./iterations/neb0_image01_iter68_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 23:24:11
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 27 2.35 6 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 0.344 0.657 0.521- 76 1.60 78 1.62 43 1.62 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 0.308 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 2 2.36 24 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 2.36
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 0.595 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 0.742- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.362 0.593 0.518- 11 1.62 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 0.111 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 1.62 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 0.011 0.593 0.153- 44 1.01
60 0.933 0.174 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 0.940 0.621 0.517- 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 11 1.69 42 1.69
75 0.806 0.672 0.721- 42 1.61
76 0.392 0.680 0.389- 11 1.60
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.426 0.794 0.664- 80 1.62
80 0.580 0.796 0.562- 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)
0.848006370 0.306759980 0.063429020
0.847964260 0.385098280 0.444779830
0.097799690 0.306768670 0.193345490
0.097801300 0.383028870 0.318151280
0.853469740 0.540657020 0.435123900
0.102888660 0.537049470 0.308624670
0.850054070 0.458172330 0.064738560
0.844443830 0.228895090 0.442002570
0.099011620 0.458156650 0.193081800
0.094458320 0.228234390 0.314259310
0.344292860 0.656967550 0.521192150
0.847995450 0.307377630 0.564270340
0.849234960 0.383184790 0.939043720
0.098147630 0.307509200 0.693160940
0.098979470 0.385366780 0.812125530
0.850243380 0.536921730 0.949067040
0.098929820 0.540666530 0.822837040
0.849635850 0.463851180 0.563154710
0.844404950 0.228157170 0.942654630
0.098635480 0.464069490 0.693333400
0.094431960 0.228922250 0.814912600
0.347764800 0.306646530 0.063535070
0.348326530 0.384876150 0.444284170
0.597897290 0.306686510 0.193166240
0.598480250 0.383001910 0.317680630
0.355163760 0.538828850 0.432849000
0.605504880 0.536880830 0.307238700
0.348748750 0.457814750 0.065890400
0.344579610 0.228845020 0.441938620
0.600302470 0.458004270 0.191950670
0.594516870 0.228169890 0.314103960
0.348082380 0.307291780 0.564166650
0.348474070 0.383052190 0.939329830
0.598013640 0.307396550 0.693238120
0.598834410 0.385112080 0.812782450
0.347935130 0.536486620 0.950395880
0.597490660 0.538620190 0.824988260
0.349021810 0.463236890 0.563872260
0.344269970 0.228091490 0.942775040
0.599536750 0.463410010 0.692831920
0.594320490 0.228879060 0.815037450
0.603054160 0.657669720 0.741616160
0.361927510 0.593069440 0.517896110
0.111129730 0.589558060 0.213127090
0.333723640 0.177705720 0.541557540
0.083493190 0.176591490 0.216005230
0.361016960 0.588620220 0.046324350
0.110763490 0.596441150 0.742816720
0.333458860 0.176455990 0.041035840
0.083692590 0.177893280 0.714941240
0.842973490 0.595634180 0.517703090
0.613672680 0.588978120 0.210942070
0.833608720 0.177779980 0.541703640
0.583598200 0.176481240 0.215968180
0.861827050 0.589435610 0.044266140
0.591774910 0.593663320 0.743167070
0.833642840 0.176545280 0.040995450
0.583637700 0.177873580 0.715022800
0.011490180 0.593164520 0.152772910
0.932912800 0.174497240 0.601849070
0.182467490 0.173116220 0.155808590
0.261377030 0.593254830 0.106225600
0.013778770 0.621354880 0.741071560
0.932562800 0.173169950 0.101282050
0.183026390 0.174539390 0.654853990
0.939569540 0.621053410 0.517399440
0.512449870 0.592987700 0.151934430
0.432965350 0.174404940 0.601732470
0.682534770 0.173056720 0.155730180
0.761782400 0.593361400 0.104507680
0.432438890 0.173049080 0.101253730
0.682987120 0.174583960 0.654914380
0.456728900 0.724510960 0.640685790
0.467192550 0.683648790 0.634692230
0.806250650 0.672008450 0.720730930
0.391833600 0.680273300 0.388540090
0.562043660 0.680753340 0.875661160
0.138647260 0.670111980 0.535682940
0.425848870 0.793608300 0.664394820
0.580063930 0.796381970 0.562094690
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)
0.84800637 0.30675998 0.06342902
0.84796426 0.38509828 0.44477983
0.09779969 0.30676867 0.19334549
0.09780130 0.38302887 0.31815128
0.85346974 0.54065702 0.43512390
0.10288866 0.53704947 0.30862467
0.85005407 0.45817233 0.06473856
0.84444383 0.22889509 0.44200257
0.09901162 0.45815665 0.19308180
0.09445832 0.22823439 0.31425931
0.34429286 0.65696755 0.52119215
0.84799545 0.30737763 0.56427034
0.84923496 0.38318479 0.93904372
0.09814763 0.30750920 0.69316094
0.09897947 0.38536678 0.81212553
0.85024338 0.53692173 0.94906704
0.09892982 0.54066653 0.82283704
0.84963585 0.46385118 0.56315471
0.84440495 0.22815717 0.94265463
0.09863548 0.46406949 0.69333340
0.09443196 0.22892225 0.81491260
0.34776480 0.30664653 0.06353507
0.34832653 0.38487615 0.44428417
0.59789729 0.30668651 0.19316624
0.59848025 0.38300191 0.31768063
0.35516376 0.53882885 0.43284900
0.60550488 0.53688083 0.30723870
0.34874875 0.45781475 0.06589040
0.34457961 0.22884502 0.44193862
0.60030247 0.45800427 0.19195067
0.59451687 0.22816989 0.31410396
0.34808238 0.30729178 0.56416665
0.34847407 0.38305219 0.93932983
0.59801364 0.30739655 0.69323812
0.59883441 0.38511208 0.81278245
0.34793513 0.53648662 0.95039588
0.59749066 0.53862019 0.82498826
0.34902181 0.46323689 0.56387226
0.34426997 0.22809149 0.94277504
0.59953675 0.46341001 0.69283192
0.59432049 0.22887906 0.81503745
0.60305416 0.65766972 0.74161616
0.36192751 0.59306944 0.51789611
0.11112973 0.58955806 0.21312709
0.33372364 0.17770572 0.54155754
0.08349319 0.17659149 0.21600523
0.36101696 0.58862022 0.04632435
0.11076349 0.59644115 0.74281672
0.33345886 0.17645599 0.04103584
0.08369259 0.17789328 0.71494124
0.84297349 0.59563418 0.51770309
0.61367268 0.58897812 0.21094207
0.83360872 0.17777998 0.54170364
0.58359820 0.17648124 0.21596818
0.86182705 0.58943561 0.04426614
0.59177491 0.59366332 0.74316707
0.83364284 0.17654528 0.04099545
0.58363770 0.17787358 0.71502280
0.01149018 0.59316452 0.15277291
0.93291280 0.17449724 0.60184907
0.18246749 0.17311622 0.15580859
0.26137703 0.59325483 0.10622560
0.01377877 0.62135488 0.74107156
0.93256280 0.17316995 0.10128205
0.18302639 0.17453939 0.65485399
0.93956954 0.62105341 0.51739944
0.51244987 0.59298770 0.15193443
0.43296535 0.17440494 0.60173247
0.68253477 0.17305672 0.15573018
0.76178240 0.59336140 0.10450768
0.43243889 0.17304908 0.10125373
0.68298712 0.17458396 0.65491438
0.45672890 0.72451096 0.64068579
0.46719255 0.68364879 0.63469223
0.80625065 0.67200845 0.72073093
0.39183360 0.68027330 0.38854009
0.56204366 0.68075334 0.87566116
0.13864726 0.67011198 0.53568294
0.42584887 0.79360830 0.66439482
0.58006393 0.79638197 0.56209469
position of ions in cartesian coordinates (Angst):
6.49835761 7.76906461 0.68739678
6.49803492 9.75307606 4.82019466
0.74944880 7.76928469 2.09533534
0.74946114 9.70066577 3.44788814
6.54022396 13.69278782 4.71555084
0.78844609 13.60142229 3.34464579
6.51404934 11.60376406 0.70158861
6.47105751 5.79704283 4.79009677
0.75873595 11.60336695 2.09247767
0.72384355 5.78030981 3.40570985
2.63835062 16.63849156 5.64829484
6.49827393 7.78470733 6.11514438
6.50777242 9.70461463 10.17666095
0.75211510 7.78803950 7.51196533
0.75848958 9.75987614 8.80121552
6.51550005 13.59818712 10.28528627
0.75810910 13.69302867 8.91729894
6.51084448 11.74758775 6.10305401
6.47075957 5.77835412 10.21579332
0.75585355 11.75311672 7.51383432
0.72364155 5.79773069 8.83141972
2.66495644 7.76619135 0.68854607
2.66926103 9.74745035 4.81482306
4.58174672 7.76720389 2.09339277
4.58621400 9.69998297 3.44278758
2.72165541 13.64648722 4.69089715
4.64004445 13.59715128 3.32962567
2.67249655 11.59470792 0.71407140
2.64054801 5.79577475 4.78940373
4.60017786 11.59950774 2.08021932
4.55584223 5.77867627 3.40402628
2.66739009 7.78253308 6.11402067
2.67039165 9.70125637 10.17976159
4.58263832 7.78518650 7.51280175
4.58892797 9.75342556 8.80833473
2.66626169 13.58716744 10.29968725
4.57863068 13.64120266 8.94061227
2.67458903 11.73203012 6.11083029
2.63817521 5.77669069 10.21709823
4.59431007 11.73641460 7.50839965
4.55433735 5.79663685 8.83277276
4.62126433 16.65627486 8.03708715
2.77348670 15.02019525 5.61257480
0.85159823 14.93126534 2.30971369
2.55735763 4.50061061 5.86899987
0.63981666 4.47239139 2.34090484
2.76650907 14.90751342 0.50202903
0.84879170 15.10558785 8.05009793
2.55532859 4.46895969 0.44471607
0.64134469 4.50536079 7.74800410
6.45979015 15.08515037 5.61048299
4.70263511 14.91657766 2.28603406
6.38802698 4.50249133 5.87058319
4.47217137 4.46959918 2.34050332
6.60426687 14.92816415 0.47972367
4.53483031 15.03523597 8.05389476
6.38828845 4.47122107 0.44427835
4.47247406 4.50486186 7.74888799
0.08805040 15.02260327 1.65563975
7.14900408 4.41935200 6.52239485
1.39826662 4.38437601 1.68853820
2.00295832 15.02489048 1.15119445
0.10558809 15.73655796 8.03118517
7.14632199 4.38573679 1.09761991
1.40254953 4.42041950 7.09682295
7.20001534 15.72892287 5.60719226
3.92695460 15.01812509 1.64655292
3.31785677 4.41701439 6.52113123
5.23033220 4.38286910 1.68768845
5.83761471 15.02758949 1.13257690
3.31382246 4.38267561 1.09731300
5.23379860 4.42154829 7.09747741
3.49995923 18.34910948 6.94327848
3.58014323 17.31422599 6.87832472
6.17837936 17.01942041 7.81074848
3.00266006 17.22873765 4.21070998
4.30699677 17.24089524 9.48976766
1.06246782 16.97139003 5.80533530
3.26332248 20.09908253 7.20021941
4.44508790 20.16932905 6.09156630
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 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) : 0.2088362E+04 (-0.1160645E+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 = 21736.11866114
-Hartree energ DENC = -35919.71265707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70052423
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348499
eigenvalues EBANDS = -537.83488489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.36248127 eV
energy without entropy = 2088.35899629 energy(sigma->0) = 2088.36131961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229630E+04 (-0.2142192E+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 = 21736.11866114
-Hartree energ DENC = -35919.71265707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70052423
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00661963
eigenvalues EBANDS = -2767.46801705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26751624 eV
energy without entropy = -141.27413587 energy(sigma->0) = -141.26972278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204865E+03 (-0.3168756E+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 = 21736.11866114
-Hartree energ DENC = -35919.71265707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70052423
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00276605
eigenvalues EBANDS = -3087.94509924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.75398411 eV
energy without entropy = -461.75121806 energy(sigma->0) = -461.75306209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1352486E+02 (-0.1330299E+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 = 21736.11866114
-Hartree energ DENC = -35919.71265707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70052423
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00308656
eigenvalues EBANDS = -3101.46963694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.27884233 eV
energy without entropy = -475.27575577 energy(sigma->0) = -475.27781347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5421472E+00 (-0.5417054E+00)
number of electron 325.9999794 magnetization
augmentation part 12.3793671 magnetization
Broyden mixing:
rms(total) = 0.43528E+01 rms(broyden)= 0.43497E+01
rms(prec ) = 0.45625E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -35919.71265707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70052423
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00403372
eigenvalues EBANDS = -3102.01083699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82098953 eV
energy without entropy = -475.81695581 energy(sigma->0) = -475.81964496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1680412E+02 (-0.2425025E+02)
number of electron 325.9999813 magnetization
augmentation part 7.8882451 magnetization
Broyden mixing:
rms(total) = 0.41168E+01 rms(broyden)= 0.41148E+01
rms(prec ) = 0.45102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
0.5395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36303.31693799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19337767
PAW double counting = 19959.81877308 -19291.52054229
entropy T*S EENTRO = 0.05099896
eigenvalues EBANDS = -2722.24307538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.01687060 eV
energy without entropy = -459.06786956 energy(sigma->0) = -459.03387025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.9168679E+01 (-0.4226180E+01)
number of electron 325.9999835 magnetization
augmentation part 9.4010473 magnetization
Broyden mixing:
rms(total) = 0.19795E+01 rms(broyden)= 0.19771E+01
rms(prec ) = 0.20762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
1.1537 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36345.02464229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55619258
PAW double counting = 23606.09686383 -22935.72513815
entropy T*S EENTRO = -0.02946298
eigenvalues EBANDS = -2671.72253949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.84819115 eV
energy without entropy = -449.81872817 energy(sigma->0) = -449.83837016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4441461E+01 (-0.8399857E+00)
number of electron 325.9999834 magnetization
augmentation part 9.5059322 magnetization
Broyden mixing:
rms(total) = 0.11237E+01 rms(broyden)= 0.11235E+01
rms(prec ) = 0.12205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
0.4288 0.9348 1.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36387.69654191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08455594
PAW double counting = 29046.09742341 -28376.46154983
entropy T*S EENTRO = -0.01701234
eigenvalues EBANDS = -2628.41414061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40673000 eV
energy without entropy = -445.38971766 energy(sigma->0) = -445.40105922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1101816E+01 (-0.2373221E+01)
number of electron 325.9999838 magnetization
augmentation part 8.8964030 magnetization
Broyden mixing:
rms(total) = 0.98756E+00 rms(broyden)= 0.97977E+00
rms(prec ) = 0.10266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
1.9999 0.9628 0.4022 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36423.95564725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50882744
PAW double counting = 34718.31169333 -34049.75267692
entropy T*S EENTRO = 0.02731027
eigenvalues EBANDS = -2598.64858801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.50854579 eV
energy without entropy = -446.53585606 energy(sigma->0) = -446.51764921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5208261E+00 (-0.1425745E+00)
number of electron 325.9999838 magnetization
augmentation part 8.8639924 magnetization
Broyden mixing:
rms(total) = 0.88531E+00 rms(broyden)= 0.88505E+00
rms(prec ) = 0.93132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
1.7518 0.9760 0.4381 0.8557 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36424.23724822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63814311
PAW double counting = 34842.06927562 -34173.31765981
entropy T*S EENTRO = 0.02911409
eigenvalues EBANDS = -2598.16987984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98771970 eV
energy without entropy = -446.01683379 energy(sigma->0) = -445.99742440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1128476E+01 (-0.1725604E+00)
number of electron 325.9999838 magnetization
augmentation part 8.9723543 magnetization
Broyden mixing:
rms(total) = 0.56019E+00 rms(broyden)= 0.55991E+00
rms(prec ) = 0.59744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
1.7587 1.7587 1.2388 0.8795 0.4452 0.5617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36418.44621015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79427388
PAW double counting = 33971.55665703 -33302.06467292
entropy T*S EENTRO = 0.00327974
eigenvalues EBANDS = -2602.70310632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85924340 eV
energy without entropy = -444.86252314 energy(sigma->0) = -444.86033664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1088224E+00 (-0.6978309E+00)
number of electron 325.9999832 magnetization
augmentation part 9.7547012 magnetization
Broyden mixing:
rms(total) = 0.13807E+01 rms(broyden)= 0.13698E+01
rms(prec ) = 0.15109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
2.3553 1.0928 1.0928 0.8272 0.8272 0.4263 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36428.87806532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.86123364
PAW double counting = 33903.84763815 -33233.91658057
entropy T*S EENTRO = 0.01528490
eigenvalues EBANDS = -2592.89811191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96806577 eV
energy without entropy = -444.98335067 energy(sigma->0) = -444.97316074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4896692E+00 (-0.6066008E+00)
number of electron 325.9999839 magnetization
augmentation part 9.0130348 magnetization
Broyden mixing:
rms(total) = 0.37966E+00 rms(broyden)= 0.35203E+00
rms(prec ) = 0.39118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
2.3787 1.1470 1.1470 0.7328 0.7328 0.4474 0.5676 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36429.49135788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01510089
PAW double counting = 34718.25927983 -34048.64007155
entropy T*S EENTRO = 0.00655336
eigenvalues EBANDS = -2592.62843658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47839659 eV
energy without entropy = -444.48494995 energy(sigma->0) = -444.48058104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3474427E-01 (-0.1334404E-01)
number of electron 325.9999839 magnetization
augmentation part 8.9941301 magnetization
Broyden mixing:
rms(total) = 0.33710E+00 rms(broyden)= 0.33590E+00
rms(prec ) = 0.37595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9405
2.3366 1.2160 1.1401 0.8078 0.8078 0.7111 0.7111 0.4227 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36432.29721600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94584140
PAW double counting = 34725.49712866 -34055.87051589
entropy T*S EENTRO = 0.01953166
eigenvalues EBANDS = -2589.80844603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51314086 eV
energy without entropy = -444.53267252 energy(sigma->0) = -444.51965142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1127913E+00 (-0.1834171E-02)
number of electron 325.9999838 magnetization
augmentation part 9.0895590 magnetization
Broyden mixing:
rms(total) = 0.13685E+00 rms(broyden)= 0.13603E+00
rms(prec ) = 0.15317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
2.3839 1.5168 1.5168 0.9539 0.9539 0.7786 0.7786 0.4286 0.5657 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36436.27212594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96555654
PAW double counting = 34720.86081109 -34051.20511991
entropy T*S EENTRO = -0.02735305
eigenvalues EBANDS = -2585.72265363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40034955 eV
energy without entropy = -444.37299650 energy(sigma->0) = -444.39123187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6303474E-02 (-0.1077880E-02)
number of electron 325.9999838 magnetization
augmentation part 9.1107195 magnetization
Broyden mixing:
rms(total) = 0.98184E-01 rms(broyden)= 0.97907E-01
rms(prec ) = 0.10954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
2.6041 1.7775 1.7775 0.9915 0.9915 0.8145 0.8145 0.7132 0.7132 0.4277
0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36440.36214510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06847373
PAW double counting = 34796.07097852 -34126.43974933
entropy T*S EENTRO = -0.02814518
eigenvalues EBANDS = -2581.71660101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40665303 eV
energy without entropy = -444.37850785 energy(sigma->0) = -444.39727130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.9471992E-02 (-0.1586930E-01)
number of electron 325.9999838 magnetization
augmentation part 9.1758499 magnetization
Broyden mixing:
rms(total) = 0.76323E-01 rms(broyden)= 0.73965E-01
rms(prec ) = 0.81548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.5331 2.0868 1.5402 1.5402 0.9158 0.9158 0.8298 0.8298 0.5985 0.5985
0.4275 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36447.56704357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23008346
PAW double counting = 34887.40400921 -34217.79605737
entropy T*S EENTRO = -0.02007812
eigenvalues EBANDS = -2574.66757397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41612502 eV
energy without entropy = -444.39604690 energy(sigma->0) = -444.40943231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5459333E-02 (-0.4400317E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1622673 magnetization
Broyden mixing:
rms(total) = 0.38971E-01 rms(broyden)= 0.38968E-01
rms(prec ) = 0.43061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
2.6494 1.8598 1.5223 1.5223 1.0007 1.0007 0.8144 0.8144 0.6608 0.6154
0.6154 0.4276 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36448.57720583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24847120
PAW double counting = 34893.21041735 -34223.61347996
entropy T*S EENTRO = -0.01885251
eigenvalues EBANDS = -2573.67146995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42158435 eV
energy without entropy = -444.40273184 energy(sigma->0) = -444.41530018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2060884E-03 (-0.1564764E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1541374 magnetization
Broyden mixing:
rms(total) = 0.21487E-01 rms(broyden)= 0.21442E-01
rms(prec ) = 0.24045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.5153 1.7719 1.5047 1.5047 1.2873 1.2873 0.9930 0.9930 0.7754 0.7754
0.6057 0.6057 0.4276 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36449.37971067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27789132
PAW double counting = 34910.26018415 -34240.67425601
entropy T*S EENTRO = -0.01943205
eigenvalues EBANDS = -2572.88659036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42137827 eV
energy without entropy = -444.40194621 energy(sigma->0) = -444.41490091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1051079E-02 (-0.6764069E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1467147 magnetization
Broyden mixing:
rms(total) = 0.53118E-02 rms(broyden)= 0.49702E-02
rms(prec ) = 0.61639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
2.5836 1.8880 1.8880 1.7234 1.3778 1.3778 1.0086 0.9011 0.9011 0.7675
0.7675 0.6026 0.6026 0.4276 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36450.34224753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29732015
PAW double counting = 34915.89206535 -34246.30889908
entropy T*S EENTRO = -0.02042691
eigenvalues EBANDS = -2571.94077667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42242934 eV
energy without entropy = -444.40200243 energy(sigma->0) = -444.41562037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1136925E-02 (-0.2514437E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1466682 magnetization
Broyden mixing:
rms(total) = 0.61186E-02 rms(broyden)= 0.61078E-02
rms(prec ) = 0.69577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
3.1672 2.5829 1.8619 1.8619 1.1723 1.1723 0.8824 0.8824 1.0164 1.0164
0.7803 0.7803 0.6079 0.6079 0.4276 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36450.92808136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30451952
PAW double counting = 34911.36120810 -34241.77548361
entropy T*S EENTRO = -0.02047030
eigenvalues EBANDS = -2571.36579397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42356627 eV
energy without entropy = -444.40309597 energy(sigma->0) = -444.41674284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1080026E-02 (-0.1856146E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1505855 magnetization
Broyden mixing:
rms(total) = 0.14017E-01 rms(broyden)= 0.13990E-01
rms(prec ) = 0.15562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
2.9656 2.3533 1.8850 1.8850 1.4264 1.0990 1.0990 0.9958 0.9958 0.9045
0.9045 0.7805 0.7805 0.6059 0.6059 0.4276 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36451.87865691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31011874
PAW double counting = 34907.09818082 -34237.51424895
entropy T*S EENTRO = -0.01980109
eigenvalues EBANDS = -2570.42077425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42464630 eV
energy without entropy = -444.40484521 energy(sigma->0) = -444.41804593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3429762E-04 (-0.1818567E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1456329 magnetization
Broyden mixing:
rms(total) = 0.28595E-02 rms(broyden)= 0.26212E-02
rms(prec ) = 0.29607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
2.9909 2.3752 1.8913 1.8913 1.3017 1.3017 0.9790 0.9790 1.0914 0.9185
0.9185 0.8837 0.7724 0.7724 0.6071 0.6071 0.4276 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36452.01861564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31442605
PAW double counting = 34909.45268948 -34239.87223994
entropy T*S EENTRO = -0.02080702
eigenvalues EBANDS = -2570.28066887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42468059 eV
energy without entropy = -444.40387357 energy(sigma->0) = -444.41774492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4012636E-03 (-0.5002296E-05)
number of electron 325.9999838 magnetization
augmentation part 9.1453863 magnetization
Broyden mixing:
rms(total) = 0.23121E-02 rms(broyden)= 0.23067E-02
rms(prec ) = 0.26219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
2.9537 2.5227 2.5227 1.7185 1.7185 1.0207 1.0207 1.1515 1.1515 0.9868
0.9868 1.0508 0.7816 0.7816 0.8597 0.3033 0.4276 0.6068 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36452.33046568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31870467
PAW double counting = 34911.39793555 -34241.81846676
entropy T*S EENTRO = -0.02076632
eigenvalues EBANDS = -2569.97255866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42508186 eV
energy without entropy = -444.40431554 energy(sigma->0) = -444.41815975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4356242E-03 (-0.9441893E-05)
number of electron 325.9999838 magnetization
augmentation part 9.1429269 magnetization
Broyden mixing:
rms(total) = 0.32056E-02 rms(broyden)= 0.31706E-02
rms(prec ) = 0.34782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
3.4938 2.5963 2.2482 2.2482 1.5926 1.5926 0.9945 0.9945 1.1351 1.1351
0.9151 0.9151 0.7732 0.7732 0.3033 0.4276 0.9301 0.6066 0.6066 0.8018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36452.83367082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32505263
PAW double counting = 34914.57799357 -34244.99974412
entropy T*S EENTRO = -0.02114622
eigenvalues EBANDS = -2569.47453787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42551748 eV
energy without entropy = -444.40437126 energy(sigma->0) = -444.41846874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1596042E-03 (-0.2683510E-05)
number of electron 325.9999838 magnetization
augmentation part 9.1450153 magnetization
Broyden mixing:
rms(total) = 0.15148E-02 rms(broyden)= 0.14793E-02
rms(prec ) = 0.16835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
5.2621 2.7874 2.3554 1.9474 1.9474 1.2874 1.2874 1.0347 1.0347 0.9431
0.9431 1.0323 1.0323 0.9924 0.7760 0.7760 0.3033 0.4276 0.6063 0.6063
0.7347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36453.01012869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32123066
PAW double counting = 34911.42264333 -34241.84262501
entropy T*S EENTRO = -0.02081778
eigenvalues EBANDS = -2569.29651493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42567709 eV
energy without entropy = -444.40485931 energy(sigma->0) = -444.41873783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.8616959E-04 (-0.2363103E-05)
number of electron 325.9999838 magnetization
augmentation part 9.1442686 magnetization
Broyden mixing:
rms(total) = 0.12560E-02 rms(broyden)= 0.12424E-02
rms(prec ) = 0.13396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
5.5884 2.7538 1.9093 1.9093 1.9013 1.6360 1.3120 1.3120 1.0157 1.0157
0.9411 0.9411 0.3033 0.4276 0.7759 0.7759 0.9174 0.9174 0.6063 0.6063
0.7638 0.7638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36453.20179474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32321526
PAW double counting = 34911.44167519 -34241.86196911
entropy T*S EENTRO = -0.02100300
eigenvalues EBANDS = -2569.10642219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42576325 eV
energy without entropy = -444.40476025 energy(sigma->0) = -444.41876225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1992991E-04 (-0.4939950E-06)
number of electron 325.9999838 magnetization
augmentation part 9.1447817 magnetization
Broyden mixing:
rms(total) = 0.58670E-03 rms(broyden)= 0.58038E-03
rms(prec ) = 0.63223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
5.9223 2.6327 2.5334 2.5334 1.6675 1.6675 1.0037 1.0037 1.1946 1.1946
0.9326 0.9326 1.1595 1.1595 0.7766 0.7766 0.9230 0.9230 0.3033 0.4276
0.6061 0.6061 0.7200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36453.21974928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32212127
PAW double counting = 34910.24214138 -34240.66164356
entropy T*S EENTRO = -0.02090734
eigenvalues EBANDS = -2569.08828100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42578318 eV
energy without entropy = -444.40487585 energy(sigma->0) = -444.41881407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2670175E-04 (-0.7504433E-06)
number of electron 325.9999838 magnetization
augmentation part 9.1455679 magnetization
Broyden mixing:
rms(total) = 0.18360E-02 rms(broyden)= 0.18289E-02
rms(prec ) = 0.20325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
6.0944 2.6999 2.6253 2.6253 1.7650 1.7650 1.4891 1.1945 1.1945 1.0178
1.0178 0.9395 0.9395 0.3033 0.4276 1.0083 0.7758 0.7758 0.8669 0.8669
0.6062 0.6062 0.7842 0.7842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36453.23290832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32066126
PAW double counting = 34908.98495358 -34239.40305597
entropy T*S EENTRO = -0.02078550
eigenvalues EBANDS = -2569.07521029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42580989 eV
energy without entropy = -444.40502439 energy(sigma->0) = -444.41888139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8189258E-05 (-0.2607753E-06)
number of electron 325.9999838 magnetization
augmentation part 9.1455679 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21736.11866114
-Hartree energ DENC = -36453.24701271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32094445
PAW double counting = 34909.07594148 -34239.49406045
entropy T*S EENTRO = -0.02085674
eigenvalues EBANDS = -2569.06130946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42581808 eV
energy without entropy = -444.40496134 energy(sigma->0) = -444.41886583
--------------------------------------------------------------------------------------------------------
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 -89.5743 2 -89.6235 3 -89.5740 4 -89.5889 5 -89.7113
6 -89.7359 7 -89.4511 8 -89.9202 9 -89.4560 10 -89.9122
11 -90.5617 12 -89.5505 13 -89.5907 14 -89.5523 15 -89.6268
16 -89.7154 17 -89.7193 18 -89.5617 19 -89.9123 20 -89.5665
21 -89.9210 22 -89.5716 23 -89.6308 24 -89.5724 25 -89.5875
26 -89.8648 27 -89.6890 28 -89.4320 29 -89.9206 30 -89.4363
31 -89.9117 32 -89.5534 33 -89.5882 34 -89.5538 35 -89.6335
36 -89.6766 37 -89.8529 38 -89.5905 39 -89.9113 40 -89.5924
41 -89.9197 42 -90.5423 43 -76.5761 44 -76.5867 45 -76.7132
46 -76.7186 47 -76.5164 48 -76.3192 49 -76.7181 50 -76.7154
51 -76.3010 52 -76.5283 53 -76.7128 54 -76.7171 55 -76.5553
56 -76.5642 57 -76.7179 58 -76.7125 59 -39.8074 60 -40.0222
61 -40.0529 62 -39.7487 63 -40.2575 64 -40.0514 65 -40.0246
66 -40.1609 67 -39.7172 68 -40.0247 69 -40.0526 70 -39.7219
71 -40.0530 72 -40.0212 73 -38.6667 74 -68.4635 75 -80.9152
76 -80.5985 77 -80.6187 78 -80.9941 79 -80.0243 80 -79.7750
E-fermi : -0.5295 XC(G=0): -5.5699 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2742 2.00000
2 -25.2232 2.00000
3 -24.6464 2.00000
4 -24.6370 2.00000
5 -24.2239 2.00000
6 -21.4542 2.00000
7 -21.4108 2.00000
8 -21.3492 2.00000
9 -20.9394 2.00000
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14 -20.7817 2.00000
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17 -20.6226 2.00000
18 -20.6029 2.00000
19 -20.5480 2.00000
20 -20.4822 2.00000
21 -20.4211 2.00000
22 -20.2112 2.00000
23 -16.4968 2.00000
24 -12.1039 2.00000
25 -11.4354 2.00000
26 -11.1153 2.00000
27 -11.0282 2.00000
28 -10.7340 2.00000
29 -10.7162 2.00000
30 -10.4785 2.00000
31 -10.4162 2.00000
32 -10.2185 2.00000
33 -10.1882 2.00000
34 -10.0803 2.00000
35 -10.0639 2.00000
36 -9.9746 2.00000
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40 -9.7821 2.00000
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51 -8.6170 2.00000
52 -8.4858 2.00000
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55 -8.1427 2.00000
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70 -6.7828 2.00000
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95 -5.0603 2.00000
96 -4.9270 2.00000
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100 -4.7414 2.00000
101 -4.7403 2.00000
102 -4.7331 2.00000
103 -4.5795 2.00000
104 -4.5567 2.00000
105 -4.5029 2.00000
106 -4.4519 2.00000
107 -4.4365 2.00000
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111 -4.3463 2.00000
112 -4.3252 2.00000
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114 -4.2676 2.00000
115 -4.2285 2.00000
116 -4.1831 2.00000
117 -4.1544 2.00000
118 -4.1451 2.00000
119 -4.0890 2.00000
120 -3.9679 2.00000
121 -3.9315 2.00000
122 -3.9107 2.00000
123 -3.8397 2.00000
124 -3.8370 2.00000
125 -3.7558 2.00000
126 -3.5313 2.00000
127 -3.4825 2.00000
128 -3.4632 2.00000
129 -3.4546 2.00000
130 -3.3694 2.00000
131 -3.3042 2.00000
132 -3.2728 2.00000
133 -3.2250 2.00000
134 -3.2052 2.00000
135 -3.1905 2.00000
136 -2.9389 2.00000
137 -2.8991 2.00000
138 -2.5355 2.00000
139 -2.4163 2.00000
140 -2.3873 2.00000
141 -2.3231 2.00000
142 -2.3033 2.00000
143 -2.2084 2.00000
144 -2.1923 2.00000
145 -2.0820 2.00000
146 -2.0728 2.00000
147 -2.0577 2.00000
148 -2.0354 2.00000
149 -1.9918 2.00000
150 -1.9849 2.00000
151 -1.9600 2.00000
152 -1.9060 2.00000
153 -1.8526 2.00000
154 -1.8304 2.00000
155 -1.7042 2.00000
156 -1.6861 2.00000
157 -1.5408 2.00000
158 -1.5292 2.00000
159 -1.4053 2.00000
160 -1.1900 2.00003
161 -0.9982 2.00453
162 -0.7321 2.05288
163 -0.4543 0.41088
164 -0.4170 0.19493
165 0.5606 -0.00000
166 0.8883 -0.00000
167 0.8934 -0.00000
168 0.9548 -0.00000
169 0.9602 -0.00000
170 0.9648 -0.00000
171 1.1336 -0.00000
172 1.1648 -0.00000
173 1.1914 -0.00000
174 1.2520 -0.00000
175 1.2988 -0.00000
176 1.4661 -0.00000
177 1.4808 -0.00000
178 1.6287 -0.00000
179 1.7796 -0.00000
180 1.8177 -0.00000
181 1.9489 -0.00000
182 1.9524 -0.00000
183 2.3225 -0.00000
184 2.3293 -0.00000
185 2.4025 -0.00000
186 2.4796 -0.00000
187 2.4838 -0.00000
188 2.5213 -0.00000
189 2.6497 -0.00000
190 2.6985 -0.00000
191 2.7081 -0.00000
192 2.7366 -0.00000
193 2.7715 -0.00000
194 2.7806 -0.00000
195 2.7927 -0.00000
196 3.0653 -0.00000
197 3.0737 -0.00000
198 3.1488 -0.00000
199 3.2352 -0.00000
200 3.4161 -0.00000
201 3.4285 -0.00000
202 3.4339 -0.00000
203 3.4579 -0.00000
204 3.4604 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2715 2.00000
2 -25.2246 2.00000
3 -24.6459 2.00000
4 -24.6365 2.00000
5 -24.2232 2.00000
6 -21.2966 2.00000
7 -21.2954 2.00000
8 -21.2635 2.00000
9 -21.2622 2.00000
10 -21.1890 2.00000
11 -21.1651 2.00000
12 -20.9389 2.00000
13 -20.7123 2.00000
14 -20.6457 2.00000
15 -20.6025 2.00000
16 -20.6015 2.00000
17 -20.5931 2.00000
18 -20.5624 2.00000
19 -20.5611 2.00000
20 -20.5459 2.00000
21 -20.3868 2.00000
22 -20.3491 2.00000
23 -16.4964 2.00000
24 -11.5796 2.00000
25 -11.5684 2.00000
26 -10.9878 2.00000
27 -10.9384 2.00000
28 -10.7800 2.00000
29 -10.6831 2.00000
30 -10.5781 2.00000
31 -10.5617 2.00000
32 -10.5366 2.00000
33 -10.3999 2.00000
34 -10.3344 2.00000
35 -10.2580 2.00000
36 -10.1237 2.00000
37 -10.0570 2.00000
38 -10.0250 2.00000
39 -9.9878 2.00000
40 -9.5970 2.00000
41 -9.5676 2.00000
42 -9.4249 2.00000
43 -9.3682 2.00000
44 -9.2964 2.00000
45 -9.2358 2.00000
46 -9.1338 2.00000
47 -9.1310 2.00000
48 -9.0978 2.00000
49 -9.0568 2.00000
50 -8.5847 2.00000
51 -8.4562 2.00000
52 -8.4005 2.00000
53 -8.1997 2.00000
54 -8.1973 2.00000
55 -8.1130 2.00000
56 -8.0443 2.00000
57 -7.9901 2.00000
58 -7.8173 2.00000
59 -7.6072 2.00000
60 -7.3593 2.00000
61 -7.3243 2.00000
62 -7.2682 2.00000
63 -7.2629 2.00000
64 -7.1758 2.00000
65 -7.1487 2.00000
66 -7.1257 2.00000
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68 -6.9051 2.00000
69 -6.8911 2.00000
70 -6.6226 2.00000
71 -6.6162 2.00000
72 -6.5106 2.00000
73 -6.4178 2.00000
74 -6.3950 2.00000
75 -6.2921 2.00000
76 -6.1464 2.00000
77 -5.9667 2.00000
78 -5.8428 2.00000
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80 -5.7986 2.00000
81 -5.7485 2.00000
82 -5.7271 2.00000
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84 -5.6354 2.00000
85 -5.6019 2.00000
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88 -5.4117 2.00000
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91 -5.1951 2.00000
92 -5.1784 2.00000
93 -5.1144 2.00000
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95 -5.0970 2.00000
96 -4.9680 2.00000
97 -4.9482 2.00000
98 -4.9355 2.00000
99 -4.8948 2.00000
100 -4.8448 2.00000
101 -4.7779 2.00000
102 -4.7520 2.00000
103 -4.7272 2.00000
104 -4.6907 2.00000
105 -4.6598 2.00000
106 -4.6316 2.00000
107 -4.5688 2.00000
108 -4.5108 2.00000
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110 -4.3752 2.00000
111 -4.3525 2.00000
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113 -4.3167 2.00000
114 -4.3026 2.00000
115 -4.2483 2.00000
116 -4.2293 2.00000
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118 -4.1106 2.00000
119 -4.0836 2.00000
120 -4.0401 2.00000
121 -3.9797 2.00000
122 -3.9577 2.00000
123 -3.8528 2.00000
124 -3.8076 2.00000
125 -3.7257 2.00000
126 -3.6966 2.00000
127 -3.6483 2.00000
128 -3.6410 2.00000
129 -3.5777 2.00000
130 -3.5646 2.00000
131 -3.4425 2.00000
132 -3.3979 2.00000
133 -3.2285 2.00000
134 -3.1936 2.00000
135 -3.1081 2.00000
136 -3.0842 2.00000
137 -3.0076 2.00000
138 -3.0042 2.00000
139 -2.8494 2.00000
140 -2.8333 2.00000
141 -2.8238 2.00000
142 -2.7795 2.00000
143 -2.6646 2.00000
144 -2.6189 2.00000
145 -2.5320 2.00000
146 -2.4607 2.00000
147 -2.3940 2.00000
148 -2.3219 2.00000
149 -2.1774 2.00000
150 -2.0729 2.00000
151 -2.0697 2.00000
152 -1.9733 2.00000
153 -1.9600 2.00000
154 -1.9270 2.00000
155 -1.9140 2.00000
156 -1.7842 2.00000
157 -1.7740 2.00000
158 -1.6921 2.00000
159 -1.6661 2.00000
160 -1.6111 2.00000
161 -1.5961 2.00000
162 -1.4584 2.00000
163 -1.4449 2.00000
164 -0.4530 0.40246
165 0.6274 -0.00000
166 0.6345 -0.00000
167 1.1018 -0.00000
168 1.1033 -0.00000
169 1.8055 -0.00000
170 1.8167 -0.00000
171 1.8613 -0.00000
172 1.8686 -0.00000
173 1.8904 -0.00000
174 1.8968 -0.00000
175 2.0472 -0.00000
176 2.0535 -0.00000
177 2.2457 -0.00000
178 2.2579 -0.00000
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180 2.4507 -0.00000
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200 3.7501 -0.00000
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203 3.8767 -0.00000
204 3.8883 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2736 2.00000
2 -25.2226 2.00000
3 -24.6460 2.00000
4 -24.6369 2.00000
5 -24.2237 2.00000
6 -21.4378 2.00000
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140 -2.5408 2.00000
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soft charge-density along one line, spin component 1
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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 27745.87878-33143.71171 27133.88608 55.89355 -58.71929 -160.74312
Hartree 32157.79357-26877.19068 31172.30595 50.42049 -57.62432 -100.66284
E(xc) -1327.82616 -1329.48908 -1327.30690 0.03827 0.03574 -0.21334
Local -64146.18102 55741.95454-62539.34307 -116.04048 116.73625 235.92659
n-local 898.40473 907.27160 907.80834 -1.44680 0.05181 -0.18285
augment -27.45880 -17.21912 -25.02565 0.37531 0.23537 5.50994
Kinetic 4551.73217 4555.64906 4513.07845 10.36182 -1.04215 18.86876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1000858 -18.1787344 -20.0401547 -0.3978173 -0.3266024 -1.4968615
in kB -2.3615127 -13.8477817 -15.2657320 -0.3030402 -0.2487918 -1.1402450
external PRESSURE = -10.4916755 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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length of vectors
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0.403E+02 -.854E+02 0.316E+02 -.455E+02 0.863E+02 -.362E+02 0.513E+01 -.859E+00 0.453E+01 0.748E-04 -.147E-02 0.274E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.811E+00 -.466E+01 0.577E-04 0.102E-02 0.477E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 0.560E-04 0.865E-03 -.754E-04
0.421E+02 -.854E+02 -.289E+02 -.473E+02 0.865E+02 0.334E+02 0.513E+01 -.104E+01 -.449E+01 0.856E-04 -.145E-02 -.586E-04
0.447E+02 -.117E+03 -.170E+02 -.509E+02 0.123E+03 0.167E+02 0.613E+01 -.552E+01 0.307E+00 -.107E-03 -.166E-02 0.141E-03
-.416E+02 0.109E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.832E+00 -.471E+01 0.771E-04 0.854E-03 0.312E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.823E+00 0.466E+01 0.797E-04 0.101E-02 -.616E-05
-.417E+02 -.116E+03 0.184E+02 0.475E+02 0.121E+03 -.182E+02 -.593E+01 -.547E+01 -.129E+00 0.329E-04 -.177E-02 -.935E-04
0.383E+02 -.820E+02 0.300E+02 -.435E+02 0.830E+02 -.344E+02 0.518E+01 -.932E+00 0.440E+01 -.238E-04 -.143E-02 -.500E-04
-.412E+02 0.108E+03 -.307E+02 0.465E+02 -.109E+03 0.354E+02 -.527E+01 0.815E+00 -.467E+01 0.372E-04 0.102E-02 0.344E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.842E+00 0.471E+01 0.582E-04 0.864E-03 -.769E-04
0.350E+02 -.845E+02 -.330E+02 -.401E+02 0.854E+02 0.375E+02 0.507E+01 -.907E+00 -.444E+01 0.446E-04 -.145E-02 -.779E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 0.717E-04 0.854E-03 0.266E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.812E+00 0.466E+01 0.209E-04 0.101E-02 0.431E-04
0.103E+02 -.141E+03 -.837E+01 -.108E+02 0.148E+03 0.880E+01 0.509E+00 -.673E+01 -.418E+00 -.294E-03 -.427E-02 0.327E-03
0.970E+01 -.489E+03 -.913E+01 -.942E+01 0.485E+03 0.898E+01 -.305E+00 0.320E+01 0.179E+00 -.381E-03 -.137E-01 0.612E-03
-.206E+03 -.747E+03 -.498E+02 0.247E+03 0.761E+03 0.427E+02 -.410E+02 -.131E+02 0.708E+01 0.508E-03 -.133E-01 0.232E-02
-.548E+02 -.773E+03 0.321E+03 0.662E+02 0.791E+03 -.364E+03 -.113E+02 -.187E+02 0.427E+02 -.102E-02 -.127E-01 -.308E-02
0.506E+02 -.780E+03 -.323E+03 -.603E+02 0.798E+03 0.366E+03 0.975E+01 -.182E+02 -.432E+02 0.826E-03 -.117E-01 0.313E-02
0.201E+03 -.745E+03 0.576E+02 -.242E+03 0.757E+03 -.526E+02 0.409E+02 -.124E+02 -.501E+01 -.158E-03 -.134E-01 -.130E-02
0.193E+03 -.696E+03 -.192E+03 -.205E+03 0.701E+03 0.203E+03 0.121E+02 -.555E+01 -.114E+02 -.198E-01 -.271E-02 0.205E-01
-.205E+03 -.675E+03 0.210E+03 0.218E+03 0.678E+03 -.222E+03 -.123E+02 -.283E+01 0.116E+02 0.189E-01 0.584E-04 -.184E-01
-----------------------------------------------------------------------------------------------
-.742E+02 -.213E+00 0.413E+00 -.227E-12 0.205E-11 0.142E-12 0.742E+02 0.308E+00 -.415E+00 0.181E-04 -.136E+00 0.440E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49836 7.76906 0.68740 0.001792 -0.004817 0.003942
6.49803 9.75308 4.82019 -0.001286 -0.005141 0.001454
0.74945 7.76928 2.09534 -0.002178 -0.004996 -0.007361
0.74946 9.70067 3.44789 0.002080 -0.013057 0.000374
6.54022 13.69279 4.71555 -0.007576 -0.028745 -0.026626
0.78845 13.60142 3.34465 0.002907 0.008902 0.011953
6.51405 11.60376 0.70159 -0.008286 -0.006626 0.002488
6.47106 5.79704 4.79010 0.002981 0.000615 0.001341
0.75874 11.60337 2.09248 0.014759 0.000846 0.005046
0.72384 5.78031 3.40571 0.002806 0.002934 -0.004400
2.63835 16.63849 5.64829 0.030456 0.023181 0.049616
6.49827 7.78471 6.11514 0.002924 -0.002144 0.001412
6.50777 9.70461 10.17666 0.001358 -0.017868 -0.005079
0.75212 7.78804 7.51197 -0.002327 -0.005534 -0.005908
0.75849 9.75988 8.80122 0.005217 -0.001092 0.005094
6.51550 13.59819 10.28529 0.003676 0.000020 -0.011775
0.75811 13.69303 8.91730 0.000084 0.021497 -0.018620
6.51084 11.74759 6.10305 0.003511 0.005257 0.014691
6.47076 5.77835 10.21579 0.003738 0.006378 0.003514
0.75585 11.75312 7.51383 0.003788 0.015127 -0.001497
0.72364 5.79773 8.83142 0.002568 0.000268 0.000990
2.66496 7.76619 0.68855 0.001532 -0.000353 0.006436
2.66926 9.74745 4.81482 0.000163 0.007727 0.003708
4.58175 7.76720 2.09339 0.003630 -0.002912 -0.006726
4.58621 9.69998 3.44279 0.001136 -0.011479 -0.002629
2.72166 13.64649 4.69090 0.003421 -0.017389 0.000072
4.64004 13.59715 3.32963 -0.009657 0.004570 0.005652
2.67250 11.59471 0.71407 0.004333 0.005751 -0.015027
2.64055 5.79577 4.78940 0.002524 -0.003665 0.001053
4.60018 11.59951 2.08022 -0.010307 0.010566 0.019377
4.55584 5.77868 3.40403 0.002948 0.004111 -0.002911
2.66739 7.78253 6.11402 0.003127 -0.004244 0.003786
2.67039 9.70126 10.17976 0.002028 -0.006887 -0.000484
4.58264 7.78519 7.51280 0.001712 0.000323 -0.001282
4.58893 9.75343 8.80833 -0.002842 0.001638 0.000065
2.66626 13.58717 10.29969 -0.011663 0.005593 -0.001651
4.57863 13.64120 8.94061 -0.013214 -0.014392 0.010669
2.67459 11.73203 6.11083 -0.001256 0.018563 0.008124
2.63818 5.77669 10.21710 0.000590 0.001557 0.003530
4.59431 11.73641 7.50840 -0.001690 0.009220 -0.009191
4.55434 5.79664 8.83277 0.002512 -0.002683 0.000671
4.62126 16.65627 8.03709 -0.042030 0.033730 -0.064643
2.77349 15.02020 5.61257 0.002217 -0.054814 -0.003303
0.85160 14.93127 2.30971 0.005464 -0.002998 0.004403
2.55736 4.50061 5.86900 -0.000872 -0.003712 -0.000093
0.63982 4.47239 2.34090 -0.000063 0.001440 0.001063
2.76651 14.90751 0.50203 0.010507 -0.002455 -0.003413
0.84879 15.10559 8.05010 0.112595 -0.127745 0.024564
2.55533 4.46896 0.44472 0.000187 -0.000774 -0.002175
0.64134 4.50536 7.74800 -0.000842 0.001454 0.000513
6.45979 15.08515 5.61048 0.053909 0.069282 0.004769
4.70264 14.91658 2.28603 0.006905 -0.005971 0.004238
6.38803 4.50249 5.87058 -0.000213 0.000194 -0.000580
4.47217 4.46960 2.34050 0.000394 0.003083 0.001672
6.60427 14.92816 0.47972 -0.000409 -0.004481 -0.004769
4.53483 15.03524 8.05389 -0.015707 -0.047277 -0.001008
6.38829 4.47122 0.44428 0.000942 0.004249 -0.003330
4.47247 4.50486 7.74889 -0.000546 -0.002478 0.001034
0.08805 15.02260 1.65564 -0.006694 0.002917 0.000940
7.14900 4.41935 6.52239 0.003314 0.000448 0.000499
1.39827 4.38438 1.68854 0.002896 0.002721 0.000470
2.00296 15.02489 1.15119 -0.004721 -0.007066 -0.001168
0.10559 15.73656 8.03119 -0.132410 0.088277 0.001284
7.14632 4.38574 1.09762 0.001856 0.002320 -0.001180
1.40255 4.42042 7.09682 0.003555 0.002032 -0.000392
7.20002 15.72892 5.60719 -0.062196 -0.044974 -0.001276
3.92695 15.01813 1.64655 -0.002102 0.002981 0.001304
3.31786 4.41701 6.52113 0.003533 0.001644 0.001138
5.23033 4.38287 1.68769 0.001973 0.002589 0.000332
5.83761 15.02759 1.13258 -0.003573 0.009116 0.007615
3.31382 4.38268 1.09731 0.002459 0.001798 -0.000938
5.23380 4.42155 7.09748 0.002617 0.000251 -0.000244
3.49996 18.34911 6.94328 -0.011534 0.070221 0.008118
3.58014 17.31423 6.87832 -0.028401 -0.058088 0.024016
6.17838 17.01942 7.81075 -0.001878 0.012556 0.010827
3.00266 17.22874 4.21071 -0.002342 0.008802 -0.014243
4.30700 17.24090 9.48977 0.002392 -0.008459 -0.001306
1.06247 16.97139 5.80534 0.030338 0.007288 -0.014266
3.26332 20.09908 7.20022 0.012060 -0.005119 -0.014414
4.44509 20.16933 6.09157 0.014403 0.046397 -0.009952
-----------------------------------------------------------------------------------
total drift: -0.028367 -0.039988 0.002886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4258180759 eV
energy without entropy= -444.4049613408 energy(sigma->0) = -444.41886583
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.163 1.794
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 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
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 1.790
17 0.705 0.924 0.162 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.771
20 0.725 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.717
26 0.704 0.918 0.164 1.786
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 1.726
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 0.486 2.069
43 1.236 2.976 0.005 4.217
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 4.188
47 1.247 2.935 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
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 2.978 0.005 4.219
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 0.148 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 0.152
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 0.137 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 0.146 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 3.754 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 5.01 177.23
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 792.712
User time (sec): 790.477
System time (sec): 2.236
Elapsed time (sec): 792.934
Maximum memory used (kb): 1588108.
Average memory used (kb): N/A
Minor page faults: 173542
Major page faults: 0
Voluntary context switches: 9037