- 63 0.97 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 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 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 0.583 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 0.015 0.621 0.741- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 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 0.682 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 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.670 0.536- 11 1.62
79 0.424 0.794 0.666- 80 1.63
80 0.579 0.796 0.563- 79 1.63
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)
0.847913290 0.306698270 0.063429170
0.848054590 0.385082950 0.444819220
0.097756010 0.306726870 0.193257440
0.097943270 0.383008040 0.318083070
0.853477010 0.540649460 0.435019440
0.102998840 0.537136980 0.308737560
0.849779990 0.458194620 0.064683120
0.844332670 0.228872490 0.441983000
0.099022410 0.458237330 0.193150240
0.094366710 0.228215210 0.314234430
0.345350460 0.656998750 0.521115070
0.847827490 0.307340270 0.564248060
0.849112380 0.383126740 0.939060940
0.098008990 0.307458440 0.693121050
0.098960180 0.385370250 0.812054040
0.850086880 0.536918100 0.948784600
0.098854430 0.540609540 0.822610310
0.849724680 0.463887330 0.563168810
0.844285110 0.228122320 0.942697770
0.098671550 0.464117080 0.693255870
0.094318180 0.228887080 0.814950620
0.347714210 0.306632740 0.063496980
0.348279440 0.384969850 0.444526700
0.597791340 0.306604130 0.193073160
0.598383870 0.382894910 0.317729000
0.355364120 0.538815760 0.432752460
0.605577930 0.536869750 0.307156840
0.348636920 0.457860240 0.065726720
0.344497000 0.228816070 0.441947880
0.600027440 0.457994050 0.192139540
0.594422270 0.228127770 0.314061820
0.348041550 0.307295890 0.564165770
0.348489590 0.383043340 0.939304860
0.597928160 0.307420900 0.693315280
0.598765740 0.385189590 0.812631370
0.347467760 0.536490350 0.950262040
0.597083020 0.538626690 0.824967670
0.348997190 0.463357830 0.563913440
0.344161120 0.228073380 0.942797800
0.599497250 0.463508730 0.692695350
0.594241480 0.228877790 0.815061200
0.603599290 0.657795470 0.741235520
0.362329860 0.593020110 0.518081330
0.111366800 0.589582660 0.213054310
0.333575530 0.177666440 0.541557170
0.083359640 0.176560550 0.216013990
0.360975490 0.588623560 0.046181780
0.111602700 0.596432380 0.742455940
0.333310440 0.176439930 0.041067500
0.083555300 0.177865660 0.714953750
0.842886050 0.595671070 0.517639960
0.613613740 0.588934210 0.210769560
0.833481770 0.177773310 0.541734930
0.583488530 0.176434350 0.215944070
0.861808850 0.589327140 0.044324140
0.592025390 0.593696900 0.742951890
0.833525680 0.176514530 0.041030230
0.583494370 0.177878400 0.715032020
0.011596490 0.593053120 0.152741520
0.932786720 0.174511790 0.601901090
0.182351190 0.173105520 0.155815960
0.261366740 0.593202290 0.106168220
0.014938110 0.621341220 0.740761100
0.932455520 0.173169040 0.101328310
0.182894980 0.174536150 0.654855420
0.939776410 0.620953630 0.517810200
0.512385270 0.592887320 0.151705320
0.432802680 0.174387280 0.601760330
0.682438290 0.173038490 0.155698090
0.761831840 0.593282020 0.104679990
0.432324200 0.173037010 0.101267320
0.682846250 0.174599610 0.654917760
0.457646220 0.724790260 0.640344900
0.467743110 0.683910680 0.634499440
0.806931270 0.672138580 0.721317710
0.390729130 0.680338020 0.388184390
0.562245340 0.681045840 0.875082490
0.140262590 0.670407510 0.536138500
0.424241500 0.793546890 0.665632850
0.579236890 0.795807490 0.563422580
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)
0.84791329 0.30669827 0.06342917
0.84805459 0.38508295 0.44481922
0.09775601 0.30672687 0.19325744
0.09794327 0.38300804 0.31808307
0.85347701 0.54064946 0.43501944
0.10299884 0.53713698 0.30873756
0.84977999 0.45819462 0.06468312
0.84433267 0.22887249 0.44198300
0.09902241 0.45823733 0.19315024
0.09436671 0.22821521 0.31423443
0.34535046 0.65699875 0.52111507
0.84782749 0.30734027 0.56424806
0.84911238 0.38312674 0.93906094
0.09800899 0.30745844 0.69312105
0.09896018 0.38537025 0.81205404
0.85008688 0.53691810 0.94878460
0.09885443 0.54060954 0.82261031
0.84972468 0.46388733 0.56316881
0.84428511 0.22812232 0.94269777
0.09867155 0.46411708 0.69325587
0.09431818 0.22888708 0.81495062
0.34771421 0.30663274 0.06349698
0.34827944 0.38496985 0.44452670
0.59779134 0.30660413 0.19307316
0.59838387 0.38289491 0.31772900
0.35536412 0.53881576 0.43275246
0.60557793 0.53686975 0.30715684
0.34863692 0.45786024 0.06572672
0.34449700 0.22881607 0.44194788
0.60002744 0.45799405 0.19213954
0.59442227 0.22812777 0.31406182
0.34804155 0.30729589 0.56416577
0.34848959 0.38304334 0.93930486
0.59792816 0.30742090 0.69331528
0.59876574 0.38518959 0.81263137
0.34746776 0.53649035 0.95026204
0.59708302 0.53862669 0.82496767
0.34899719 0.46335783 0.56391344
0.34416112 0.22807338 0.94279780
0.59949725 0.46350873 0.69269535
0.59424148 0.22887779 0.81506120
0.60359929 0.65779547 0.74123552
0.36232986 0.59302011 0.51808133
0.11136680 0.58958266 0.21305431
0.33357553 0.17766644 0.54155717
0.08335964 0.17656055 0.21601399
0.36097549 0.58862356 0.04618178
0.11160270 0.59643238 0.74245594
0.33331044 0.17643993 0.04106750
0.08355530 0.17786566 0.71495375
0.84288605 0.59567107 0.51763996
0.61361374 0.58893421 0.21076956
0.83348177 0.17777331 0.54173493
0.58348853 0.17643435 0.21594407
0.86180885 0.58932714 0.04432414
0.59202539 0.59369690 0.74295189
0.83352568 0.17651453 0.04103023
0.58349437 0.17787840 0.71503202
0.01159649 0.59305312 0.15274152
0.93278672 0.17451179 0.60190109
0.18235119 0.17310552 0.15581596
0.26136674 0.59320229 0.10616822
0.01493811 0.62134122 0.74076110
0.93245552 0.17316904 0.10132831
0.18289498 0.17453615 0.65485542
0.93977641 0.62095363 0.51781020
0.51238527 0.59288732 0.15170532
0.43280268 0.17438728 0.60176033
0.68243829 0.17303849 0.15569809
0.76183184 0.59328202 0.10467999
0.43232420 0.17303701 0.10126732
0.68284625 0.17459961 0.65491776
0.45764622 0.72479026 0.64034490
0.46774311 0.68391068 0.63449944
0.80693127 0.67213858 0.72131771
0.39072913 0.68033802 0.38818439
0.56224534 0.68104584 0.87508249
0.14026259 0.67040751 0.53613850
0.42424150 0.79354689 0.66563285
0.57923689 0.79580749 0.56342258
position of ions in cartesian coordinates (Angst):
6.49764433 7.76750173 0.68739841
6.49872713 9.75268781 4.82062154
0.74911408 7.76822605 2.09438112
0.75054907 9.70013822 3.44714893
6.54027968 13.69259635 4.71441878
0.78929041 13.60363858 3.34586921
6.51194904 11.60432859 0.70098779
6.47020568 5.79647046 4.78988469
0.75881863 11.60541027 2.09321937
0.72314154 5.77982405 3.40544022
2.64645511 16.63928174 5.64745950
6.49698684 7.78376115 6.11490293
6.50683308 9.70314444 10.17684756
0.75105269 7.78675394 7.51153303
0.75834176 9.75996403 8.80044077
6.51430077 13.59809518 10.28222539
0.75753138 13.69158533 8.91484181
6.51152520 11.74850330 6.10320682
6.46984123 5.77747150 10.21626083
0.75612995 11.75432199 7.51299411
0.72276965 5.79683997 8.83183176
2.66456876 7.76584210 0.68813328
2.66890018 9.74982342 4.81745142
4.58093482 7.76511752 2.09238403
4.58547543 9.69727307 3.44331178
2.72319079 13.64615570 4.68985092
4.64060424 13.59687066 3.32873854
2.67163958 11.59586001 0.71229755
2.63991496 5.79504155 4.78950408
4.59807028 11.59924891 2.08226615
4.55511730 5.77760953 3.40356960
2.66707720 7.78263717 6.11401113
2.67051058 9.70103224 10.17949099
4.58198328 7.78580320 7.51363795
4.58840174 9.75538859 8.80669744
2.66268019 13.58726190 10.29823680
4.57550689 13.64136728 8.94038913
2.67440037 11.73509307 6.11127657
2.63734108 5.77623204 10.21734489
4.59400738 11.73891480 7.50691961
4.55373189 5.79660469 8.83303014
4.62544172 16.65945963 8.03296205
2.77656995 15.01894591 5.61458207
0.85341493 14.93188836 2.30892495
2.55622264 4.49961579 5.86899586
0.63879326 4.47160780 2.34099977
2.76619128 14.90759801 0.50048396
0.85522265 15.10536574 8.04618806
2.55419123 4.46855296 0.44505918
0.64029262 4.50466128 7.74813968
6.45912009 15.08608465 5.60979883
4.70218345 14.91546559 2.28416452
6.38705415 4.50232240 5.87092229
4.47133095 4.46841163 2.34024203
6.60412740 14.92541701 0.48035223
4.53674977 15.03608643 8.05156280
6.38739064 4.47044229 0.44465527
4.47137571 4.50498393 7.74898791
0.08886506 15.01978193 1.65529957
7.14803791 4.41972050 6.52295861
1.39737540 4.38410502 1.68861807
2.00287947 15.02355984 1.15057260
0.11447223 15.73621201 8.02782064
7.14549990 4.38571374 1.09812124
1.40154252 4.42033744 7.09683845
7.20160061 15.72639582 5.61164377
3.92645956 15.01558284 1.64407000
3.31661022 4.41656713 6.52143315
5.22959286 4.38240741 1.68734068
5.83799357 15.02557909 1.13444427
3.31294358 4.38236992 1.09746028
5.23271910 4.42194464 7.09751404
3.50698875 18.35618308 6.93958417
3.58436223 17.32085866 6.87623540
6.18359502 17.02271610 7.81710757
2.99419640 17.23037676 4.20685516
4.30854226 17.24830315 9.48349647
1.07484625 16.97887468 5.81027232
3.25100504 20.09752725 7.21363626
4.43875021 20.15477965 6.10595699
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 4214 (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) : 0.2088258E+04 (-0.1160635E+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 = 21726.01864176
-Hartree energ DENC = -35909.86239663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68814446
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00338108
eigenvalues EBANDS = -537.67739457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.25772899 eV
energy without entropy = 2088.25434791 energy(sigma->0) = 2088.25660196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229540E+04 (-0.2142086E+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 = 21726.01864176
-Hartree energ DENC = -35909.86239663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68814446
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00654172
eigenvalues EBANDS = -2767.22034767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.28206347 eV
energy without entropy = -141.28860519 energy(sigma->0) = -141.28424404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3205687E+03 (-0.3169613E+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 = 21726.01864176
-Hartree energ DENC = -35909.86239663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68814446
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00330674
eigenvalues EBANDS = -3087.77920420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.85076846 eV
energy without entropy = -461.84746172 energy(sigma->0) = -461.84966622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1350926E+02 (-0.1328470E+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 = 21726.01864176
-Hartree energ DENC = -35909.86239663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68814446
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00498872
eigenvalues EBANDS = -3101.28678193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36002817 eV
energy without entropy = -475.35503945 energy(sigma->0) = -475.35836526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4919833E+00 (-0.4916895E+00)
number of electron 325.9999896 magnetization
augmentation part 12.3738206 magnetization
Broyden mixing:
rms(total) = 0.43492E+01 rms(broyden)= 0.43461E+01
rms(prec ) = 0.45583E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -35909.86239663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68814446
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00774423
eigenvalues EBANDS = -3101.77600975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.85201150 eV
energy without entropy = -475.84426727 energy(sigma->0) = -475.84943009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1715065E+02 (-0.2401423E+02)
number of electron 325.9999875 magnetization
augmentation part 7.8936787 magnetization
Broyden mixing:
rms(total) = 0.41057E+01 rms(broyden)= 0.41038E+01
rms(prec ) = 0.44975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36293.52749465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15540871
PAW double counting = 19957.59908677 -19289.28620339
entropy T*S EENTRO = 0.05155385
eigenvalues EBANDS = -2721.59422924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.70136198 eV
energy without entropy = -458.75291583 energy(sigma->0) = -458.71854660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.7431591E+01 (-0.6300796E+01)
number of electron 325.9999931 magnetization
augmentation part 9.5840108 magnetization
Broyden mixing:
rms(total) = 0.21720E+01 rms(broyden)= 0.21694E+01
rms(prec ) = 0.23112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
1.1609 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36335.09188187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53685687
PAW double counting = 23609.83454626 -22939.45547943
entropy T*S EENTRO = -0.02280846
eigenvalues EBANDS = -2672.97152032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.26977098 eV
energy without entropy = -451.24696252 energy(sigma->0) = -451.26216816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5915766E+01 (-0.1058085E+01)
number of electron 325.9999899 magnetization
augmentation part 9.0299211 magnetization
Broyden mixing:
rms(total) = 0.11774E+01 rms(broyden)= 0.11677E+01
rms(prec ) = 0.11970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
1.3184 0.8820 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36376.27927846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34000613
PAW double counting = 29091.54355607 -28422.07287638
entropy T*S EENTRO = -0.02677970
eigenvalues EBANDS = -2629.75914851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35400487 eV
energy without entropy = -445.32722517 energy(sigma->0) = -445.34507831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6178235E+00 (-0.6145509E+00)
number of electron 325.9999914 magnetization
augmentation part 9.2869921 magnetization
Broyden mixing:
rms(total) = 0.60921E+00 rms(broyden)= 0.60737E+00
rms(prec ) = 0.64396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
1.8557 0.3529 0.8263 0.8263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36401.70692231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.86656084
PAW double counting = 31892.20199766 -31222.83411272
entropy T*S EENTRO = -0.05633778
eigenvalues EBANDS = -2606.10788300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73618134 eV
energy without entropy = -444.67984356 energy(sigma->0) = -444.71740208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1613766E+00 (-0.1528159E+00)
number of electron 325.9999899 magnetization
augmentation part 8.9820871 magnetization
Broyden mixing:
rms(total) = 0.56324E+00 rms(broyden)= 0.55954E+00
rms(prec ) = 0.59158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
2.3394 1.5157 0.9626 0.6117 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36423.96439482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.72927297
PAW double counting = 34210.55429038 -33541.37767893
entropy T*S EENTRO = 0.02075511
eigenvalues EBANDS = -2586.43756541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57480473 eV
energy without entropy = -444.59555984 energy(sigma->0) = -444.58172310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1446623E+00 (-0.4655330E+00)
number of electron 325.9999923 magnetization
augmentation part 9.5916979 magnetization
Broyden mixing:
rms(total) = 0.10338E+01 rms(broyden)= 0.10246E+01
rms(prec ) = 0.11401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
2.3312 1.0549 1.0549 0.6627 0.3301 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36441.82498431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92311687
PAW double counting = 35006.45328849 -34336.92967756
entropy T*S EENTRO = -0.03903578
eigenvalues EBANDS = -2570.20269072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71946704 eV
energy without entropy = -444.68043127 energy(sigma->0) = -444.70645512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3650246E+00 (-0.5006739E+00)
number of electron 325.9999900 magnetization
augmentation part 8.9977584 magnetization
Broyden mixing:
rms(total) = 0.36250E+00 rms(broyden)= 0.34392E+00
rms(prec ) = 0.37326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
2.3243 1.5908 0.8821 0.7300 0.7300 0.3667 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36437.64964565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24403536
PAW double counting = 35175.75161577 -34506.36395270
entropy T*S EENTRO = -0.00182840
eigenvalues EBANDS = -2574.23518280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35444246 eV
energy without entropy = -444.35261406 energy(sigma->0) = -444.35383299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4967535E-01 (-0.3224934E-01)
number of electron 325.9999906 magnetization
augmentation part 9.1360536 magnetization
Broyden mixing:
rms(total) = 0.42538E-01 rms(broyden)= 0.41639E-01
rms(prec ) = 0.46918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
2.2640 1.8784 0.8710 0.8710 0.8880 0.7438 0.3638 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36438.44025976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12007578
PAW double counting = 35031.46442821 -34361.92932592
entropy T*S EENTRO = -0.02080917
eigenvalues EBANDS = -2573.49874293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40411781 eV
energy without entropy = -444.38330864 energy(sigma->0) = -444.39718142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3991509E-02 (-0.2313017E-02)
number of electron 325.9999906 magnetization
augmentation part 9.1499169 magnetization
Broyden mixing:
rms(total) = 0.23482E-01 rms(broyden)= 0.23433E-01
rms(prec ) = 0.27390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
2.4405 1.9312 1.0153 1.0153 0.9964 0.7475 0.7475 0.3653 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36438.64533237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14117381
PAW double counting = 34975.77606639 -34306.20167814
entropy T*S EENTRO = -0.01935107
eigenvalues EBANDS = -2573.35950391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40810932 eV
energy without entropy = -444.38875825 energy(sigma->0) = -444.40165896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5989050E-02 (-0.1092689E-02)
number of electron 325.9999907 magnetization
augmentation part 9.1662179 magnetization
Broyden mixing:
rms(total) = 0.59203E-01 rms(broyden)= 0.59014E-01
rms(prec ) = 0.65770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.4998 2.4998 1.2607 1.0473 0.8724 0.8724 0.6922 0.6922 0.3651 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36440.18554584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22664193
PAW double counting = 34953.51854836 -34283.93146892
entropy T*S EENTRO = -0.01957323
eigenvalues EBANDS = -2571.92321665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41409837 eV
energy without entropy = -444.39452514 energy(sigma->0) = -444.40757396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2455745E-03 (-0.2312830E-03)
number of electron 325.9999907 magnetization
augmentation part 9.1534727 magnetization
Broyden mixing:
rms(total) = 0.27844E-01 rms(broyden)= 0.27714E-01
rms(prec ) = 0.31257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.7693 2.5190 1.4880 0.9387 0.9387 1.0063 0.7979 0.7979 0.6715 0.3650
0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36440.54952408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24263787
PAW double counting = 34900.41849243 -34230.82717879
entropy T*S EENTRO = -0.01889535
eigenvalues EBANDS = -2571.57990084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41385279 eV
energy without entropy = -444.39495744 energy(sigma->0) = -444.40755434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2047524E-02 (-0.1232013E-03)
number of electron 325.9999906 magnetization
augmentation part 9.1410552 magnetization
Broyden mixing:
rms(total) = 0.89781E-02 rms(broyden)= 0.82731E-02
rms(prec ) = 0.98802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.8580 2.5885 1.5432 1.1976 1.1976 0.8766 0.8766 0.8058 0.8058 0.6810
0.3651 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36441.02845732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27972681
PAW double counting = 34894.33661101 -34224.74776215
entropy T*S EENTRO = -0.02082770
eigenvalues EBANDS = -2571.13570693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41590032 eV
energy without entropy = -444.39507262 energy(sigma->0) = -444.40895775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2168686E-02 (-0.5766992E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1420838 magnetization
Broyden mixing:
rms(total) = 0.45475E-02 rms(broyden)= 0.45210E-02
rms(prec ) = 0.57364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
3.0196 2.3663 2.3663 1.1603 1.1603 0.8879 0.8879 0.9442 0.9442 0.8265
0.6888 0.3651 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36441.37769325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28672223
PAW double counting = 34887.51930746 -34217.92888292
entropy T*S EENTRO = -0.02087993
eigenvalues EBANDS = -2570.79715857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41806900 eV
energy without entropy = -444.39718907 energy(sigma->0) = -444.41110903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1771009E-02 (-0.2274599E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1402768 magnetization
Broyden mixing:
rms(total) = 0.85110E-02 rms(broyden)= 0.84830E-02
rms(prec ) = 0.93879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
3.0868 2.3291 2.2805 1.2438 1.2438 1.2476 0.2927 0.3651 0.8814 0.8814
0.9420 0.8003 0.8003 0.6947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36441.74518443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30002822
PAW double counting = 34892.02542770 -34222.43869101
entropy T*S EENTRO = -0.02148956
eigenvalues EBANDS = -2570.44044690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41984001 eV
energy without entropy = -444.39835045 energy(sigma->0) = -444.41267683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9943721E-03 (-0.1308692E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1428983 magnetization
Broyden mixing:
rms(total) = 0.28408E-02 rms(broyden)= 0.28032E-02
rms(prec ) = 0.33356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
3.2458 2.3947 2.1091 1.5785 1.5785 0.2927 0.3651 0.9649 0.9649 0.8854
0.8854 0.8661 0.8661 0.8760 0.6813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36441.93487964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29728892
PAW double counting = 34891.55363147 -34221.96760909
entropy T*S EENTRO = -0.02091499
eigenvalues EBANDS = -2570.24886701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42083439 eV
energy without entropy = -444.39991939 energy(sigma->0) = -444.41386272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.9193492E-03 (-0.1207414E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1447984 magnetization
Broyden mixing:
rms(total) = 0.30561E-02 rms(broyden)= 0.30222E-02
rms(prec ) = 0.35174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
4.3728 2.5719 2.5719 1.7867 1.7867 1.1822 1.1822 0.2927 0.3651 0.8988
0.8988 1.0396 0.8167 0.8167 0.7441 0.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36442.15674957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29888849
PAW double counting = 34893.25906167 -34223.67329231
entropy T*S EENTRO = -0.02048799
eigenvalues EBANDS = -2570.02968999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42175373 eV
energy without entropy = -444.40126575 energy(sigma->0) = -444.41492441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.7660500E-03 (-0.1540263E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1441841 magnetization
Broyden mixing:
rms(total) = 0.26165E-02 rms(broyden)= 0.26159E-02
rms(prec ) = 0.28703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
5.1894 2.7947 2.4013 1.6186 1.4880 1.4880 0.2927 0.3651 0.9658 0.9658
0.8893 0.8893 0.9761 0.9761 0.8257 0.8257 0.6917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36442.39511541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30189908
PAW double counting = 34896.62560729 -34227.04037231
entropy T*S EENTRO = -0.02057802
eigenvalues EBANDS = -2569.79447638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42251978 eV
energy without entropy = -444.40194176 energy(sigma->0) = -444.41566044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1004563E-03 (-0.2459097E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1440101 magnetization
Broyden mixing:
rms(total) = 0.14351E-02 rms(broyden)= 0.14303E-02
rms(prec ) = 0.15589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
5.5522 2.7585 2.4997 1.4140 1.4140 1.3537 1.3537 1.1830 1.1830 0.2927
0.3651 0.8955 0.8955 0.8408 0.8408 0.8200 0.8200 0.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36442.37616506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29966319
PAW double counting = 34895.63351702 -34226.04747992
entropy T*S EENTRO = -0.02071300
eigenvalues EBANDS = -2569.81195844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42262024 eV
energy without entropy = -444.40190724 energy(sigma->0) = -444.41571591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.6401179E-04 (-0.2358209E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1441198 magnetization
Broyden mixing:
rms(total) = 0.79092E-03 rms(broyden)= 0.78759E-03
rms(prec ) = 0.87315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
6.0346 2.9193 2.5910 1.5646 1.5646 1.4091 1.4091 0.9879 0.9879 0.2927
0.3651 1.1972 0.9061 0.9061 1.0336 0.8390 0.8390 0.8189 0.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36442.39671216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30002412
PAW double counting = 34896.01746547 -34226.43173389
entropy T*S EENTRO = -0.02077355
eigenvalues EBANDS = -2569.79147021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42268425 eV
energy without entropy = -444.40191070 energy(sigma->0) = -444.41575974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.7404046E-04 (-0.7356156E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1435676 magnetization
Broyden mixing:
rms(total) = 0.52661E-03 rms(broyden)= 0.51650E-03
rms(prec ) = 0.57184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
6.8334 3.0095 2.4804 2.2652 1.6480 1.6480 1.0009 1.0009 1.1759 1.1759
0.2927 0.3651 0.9053 0.9053 0.8615 0.8615 0.9308 0.8295 0.8295 0.6924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36442.43732328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30121926
PAW double counting = 34897.53961265 -34227.95433101
entropy T*S EENTRO = -0.02085286
eigenvalues EBANDS = -2569.75159902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42275829 eV
energy without entropy = -444.40190543 energy(sigma->0) = -444.41580734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3623792E-04 (-0.2766871E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1436562 magnetization
Broyden mixing:
rms(total) = 0.25259E-03 rms(broyden)= 0.25205E-03
rms(prec ) = 0.28028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
6.9467 3.1695 2.3853 2.3853 1.5291 1.5291 1.0267 1.0267 1.3505 1.1098
1.1098 0.2927 0.3651 0.9066 0.9066 0.9523 0.9523 0.8176 0.8176 0.6937
0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36442.44806743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30068902
PAW double counting = 34897.21634047 -34227.63055500
entropy T*S EENTRO = -0.02082194
eigenvalues EBANDS = -2569.74089562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42279453 eV
energy without entropy = -444.40197259 energy(sigma->0) = -444.41585388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1737939E-04 (-0.1454800E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1437902 magnetization
Broyden mixing:
rms(total) = 0.29014E-03 rms(broyden)= 0.28862E-03
rms(prec ) = 0.32138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
7.1273 3.3409 2.4742 2.4742 1.6058 1.6058 1.0227 1.0227 1.2597 1.2597
1.1368 1.1368 0.2927 0.3651 0.9005 0.9005 0.9813 0.8410 0.8410 0.6928
0.8067 0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36442.45204415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30035074
PAW double counting = 34897.03909497 -34227.45318453
entropy T*S EENTRO = -0.02079198
eigenvalues EBANDS = -2569.73675293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42281191 eV
energy without entropy = -444.40201993 energy(sigma->0) = -444.41588125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1341422E-04 (-0.1397195E-06)
number of electron 325.9999906 magnetization
augmentation part 9.1438213 magnetization
Broyden mixing:
rms(total) = 0.37441E-03 rms(broyden)= 0.37414E-03
rms(prec ) = 0.41112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
7.1982 3.3971 2.5425 2.5425 1.6505 1.6505 0.9991 0.9991 1.3400 1.3400
0.2927 0.3651 1.0140 1.0140 0.9853 0.6931 0.8080 0.8404 0.8404 0.9071
0.9071 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36442.45760509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30020406
PAW double counting = 34896.93288670 -34227.34698385
entropy T*S EENTRO = -0.02078035
eigenvalues EBANDS = -2569.73106277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42282532 eV
energy without entropy = -444.40204497 energy(sigma->0) = -444.41589854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5876998E-05 (-0.4019539E-07)
number of electron 325.9999906 magnetization
augmentation part 9.1438213 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.01864176
-Hartree energ DENC = -36442.46366968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30042282
PAW double counting = 34897.00741664 -34227.42158380
entropy T*S EENTRO = -0.02078952
eigenvalues EBANDS = -2569.72514363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42283120 eV
energy without entropy = -444.40204168 energy(sigma->0) = -444.41590136
--------------------------------------------------------------------------------------------------------
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 -89.5844 2 -89.6328 3 -89.5846 4 -89.5979 5 -89.7222
6 -89.7436 7 -89.4573 8 -89.9286 9 -89.4632 10 -89.9211
11 -90.5400 12 -89.5584 13 -89.5992 14 -89.5602 15 -89.6373
16 -89.7225 17 -89.7281 18 -89.5728 19 -89.9204 20 -89.5776
21 -89.9292 22 -89.5817 23 -89.6397 24 -89.5829 25 -89.5978
26 -89.8711 27 -89.6982 28 -89.4398 29 -89.9298 30 -89.4444
31 -89.9200 32 -89.5615 33 -89.5980 34 -89.5621 35 -89.6426
36 -89.6836 37 -89.8572 38 -89.5999 39 -89.9195 40 -89.6012
41 -89.9283 42 -90.5304 43 -76.5739 44 -76.5931 45 -76.7217
46 -76.7268 47 -76.5214 48 -76.3179 49 -76.7264 50 -76.7234
51 -76.3077 52 -76.5372 53 -76.7202 54 -76.7245 55 -76.5538
56 -76.5527 57 -76.7263 58 -76.7207 59 -39.8106 60 -40.0281
61 -40.0599 62 -39.7493 63 -40.2771 64 -40.0585 65 -40.0316
66 -40.1737 67 -39.7209 68 -40.0319 69 -40.0588 70 -39.7164
71 -40.0598 72 -40.0284 73 -38.6472 74 -68.4501 75 -80.9043
76 -80.5884 77 -80.5893 78 -80.9569 79 -80.0006 80 -79.7602
E-fermi : -0.5387 XC(G=0): -5.5633 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2559 2.00000
2 -25.2099 2.00000
3 -24.6280 2.00000
4 -24.6118 2.00000
5 -24.1897 2.00000
6 -21.4624 2.00000
7 -21.4191 2.00000
8 -21.3542 2.00000
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19 -20.5509 2.00000
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21 -20.4288 2.00000
22 -20.2141 2.00000
23 -16.4828 2.00000
24 -12.1104 2.00000
25 -11.4436 2.00000
26 -11.1206 2.00000
27 -11.0356 2.00000
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29 -10.7210 2.00000
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31 -10.4169 2.00000
32 -10.2202 2.00000
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34 -10.0847 2.00000
35 -10.0678 2.00000
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39 -9.8054 2.00000
40 -9.7877 2.00000
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128 -3.4702 2.00000
129 -3.4610 2.00000
130 -3.3762 2.00000
131 -3.3109 2.00000
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133 -3.2310 2.00000
134 -3.2124 2.00000
135 -3.1981 2.00000
136 -2.9444 2.00000
137 -2.9068 2.00000
138 -2.5379 2.00000
139 -2.4243 2.00000
140 -2.3950 2.00000
141 -2.3147 2.00000
142 -2.3110 2.00000
143 -2.2155 2.00000
144 -2.1784 2.00000
145 -2.0903 2.00000
146 -2.0796 2.00000
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148 -2.0445 2.00000
149 -2.0006 2.00000
150 -1.9921 2.00000
151 -1.9698 2.00000
152 -1.9146 2.00000
153 -1.8601 2.00000
154 -1.8375 2.00000
155 -1.7127 2.00000
156 -1.6948 2.00000
157 -1.5499 2.00000
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159 -1.4130 2.00000
160 -1.1982 2.00003
161 -1.0097 2.00432
162 -0.7416 2.05309
163 -0.4639 0.41301
164 -0.4246 0.18709
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166 0.8799 -0.00000
167 0.8851 -0.00000
168 0.9472 -0.00000
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170 0.9562 -0.00000
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172 1.1554 -0.00000
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174 1.2419 -0.00000
175 1.2902 -0.00000
176 1.4571 -0.00000
177 1.4717 -0.00000
178 1.6202 -0.00000
179 1.7696 -0.00000
180 1.8097 -0.00000
181 1.9389 -0.00000
182 1.9420 -0.00000
183 2.3136 -0.00000
184 2.3199 -0.00000
185 2.3956 -0.00000
186 2.4716 -0.00000
187 2.4761 -0.00000
188 2.5128 -0.00000
189 2.6404 -0.00000
190 2.6897 -0.00000
191 2.6988 -0.00000
192 2.7325 -0.00000
193 2.7635 -0.00000
194 2.7725 -0.00000
195 2.7850 -0.00000
196 3.0569 -0.00000
197 3.0653 -0.00000
198 3.1383 -0.00000
199 3.2233 -0.00000
200 3.4100 -0.00000
201 3.4184 -0.00000
202 3.4233 -0.00000
203 3.4484 -0.00000
204 3.4531 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2531 2.00000
2 -25.2114 2.00000
3 -24.6275 2.00000
4 -24.6114 2.00000
5 -24.1890 2.00000
6 -21.3048 2.00000
7 -21.3034 2.00000
8 -21.2718 2.00000
9 -21.2704 2.00000
10 -21.1924 2.00000
11 -21.1715 2.00000
12 -20.9335 2.00000
13 -20.6990 2.00000
14 -20.6473 2.00000
15 -20.6104 2.00000
16 -20.6093 2.00000
17 -20.5790 2.00000
18 -20.5703 2.00000
19 -20.5687 2.00000
20 -20.5491 2.00000
21 -20.3895 2.00000
22 -20.3528 2.00000
23 -16.4823 2.00000
24 -11.5871 2.00000
25 -11.5739 2.00000
26 -10.9946 2.00000
27 -10.9453 2.00000
28 -10.7812 2.00000
29 -10.6889 2.00000
30 -10.5850 2.00000
31 -10.5670 2.00000
32 -10.5397 2.00000
33 -10.4045 2.00000
34 -10.3406 2.00000
35 -10.2640 2.00000
36 -10.1266 2.00000
37 -10.0645 2.00000
38 -10.0325 2.00000
39 -9.9934 2.00000
40 -9.5945 2.00000
41 -9.5695 2.00000
42 -9.4301 2.00000
43 -9.3723 2.00000
44 -9.3022 2.00000
45 -9.2416 2.00000
46 -9.1406 2.00000
47 -9.1380 2.00000
48 -9.0987 2.00000
49 -9.0589 2.00000
50 -8.5820 2.00000
51 -8.4616 2.00000
52 -8.4062 2.00000
53 -8.2064 2.00000
54 -8.2025 2.00000
55 -8.1204 2.00000
56 -8.0513 2.00000
57 -7.9793 2.00000
58 -7.8223 2.00000
59 -7.6115 2.00000
60 -7.3609 2.00000
61 -7.3268 2.00000
62 -7.2757 2.00000
63 -7.2685 2.00000
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66 -7.1218 2.00000
67 -6.9950 2.00000
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69 -6.8750 2.00000
70 -6.6232 2.00000
71 -6.5923 2.00000
72 -6.5141 2.00000
73 -6.4252 2.00000
74 -6.4016 2.00000
75 -6.2957 2.00000
76 -6.1521 2.00000
77 -5.9644 2.00000
78 -5.8404 2.00000
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80 -5.7866 2.00000
81 -5.7474 2.00000
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87 -5.4370 2.00000
88 -5.4131 2.00000
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91 -5.2026 2.00000
92 -5.1816 2.00000
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94 -5.1100 2.00000
95 -5.0996 2.00000
96 -4.9693 2.00000
97 -4.9442 2.00000
98 -4.9204 2.00000
99 -4.8910 2.00000
100 -4.8397 2.00000
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102 -4.7560 2.00000
103 -4.7327 2.00000
104 -4.6939 2.00000
105 -4.6636 2.00000
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120 -4.0457 2.00000
121 -3.9842 2.00000
122 -3.9613 2.00000
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125 -3.7332 2.00000
126 -3.7020 2.00000
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128 -3.6458 2.00000
129 -3.5834 2.00000
130 -3.5702 2.00000
131 -3.4512 2.00000
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133 -3.2351 2.00000
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136 -3.0904 2.00000
137 -3.0154 2.00000
138 -3.0124 2.00000
139 -2.8584 2.00000
140 -2.8397 2.00000
141 -2.8303 2.00000
142 -2.7872 2.00000
143 -2.6721 2.00000
144 -2.6269 2.00000
145 -2.5350 2.00000
146 -2.4696 2.00000
147 -2.4021 2.00000
148 -2.3132 2.00000
149 -2.1616 2.00000
150 -2.0812 2.00000
151 -2.0780 2.00000
152 -1.9816 2.00000
153 -1.9677 2.00000
154 -1.9344 2.00000
155 -1.9215 2.00000
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159 -1.6747 2.00000
160 -1.6186 2.00000
161 -1.6045 2.00000
162 -1.4662 2.00000
163 -1.4550 2.00000
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170 1.8054 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.2092 2.00000
3 -24.6277 2.00000
4 -24.6117 2.00000
5 -24.1895 2.00000
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161 -0.9927 2.00609
162 -0.8635 2.04392
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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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27733.57710-33124.61249 27116.98847 52.33679 -52.04201 -156.84574
Hartree 32145.22874-26857.49926 31154.63953 47.51762 -52.89677 -98.60211
E(xc) -1327.80376 -1329.45850 -1327.27978 0.03876 0.03838 -0.21319
Local -64121.11453 55702.97207-62504.77753 -109.70526 105.74215 230.24767
n-local 898.43945 907.21303 907.86153 -1.45273 0.13632 -0.13338
augment -27.48702 -17.24079 -25.03183 0.42631 0.16729 5.46509
Kinetic 4551.66457 4555.43995 4512.93084 10.32584 -1.40896 18.56942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9387833 -18.6293327 -20.1121211 -0.5126683 -0.2635951 -1.5122580
in kB -2.2386393 -14.1910282 -15.3205530 -0.3905288 -0.2007954 -1.1519734
external PRESSURE = -10.5834068 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
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.549E-04 0.263E-03 0.274E-05
-.422E+02 -.116E+03 0.179E+02 0.481E+02 0.121E+03 -.177E+02 -.597E+01 -.545E+01 -.171E+00 -.623E-04 -.525E-03 -.227E-04
0.382E+02 -.818E+02 0.300E+02 -.434E+02 0.827E+02 -.344E+02 0.517E+01 -.921E+00 0.439E+01 0.110E-03 -.371E-03 0.888E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.811E+00 -.467E+01 0.398E-04 0.267E-03 0.307E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.837E+00 0.470E+01 0.829E-04 0.135E-03 -.970E-04
0.348E+02 -.845E+02 -.330E+02 -.399E+02 0.854E+02 0.374E+02 0.505E+01 -.911E+00 -.443E+01 0.372E-04 -.383E-03 -.598E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 0.703E-04 0.128E-03 0.361E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.544E-04 0.260E-03 -.186E-06
0.985E+01 -.141E+03 -.798E+01 -.104E+02 0.148E+03 0.839E+01 0.491E+00 -.673E+01 -.408E+00 -.199E-04 -.129E-02 0.335E-04
0.878E+01 -.488E+03 -.834E+01 -.868E+01 0.485E+03 0.833E+01 -.592E-01 0.299E+01 0.171E-01 0.926E-06 -.410E-02 0.475E-04
-.207E+03 -.746E+03 -.506E+02 0.248E+03 0.760E+03 0.439E+02 -.411E+02 -.132E+02 0.667E+01 0.880E-04 -.370E-02 0.326E-03
-.541E+02 -.772E+03 0.323E+03 0.648E+02 0.791E+03 -.365E+03 -.107E+02 -.188E+02 0.428E+02 -.554E-04 -.361E-02 -.571E-03
0.508E+02 -.779E+03 -.324E+03 -.606E+02 0.797E+03 0.367E+03 0.980E+01 -.184E+02 -.431E+02 0.194E-03 -.336E-02 0.580E-03
0.204E+03 -.745E+03 0.566E+02 -.245E+03 0.757E+03 -.514E+02 0.409E+02 -.127E+02 -.515E+01 -.607E-04 -.379E-02 -.174E-03
0.193E+03 -.698E+03 -.191E+03 -.205E+03 0.704E+03 0.203E+03 0.120E+02 -.564E+01 -.113E+02 -.381E-02 -.870E-03 0.426E-02
-.206E+03 -.677E+03 0.210E+03 0.218E+03 0.680E+03 -.221E+03 -.123E+02 -.279E+01 0.115E+02 0.537E-02 -.439E-03 -.514E-02
-----------------------------------------------------------------------------------------------
-.754E+02 0.792E+00 0.928E+00 0.000E+00 0.000E+00 -.853E-13 0.754E+02 -.799E+00 -.940E+00 0.387E-02 -.253E-01 -.621E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49764 7.76750 0.68740 0.000463 0.003824 0.002529
6.49873 9.75269 4.82062 -0.002644 -0.003307 -0.006462
0.74911 7.76823 2.09438 0.000502 0.001675 0.001404
0.75055 9.70014 3.44715 -0.004974 -0.002220 0.004562
6.54028 13.69260 4.71442 -0.003935 0.003232 -0.001272
0.78929 13.60364 3.34587 0.005496 -0.001604 -0.002188
6.51195 11.60433 0.70099 -0.000075 -0.015116 0.010218
6.47021 5.79647 4.78988 0.002245 -0.000123 0.001338
0.75882 11.60541 2.09322 0.003720 -0.010694 -0.005866
0.72314 5.77982 3.40544 0.001078 0.000392 0.000145
2.64646 16.63928 5.64746 -0.007569 0.028624 0.055477
6.49699 7.78376 6.11490 0.003691 0.002286 0.002515
6.50683 9.70314 10.17685 0.003149 -0.001328 -0.006723
0.75105 7.78675 7.51153 0.000803 -0.000476 -0.001650
0.75834 9.75996 8.80044 0.000266 -0.006588 0.009382
6.51430 13.59810 10.28223 -0.005448 0.004292 0.013897
0.75753 13.69159 8.91484 -0.003909 0.085858 -0.042257
6.51153 11.74850 6.10321 -0.003626 -0.002561 0.002257
6.46984 5.77747 10.21626 0.001375 0.001642 0.000120
0.75613 11.75432 7.51299 -0.002744 -0.004124 -0.000589
0.72277 5.79684 8.83183 0.002359 -0.000178 -0.001465
2.66457 7.76584 0.68813 -0.000081 -0.000677 0.002464
2.66890 9.74982 4.81745 0.002431 -0.014782 -0.016506
4.58093 7.76512 2.09238 0.002462 0.006344 0.000317
4.58548 9.69727 3.44331 0.005165 0.001330 0.000463
2.72319 13.64616 4.68985 0.001388 0.023851 0.019705
4.64060 13.59687 3.32874 -0.010487 0.009601 0.005919
2.67164 11.59586 0.71230 0.003600 -0.003973 0.004762
2.63991 5.79504 4.78950 0.000563 -0.001523 -0.001491
4.59807 11.59925 2.08227 -0.000830 -0.003009 -0.003901
4.55512 5.77761 3.40357 0.001313 0.000910 0.002583
2.66708 7.78264 6.11401 -0.000499 -0.004990 0.003809
2.67051 9.70103 10.17949 -0.001809 -0.001410 -0.004340
4.58198 7.78580 7.51364 0.000731 -0.004421 -0.006944
4.58840 9.75539 8.80670 0.001726 -0.006566 0.010722
2.66268 13.58726 10.29824 0.010091 0.014109 0.006194
4.57551 13.64137 8.94039 0.005174 0.039347 -0.020528
2.67440 11.73509 6.11128 0.004390 0.000696 -0.000175
2.63734 5.77623 10.21734 0.003158 -0.000095 -0.000208
4.59401 11.73891 7.50692 0.003009 -0.003395 0.000111
4.55373 5.79660 8.83303 -0.000839 -0.002754 0.001829
4.62544 16.65946 8.03296 -0.051634 0.009135 -0.016204
2.77657 15.01895 5.61458 0.016975 -0.016651 -0.022519
0.85341 14.93189 2.30892 -0.005482 -0.010176 0.006373
2.55622 4.49962 5.86900 0.001558 0.003464 0.000078
0.63879 4.47161 2.34100 0.001782 0.003851 0.000639
2.76619 14.90760 0.50048 0.000224 -0.012079 -0.003067
0.85522 15.10537 8.04619 0.168286 -0.239620 0.056018
2.55419 4.46855 0.44506 0.002160 0.002500 -0.001811
0.64029 4.50466 7.74814 0.001320 0.003496 0.000787
6.45912 15.08608 5.60980 0.037784 0.036124 -0.006269
4.70218 14.91547 2.28416 0.002877 -0.008730 0.005959
6.38705 4.50232 5.87092 0.001776 0.002176 -0.001021
4.47133 4.46841 2.34024 0.001735 0.004474 0.001301
6.60413 14.92542 0.48035 0.001991 -0.005271 -0.005961
4.53675 15.03609 8.05156 -0.015427 -0.006551 0.017242
6.38739 4.47044 0.44466 0.001985 0.003530 -0.001153
4.47138 4.50498 7.74899 0.001741 0.000527 0.000224
0.08887 15.01978 1.65530 -0.003317 0.012118 -0.002442
7.14804 4.41972 6.52296 0.001918 -0.001439 -0.000695
1.39738 4.38411 1.68862 0.001799 0.000279 0.000407
2.00288 15.02356 1.15057 -0.000712 0.001556 -0.000894
0.11447 15.73621 8.02782 -0.202578 0.155045 0.001735
7.14550 4.38571 1.09812 0.001164 -0.000745 -0.000787
1.40154 4.42034 7.09684 0.002159 -0.000370 0.000189
7.20160 15.72640 5.61164 -0.043395 -0.028127 -0.005735
3.92646 15.01558 1.64407 0.001346 0.006667 0.002436
3.31661 4.41657 6.52143 0.002533 0.000436 0.000215
5.22959 4.38241 1.68734 0.001078 -0.000467 0.000303
5.83799 15.02558 1.13444 0.000313 0.004194 -0.005917
3.31294 4.38237 1.09746 0.001680 -0.000355 -0.000469
5.23272 4.42194 7.09751 0.002350 -0.001633 -0.000447
3.50699 18.35618 6.93958 -0.024531 0.053779 0.009251
3.58436 17.32086 6.87624 0.036805 -0.123056 0.006617
6.18360 17.02272 7.81711 0.011728 -0.003244 -0.020435
2.99420 17.23038 4.20686 0.053474 -0.006346 -0.038162
4.30854 17.24830 9.48350 -0.004992 -0.026476 0.012314
1.07485 16.97887 5.81027 -0.061940 -0.008298 -0.000827
3.25101 20.09753 7.21364 0.038294 0.006021 -0.038771
4.43875 20.15478 6.10596 -0.005706 0.058162 0.011340
-----------------------------------------------------------------------------------
total drift: -0.037206 -0.032459 -0.012972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4228312018 eV
energy without entropy= -444.4020416824 energy(sigma->0) = -444.41590136
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.704 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.069
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 0.923 0.060 1.707
16 0.709 0.929 0.151 1.790
17 0.705 0.924 0.161 1.789
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.056 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.786
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 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 0.924 0.060 1.708
36 0.709 0.930 0.152 1.792
37 0.704 0.919 0.165 1.788
38 0.724 0.922 0.056 1.702
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 0.954 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 4.191
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.194
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 4.217
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 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.00 177.22
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 772.818
User time (sec): 771.007
System time (sec): 1.812
Elapsed time (sec): 773.056
Maximum memory used (kb): 1573736.
Average memory used (kb): N/A
Minor page faults: 178162
Major page faults: 0
Voluntary context switches: 9114