iterations/neb0_image02_iter11_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 10:25:22
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 2.35 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 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 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 0.347 0.658 0.524- 78 1.61 76 1.62 43 1.64 74 1.69
12 0.848 0.307 0.564- 2 2.35 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 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.37
17 0.098 0.540 0.824- 48 1.68 16 2.34 36 2.36 20 2.38
18 0.850 0.464 0.562- 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 2.38
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 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.539 0.824- 56 1.65 36 2.35 16 2.37 40 2.38
38 0.350 0.463 0.563- 23 2.37 40 2.38 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 0.464 0.692- 35 2.37 38 2.38 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 0.601 0.659 0.740- 77 1.60 75 1.62 56 1.64 74 1.69
43 0.357 0.593 0.520- 11 1.64 26 1.66
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.333 0.178 0.541- 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 0.115 0.597 0.747- 63 0.98 17 1.68
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.520- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.743- 42 1.64 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 0.152- 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 0.026 0.624 0.734- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 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 0.457 0.727 0.641- 74 1.03
74 0.468 0.687 0.634- 73 1.03 42 1.69 11 1.69
75 0.806 0.673 0.721- 42 1.62
76 0.377 0.681 0.386- 11 1.62
77 0.559 0.681 0.875- 42 1.60
78 0.142 0.669 0.544- 11 1.61
79 0.426 0.793 0.666- 80 1.71
80 0.572 0.778 0.552- 79 1.71
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)
0.848036450 0.306846010 0.063238500
0.848374260 0.385077740 0.444663190
0.097871800 0.306827920 0.193131640
0.098261150 0.383012840 0.317984380
0.854740150 0.540829850 0.435123190
0.103288080 0.537163170 0.307967480
0.848835470 0.458088130 0.065321770
0.844372560 0.229011590 0.442050110
0.099057160 0.458185370 0.192986350
0.094392480 0.228356240 0.314158660
0.346510880 0.657520580 0.523989930
0.848017390 0.307460550 0.564293930
0.849137320 0.383275680 0.938991860
0.098018650 0.307706240 0.693427190
0.099159220 0.385732430 0.812112170
0.850025530 0.536689000 0.949376870
0.098143740 0.539562380 0.824233910
0.849956490 0.463942760 0.562424600
0.844390720 0.228267860 0.942786260
0.099075720 0.464307840 0.692667450
0.094399210 0.229100040 0.814986990
0.347841610 0.306814200 0.063285380
0.348705870 0.384746000 0.444253950
0.597957200 0.306787980 0.192925730
0.598778000 0.382982930 0.317686810
0.354464960 0.538828390 0.433139120
0.605522820 0.537672320 0.308126060
0.349469820 0.457980790 0.066004310
0.344492090 0.228869360 0.441994440
0.599863990 0.458465160 0.193721620
0.594454020 0.228302800 0.313947870
0.347964960 0.307270120 0.564315820
0.348870460 0.383266580 0.939220220
0.598012450 0.307580550 0.693345950
0.599023040 0.385420450 0.812446530
0.348386610 0.536541440 0.950469980
0.597608140 0.539348660 0.823649430
0.349514200 0.463177580 0.563156520
0.344276470 0.228245700 0.942858600
0.599863450 0.463772450 0.692388760
0.594328100 0.229034680 0.815047260
0.601360810 0.659177220 0.740229960
0.357166660 0.592781580 0.520251340
0.111825210 0.589515540 0.212256110
0.333484730 0.177685730 0.541425490
0.083333710 0.176702110 0.216042920
0.361015370 0.588733570 0.046130670
0.115098290 0.596909390 0.747174960
0.333349790 0.176640610 0.041103080
0.083562440 0.178172010 0.714835600
0.846566870 0.595244430 0.520464540
0.614431590 0.589061020 0.209816920
0.833460360 0.177908690 0.541694400
0.583572860 0.176626090 0.215875910
0.862083840 0.589241230 0.044258660
0.592035060 0.594593650 0.742594060
0.833575640 0.176676670 0.041074550
0.583444040 0.178098470 0.714936620
0.011939060 0.593282220 0.152024550
0.932724220 0.174636500 0.601893220
0.182327260 0.173199740 0.155874900
0.261437400 0.593302210 0.106292350
0.025928960 0.624082580 0.733516460
0.932438900 0.173287810 0.101414780
0.182908630 0.174755570 0.654778310
0.941963850 0.621058670 0.521313250
0.512812120 0.593231880 0.150973380
0.432621920 0.174401750 0.601689610
0.682470580 0.173177970 0.155587460
0.762262180 0.593243380 0.104804990
0.432378710 0.173177360 0.101262070
0.682767580 0.174774890 0.654810770
0.456688570 0.726988050 0.640524560
0.468138360 0.686672060 0.634461870
0.805752200 0.673228240 0.721322770
0.376709930 0.680602910 0.385930840
0.559006420 0.680862150 0.875434610
0.142295300 0.669324810 0.544490040
0.425606850 0.792842310 0.665856110
0.572033690 0.778460860 0.551927820
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)
0.84803645 0.30684601 0.06323850
0.84837426 0.38507774 0.44466319
0.09787180 0.30682792 0.19313164
0.09826115 0.38301284 0.31798438
0.85474015 0.54082985 0.43512319
0.10328808 0.53716317 0.30796748
0.84883547 0.45808813 0.06532177
0.84437256 0.22901159 0.44205011
0.09905716 0.45818537 0.19298635
0.09439248 0.22835624 0.31415866
0.34651088 0.65752058 0.52398993
0.84801739 0.30746055 0.56429393
0.84913732 0.38327568 0.93899186
0.09801865 0.30770624 0.69342719
0.09915922 0.38573243 0.81211217
0.85002553 0.53668900 0.94937687
0.09814374 0.53956238 0.82423391
0.84995649 0.46394276 0.56242460
0.84439072 0.22826786 0.94278626
0.09907572 0.46430784 0.69266745
0.09439921 0.22910004 0.81498699
0.34784161 0.30681420 0.06328538
0.34870587 0.38474600 0.44425395
0.59795720 0.30678798 0.19292573
0.59877800 0.38298293 0.31768681
0.35446496 0.53882839 0.43313912
0.60552282 0.53767232 0.30812606
0.34946982 0.45798079 0.06600431
0.34449209 0.22886936 0.44199444
0.59986399 0.45846516 0.19372162
0.59445402 0.22830280 0.31394787
0.34796496 0.30727012 0.56431582
0.34887046 0.38326658 0.93922022
0.59801245 0.30758055 0.69334595
0.59902304 0.38542045 0.81244653
0.34838661 0.53654144 0.95046998
0.59760814 0.53934866 0.82364943
0.34951420 0.46317758 0.56315652
0.34427647 0.22824570 0.94285860
0.59986345 0.46377245 0.69238876
0.59432810 0.22903468 0.81504726
0.60136081 0.65917722 0.74022996
0.35716666 0.59278158 0.52025134
0.11182521 0.58951554 0.21225611
0.33348473 0.17768573 0.54142549
0.08333371 0.17670211 0.21604292
0.36101537 0.58873357 0.04613067
0.11509829 0.59690939 0.74717496
0.33334979 0.17664061 0.04110308
0.08356244 0.17817201 0.71483560
0.84656687 0.59524443 0.52046454
0.61443159 0.58906102 0.20981692
0.83346036 0.17790869 0.54169440
0.58357286 0.17662609 0.21587591
0.86208384 0.58924123 0.04425866
0.59203506 0.59459365 0.74259406
0.83357564 0.17667667 0.04107455
0.58344404 0.17809847 0.71493662
0.01193906 0.59328222 0.15202455
0.93272422 0.17463650 0.60189322
0.18232726 0.17319974 0.15587490
0.26143740 0.59330221 0.10629235
0.02592896 0.62408258 0.73351646
0.93243890 0.17328781 0.10141478
0.18290863 0.17475557 0.65477831
0.94196385 0.62105867 0.52131325
0.51281212 0.59323188 0.15097338
0.43262192 0.17440175 0.60168961
0.68247058 0.17317797 0.15558746
0.76226218 0.59324338 0.10480499
0.43237871 0.17317736 0.10126207
0.68276758 0.17477489 0.65481077
0.45668857 0.72698805 0.64052456
0.46813836 0.68667206 0.63446187
0.80575220 0.67322824 0.72132277
0.37670993 0.68060291 0.38593084
0.55900642 0.68086215 0.87543461
0.14229530 0.66932481 0.54449004
0.42560685 0.79284231 0.66585611
0.57203369 0.77846086 0.55192782
position of ions in cartesian coordinates (Angst):
6.49858812 7.77124342 0.68533207
6.50117679 9.75255586 4.81893060
0.75000139 7.77078527 2.09301780
0.75298502 9.70025979 3.44607940
6.54995924 13.69716495 4.71554314
0.79150689 13.60430188 3.33752365
6.50471109 11.60163160 0.70790901
6.47051136 5.79999333 4.79061198
0.75908492 11.60409432 2.09144325
0.72333901 5.78339581 3.40461908
2.65534752 16.65249771 5.67861511
6.49844206 7.78680738 6.11540004
6.50702420 9.70691653 10.17609892
0.75112672 7.79302978 7.51485075
0.75986702 9.76913667 8.80107074
6.51383064 13.59229295 10.28864398
0.75208529 13.66506475 8.93243718
6.51330158 11.74990713 6.09514162
6.47065053 5.78115748 10.21721982
0.75922715 11.75915322 7.50661725
0.72339059 5.80223343 8.83222591
2.66554504 7.77043779 0.68584012
2.67216795 9.74415415 4.81449556
4.58220582 7.76977374 2.09078630
4.58849569 9.69950228 3.44285456
2.71630043 13.64647557 4.69404126
4.64018192 13.61719671 3.33924222
2.67802218 11.59891308 0.71530587
2.63987733 5.79639119 4.79000866
4.59681774 11.61118034 2.09941156
4.55536060 5.78204237 3.40233469
2.66649028 7.78198451 6.11563726
2.67342922 9.70668606 10.17857372
4.58262921 7.78984653 7.51397033
4.59037346 9.76123540 8.80469428
2.66972143 13.58855582 10.30049030
4.57953094 13.65965203 8.92610302
2.67836227 11.73052803 6.10307363
2.63822502 5.78059625 10.21800379
4.59681360 11.74559382 7.50359701
4.55439566 5.80057811 8.83287907
4.60828802 16.69445411 8.02206454
2.73700383 15.01290485 5.63809904
0.85692777 14.93018847 2.30027465
2.55552683 4.50010434 5.86756881
0.63859455 4.47519298 2.34131330
2.76649688 14.91038414 0.49993006
0.88200971 15.11744659 8.09732931
2.55449278 4.47363542 0.44544476
0.64034733 4.51241996 7.74685925
6.48732658 15.07527948 5.64040954
4.70845072 14.91867720 2.27384051
6.38689008 4.50575106 5.87048305
4.47197718 4.47326768 2.33950336
6.60623467 14.92324124 0.47964261
4.53682387 15.05879770 8.04768490
6.38777349 4.47454868 0.44513558
4.47099002 4.51055747 7.74795403
0.09149021 15.02558416 1.64752957
7.14755897 4.42287893 6.52287332
1.39719203 4.38649126 1.68925682
2.00342094 15.02609043 1.15191783
0.19869621 15.80564024 7.94930859
7.14537253 4.38872173 1.09905834
1.40164712 4.42589452 7.09600279
7.21836318 15.72905609 5.64960723
3.92973056 15.02430924 1.63613777
3.31522504 4.41693360 6.52066674
5.22984030 4.38593990 1.68614176
5.84129131 15.02460049 1.13579893
3.31336129 4.38592445 1.09740338
5.23211624 4.42638382 7.09635457
3.49965018 18.41184475 6.94153119
3.58739107 17.39079393 6.87582825
6.17455968 17.05031305 7.81716240
2.88676586 17.23708542 4.18243286
4.28372210 17.24365098 9.48731248
1.09042311 16.95145400 5.90078013
3.26146785 20.07968291 7.21605579
4.38355137 19.71545543 5.98138529
--------------------------------------------------------------------------------------------------------
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 810242. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9227. 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 2368
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) : 0.2087579E+04 (-0.1160590E+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 = 22000.61171283
-Hartree energ DENC = -36187.15187326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60821376
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01505174
eigenvalues EBANDS = -535.59155990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.57889805 eV
energy without entropy = 2087.56384631 energy(sigma->0) = 2087.57388081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229011E+04 (-0.2141122E+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 = 22000.61171283
-Hartree energ DENC = -36187.15187326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60821376
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00657606
eigenvalues EBANDS = -2764.59422214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.43223986 eV
energy without entropy = -141.43881592 energy(sigma->0) = -141.43443188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3215295E+03 (-0.3162999E+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 = 22000.61171283
-Hartree energ DENC = -36187.15187326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60821376
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03010341
eigenvalues EBANDS = -3086.08704775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.96174495 eV
energy without entropy = -462.93164153 energy(sigma->0) = -462.95171048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1326556E+02 (-0.1321175E+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 = 22000.61171283
-Hartree energ DENC = -36187.15187326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60821376
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03061839
eigenvalues EBANDS = -3099.35209508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.22730725 eV
energy without entropy = -476.19668887 energy(sigma->0) = -476.21710113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4822078E+00 (-0.4818927E+00)
number of electron 325.9999680 magnetization
augmentation part 12.3441355 magnetization
Broyden mixing:
rms(total) = 0.43203E+01 rms(broyden)= 0.43172E+01
rms(prec ) = 0.45258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36187.15187326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60821376
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03059239
eigenvalues EBANDS = -3099.83432887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.70951504 eV
energy without entropy = -476.67892265 energy(sigma->0) = -476.69931758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2173473E+02 (-0.1494160E+02)
number of electron 325.9999688 magnetization
augmentation part 7.8863342 magnetization
Broyden mixing:
rms(total) = 0.40682E+01 rms(broyden)= 0.40663E+01
rms(prec ) = 0.44657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36573.65783708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85713950
PAW double counting = 19916.86539697 -19248.43872624
entropy T*S EENTRO = 0.01871256
eigenvalues EBANDS = -2712.11306232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.97478957 eV
energy without entropy = -454.99350213 energy(sigma->0) = -454.98102709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2043675E+01 (-0.4217802E+01)
number of electron 325.9999732 magnetization
augmentation part 9.6103060 magnetization
Broyden mixing:
rms(total) = 0.21923E+01 rms(broyden)= 0.21898E+01
rms(prec ) = 0.23329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
1.1567 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36612.79563628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28778156
PAW double counting = 23551.12876052 -22880.68229684
entropy T*S EENTRO = -0.02117276
eigenvalues EBANDS = -2671.34213819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.93111496 eV
energy without entropy = -452.90994220 energy(sigma->0) = -452.92405738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6950407E+01 (-0.9470769E+00)
number of electron 325.9999726 magnetization
augmentation part 9.6592344 magnetization
Broyden mixing:
rms(total) = 0.13163E+01 rms(broyden)= 0.13162E+01
rms(prec ) = 0.14583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
0.4069 0.9454 2.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36657.95931324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10373616
PAW double counting = 28995.30684166 -28325.80948697
entropy T*S EENTRO = -0.01872365
eigenvalues EBANDS = -2623.09734856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98070757 eV
energy without entropy = -445.96198392 energy(sigma->0) = -445.97446635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2033075E+01 (-0.2895226E+01)
number of electron 325.9999709 magnetization
augmentation part 8.1779275 magnetization
Broyden mixing:
rms(total) = 0.20055E+01 rms(broyden)= 0.20006E+01
rms(prec ) = 0.22442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
1.9161 0.9993 0.3643 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36682.48088001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70160195
PAW double counting = 34832.36950220 -34164.12583224
entropy T*S EENTRO = -0.07822309
eigenvalues EBANDS = -2605.89353841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.01378256 eV
energy without entropy = -447.93555947 energy(sigma->0) = -447.98770820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2307857E+01 (-0.1974582E+01)
number of electron 325.9999723 magnetization
augmentation part 8.8428110 magnetization
Broyden mixing:
rms(total) = 0.10265E+01 rms(broyden)= 0.10228E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7650
1.9339 0.9873 0.3754 0.2643 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36688.69047054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.86164611
PAW double counting = 34569.97614838 -33901.16768337
entropy T*S EENTRO = 0.00329139
eigenvalues EBANDS = -2597.18244505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70592605 eV
energy without entropy = -445.70921743 energy(sigma->0) = -445.70702317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1276024E+00 (-0.2793062E-01)
number of electron 325.9999722 magnetization
augmentation part 8.8855837 magnetization
Broyden mixing:
rms(total) = 0.98261E+00 rms(broyden)= 0.98247E+00
rms(prec ) = 0.10271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8113
1.9169 0.9303 0.6144 0.6144 0.3959 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36688.16762047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.01876196
PAW double counting = 34597.24674005 -33928.40967781
entropy T*S EENTRO = 0.00377001
eigenvalues EBANDS = -2597.76388444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57832368 eV
energy without entropy = -445.58209368 energy(sigma->0) = -445.57958035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1755932E+00 (-0.1036025E-01)
number of electron 325.9999722 magnetization
augmentation part 8.8409169 magnetization
Broyden mixing:
rms(total) = 0.88744E+00 rms(broyden)= 0.88743E+00
rms(prec ) = 0.93306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.4526 2.4526 1.0738 1.0738 0.4842 0.4842 0.4725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36691.36900179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43792760
PAW double counting = 34357.85512112 -33689.07376101
entropy T*S EENTRO = 0.00801650
eigenvalues EBANDS = -2594.75461996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40273051 eV
energy without entropy = -445.41074700 energy(sigma->0) = -445.40540267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8689963E+00 (-0.5218801E+00)
number of electron 325.9999741 magnetization
augmentation part 8.1852108 magnetization
Broyden mixing:
rms(total) = 0.19601E+01 rms(broyden)= 0.19539E+01
rms(prec ) = 0.21949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1023
2.5890 2.5890 0.9979 0.9979 0.4917 0.4917 0.4619 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36683.84370086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37854169
PAW double counting = 33368.06072467 -32699.11123459
entropy T*S EENTRO = 0.03528108
eigenvalues EBANDS = -2605.28492586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27172682 eV
energy without entropy = -446.30700791 energy(sigma->0) = -446.28348718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1269742E+01 (-0.7743695E+00)
number of electron 325.9999720 magnetization
augmentation part 8.7707490 magnetization
Broyden mixing:
rms(total) = 0.66221E+00 rms(broyden)= 0.64970E+00
rms(prec ) = 0.70326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9994
2.2673 2.2673 0.8826 0.8826 0.9980 0.5261 0.4975 0.4975 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36686.07234697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47215021
PAW double counting = 33328.31516657 -32659.22471006
entropy T*S EENTRO = 0.04814653
eigenvalues EBANDS = -2602.03397847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00198517 eV
energy without entropy = -445.05013169 energy(sigma->0) = -445.01803401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3486835E+00 (-0.3498840E-01)
number of electron 325.9999720 magnetization
augmentation part 8.8527815 magnetization
Broyden mixing:
rms(total) = 0.42905E+00 rms(broyden)= 0.42816E+00
rms(prec ) = 0.47855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
2.2216 2.2216 0.8715 0.8715 1.0295 0.6298 0.4579 0.4579 0.3421 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36687.03776388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57368673
PAW double counting = 33761.18035677 -33091.85158100
entropy T*S EENTRO = 0.02010540
eigenvalues EBANDS = -2600.03169269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65330162 eV
energy without entropy = -444.67340703 energy(sigma->0) = -444.66000343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1055867E+00 (-0.1033482E-01)
number of electron 325.9999720 magnetization
augmentation part 8.8873037 magnetization
Broyden mixing:
rms(total) = 0.41594E+00 rms(broyden)= 0.41593E+00
rms(prec ) = 0.47335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
2.4805 1.6755 1.2409 0.8692 0.8692 0.5044 0.5051 0.5051 0.5421 0.5421
0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36687.86978519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42470016
PAW double counting = 33810.15198604 -33140.77452830
entropy T*S EENTRO = 0.02045071
eigenvalues EBANDS = -2598.99412534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54771488 eV
energy without entropy = -444.56816559 energy(sigma->0) = -444.55453178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4063759E-01 (-0.9154086E-03)
number of electron 325.9999720 magnetization
augmentation part 8.8827292 magnetization
Broyden mixing:
rms(total) = 0.40912E+00 rms(broyden)= 0.40912E+00
rms(prec ) = 0.46595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
2.5549 1.2354 1.2354 1.2617 1.2617 1.0826 1.0826 0.6738 0.4910 0.4910
0.4741 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36691.87188383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58698222
PAW double counting = 34003.15356996 -33333.82897830
entropy T*S EENTRO = 0.02011077
eigenvalues EBANDS = -2595.06046515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50707729 eV
energy without entropy = -444.52718806 energy(sigma->0) = -444.51378088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1873749E+00 (-0.8075256E-01)
number of electron 325.9999723 magnetization
augmentation part 9.0530828 magnetization
Broyden mixing:
rms(total) = 0.38178E+00 rms(broyden)= 0.37930E+00
rms(prec ) = 0.38637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
2.4487 1.3166 1.3166 1.4450 1.0323 1.0323 0.8077 0.8077 0.8438 0.4936
0.4936 0.4777 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36708.18856457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88851643
PAW double counting = 34555.29058007 -33886.09730432
entropy T*S EENTRO = -0.02615499
eigenvalues EBANDS = -2578.68036203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31970238 eV
energy without entropy = -444.29354738 energy(sigma->0) = -444.31098405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1236981E+00 (-0.7072121E-02)
number of electron 325.9999723 magnetization
augmentation part 9.1144595 magnetization
Broyden mixing:
rms(total) = 0.27018E+00 rms(broyden)= 0.26968E+00
rms(prec ) = 0.27689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
2.4082 1.5830 1.2249 1.2249 1.1323 1.1323 0.9110 0.9110 0.7641 0.4932
0.4932 0.6436 0.4758 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36706.56297529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49324136
PAW double counting = 34663.85546984 -33994.50098077
entropy T*S EENTRO = -0.03837721
eigenvalues EBANDS = -2579.93596919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19600423 eV
energy without entropy = -444.15762702 energy(sigma->0) = -444.18321183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3786342E-01 (-0.8106809E-02)
number of electron 325.9999723 magnetization
augmentation part 9.1224207 magnetization
Broyden mixing:
rms(total) = 0.11060E+00 rms(broyden)= 0.11019E+00
rms(prec ) = 0.11286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
2.3970 1.4477 1.4477 1.5592 1.0766 1.0766 0.9453 0.9453 0.8653 0.4788
0.4925 0.4925 0.5808 0.5808 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36701.78577618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16456887
PAW double counting = 34582.44792359 -33912.95420718
entropy T*S EENTRO = -0.01996690
eigenvalues EBANDS = -2584.50427005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15814081 eV
energy without entropy = -444.13817391 energy(sigma->0) = -444.15148517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1423830E-01 (-0.9621036E-03)
number of electron 325.9999723 magnetization
augmentation part 9.1016514 magnetization
Broyden mixing:
rms(total) = 0.79641E-01 rms(broyden)= 0.79147E-01
rms(prec ) = 0.90756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
2.4287 1.7263 1.7263 1.7576 1.0602 1.0602 0.9669 0.9669 0.7548 0.7548
0.7413 0.7413 0.4932 0.4932 0.4763 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36700.85398442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09609817
PAW double counting = 34568.61784682 -33899.09894209
entropy T*S EENTRO = -0.02015112
eigenvalues EBANDS = -2585.40683350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17237911 eV
energy without entropy = -444.15222799 energy(sigma->0) = -444.16566207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7633221E-03 (-0.1300805E-02)
number of electron 325.9999722 magnetization
augmentation part 9.1148765 magnetization
Broyden mixing:
rms(total) = 0.71078E-01 rms(broyden)= 0.71064E-01
rms(prec ) = 0.80867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
2.5410 1.7595 1.7595 1.0291 1.0291 1.4719 1.4719 1.1953 0.8326 0.8326
0.7115 0.7115 0.4930 0.4930 0.4767 0.7348 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36701.74694625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97636770
PAW double counting = 34634.89640972 -33965.29234273
entropy T*S EENTRO = -0.02003280
eigenvalues EBANDS = -2584.47865847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17161579 eV
energy without entropy = -444.15158299 energy(sigma->0) = -444.16493819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1993211E-02 (-0.5837841E-03)
number of electron 325.9999723 magnetization
augmentation part 9.1774388 magnetization
Broyden mixing:
rms(total) = 0.62022E-01 rms(broyden)= 0.60413E-01
rms(prec ) = 0.68595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
2.5291 1.7476 1.7476 1.5449 1.5449 1.0316 1.0316 1.0907 0.8462 0.8462
0.7127 0.7127 0.4931 0.4931 0.7104 0.4765 0.1820 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36706.92914212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06599181
PAW double counting = 34758.26415630 -34088.67862179
entropy T*S EENTRO = -0.03200457
eigenvalues EBANDS = -2579.35358924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16962258 eV
energy without entropy = -444.13761800 energy(sigma->0) = -444.15895439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4274378E-02 (-0.3344638E-03)
number of electron 325.9999723 magnetization
augmentation part 9.1807171 magnetization
Broyden mixing:
rms(total) = 0.60111E-01 rms(broyden)= 0.60063E-01
rms(prec ) = 0.68046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9693
2.5119 1.7514 1.7514 1.0314 1.0314 1.4538 1.4538 1.2414 0.8621 0.8621
0.7592 0.6664 0.6664 0.4931 0.4931 0.4767 0.1820 0.3647 0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36706.88557052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05884464
PAW double counting = 34757.94147802 -34088.35461235
entropy T*S EENTRO = -0.03164992
eigenvalues EBANDS = -2579.39597385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17389695 eV
energy without entropy = -444.14224703 energy(sigma->0) = -444.16334698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2150980E-02 (-0.3229346E-04)
number of electron 325.9999723 magnetization
augmentation part 9.1643270 magnetization
Broyden mixing:
rms(total) = 0.26388E-01 rms(broyden)= 0.26112E-01
rms(prec ) = 0.29161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
2.5644 1.7558 1.7558 1.7428 1.7428 1.0358 1.0358 1.1365 1.1365 0.9090
0.8436 0.8436 0.4767 0.4931 0.4931 0.6075 0.6075 0.5630 0.5630 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36706.33410850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04490071
PAW double counting = 34749.85941740 -34080.26872854
entropy T*S EENTRO = -0.02515867
eigenvalues EBANDS = -2579.94165541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17174597 eV
energy without entropy = -444.14658730 energy(sigma->0) = -444.16335975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1712677E-02 (-0.8222840E-04)
number of electron 325.9999723 magnetization
augmentation part 9.1679262 magnetization
Broyden mixing:
rms(total) = 0.36764E-01 rms(broyden)= 0.36757E-01
rms(prec ) = 0.41178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
2.5366 2.5366 1.7827 1.7827 1.5033 1.5033 1.0348 1.0348 1.0070 1.0070
0.8286 0.7446 0.7446 0.6294 0.6294 0.4766 0.4931 0.4931 0.5388 0.5388
0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36707.53706152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09305249
PAW double counting = 34749.42893384 -34079.84999292
entropy T*S EENTRO = -0.02768645
eigenvalues EBANDS = -2578.77429112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17345865 eV
energy without entropy = -444.14577220 energy(sigma->0) = -444.16422983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4854166E-04 (-0.7324296E-04)
number of electron 325.9999723 magnetization
augmentation part 9.1488641 magnetization
Broyden mixing:
rms(total) = 0.83130E-02 rms(broyden)= 0.75742E-02
rms(prec ) = 0.80924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
2.7952 2.3820 1.7779 1.7779 1.6200 1.6200 1.0344 1.0344 0.9633 0.9633
0.8286 0.8286 0.7439 0.7439 0.6308 0.6308 0.4766 0.4932 0.4932 0.5331
0.5331 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36708.05193541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11814842
PAW double counting = 34746.70121863 -34077.12938299
entropy T*S EENTRO = -0.02243206
eigenvalues EBANDS = -2578.28271081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17350719 eV
energy without entropy = -444.15107513 energy(sigma->0) = -444.16602984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1231978E-02 (-0.4897115E-04)
number of electron 325.9999723 magnetization
augmentation part 9.1430066 magnetization
Broyden mixing:
rms(total) = 0.70737E-02 rms(broyden)= 0.69618E-02
rms(prec ) = 0.75778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
2.9260 2.5661 1.7794 1.7794 1.7985 1.7985 1.0342 1.0342 0.9705 0.9705
0.9531 0.9531 0.7470 0.7470 0.7330 0.6280 0.6280 0.4931 0.4931 0.4767
0.5443 0.5443 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36708.45608903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13637235
PAW double counting = 34750.22262063 -34080.65750486
entropy T*S EENTRO = -0.02161907
eigenvalues EBANDS = -2577.89210623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17473917 eV
energy without entropy = -444.15312011 energy(sigma->0) = -444.16753282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.9222381E-03 (-0.1628430E-04)
number of electron 325.9999723 magnetization
augmentation part 9.1388979 magnetization
Broyden mixing:
rms(total) = 0.17373E-01 rms(broyden)= 0.17291E-01
rms(prec ) = 0.19510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
3.1215 2.4739 1.7841 1.7841 1.6030 1.6030 1.0343 1.0343 1.2364 1.0195
1.0195 0.9854 0.9854 0.7809 0.7156 0.7156 0.4767 0.4931 0.4931 0.6316
0.6316 0.1820 0.5379 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36708.15987243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11977248
PAW double counting = 34725.63705675 -34056.06114673
entropy T*S EENTRO = -0.02004231
eigenvalues EBANDS = -2578.18501620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17566141 eV
energy without entropy = -444.15561910 energy(sigma->0) = -444.16898064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1143456E-03 (-0.6025133E-05)
number of electron 325.9999723 magnetization
augmentation part 9.1392767 magnetization
Broyden mixing:
rms(total) = 0.15706E-01 rms(broyden)= 0.15705E-01
rms(prec ) = 0.17745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
3.1683 2.4781 1.7960 1.7960 1.5252 1.5252 1.0343 1.0343 1.3916 1.3916
1.0428 1.0428 0.8997 0.7968 0.7968 0.7577 0.7577 0.6253 0.6253 0.4767
0.4931 0.4931 0.1820 0.5399 0.5399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36708.40923860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12580436
PAW double counting = 34722.24223986 -34052.66662457
entropy T*S EENTRO = -0.02018080
eigenvalues EBANDS = -2577.94136305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17577575 eV
energy without entropy = -444.15559495 energy(sigma->0) = -444.16904882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.3660364E-04 (-0.5148637E-05)
number of electron 325.9999723 magnetization
augmentation part 9.1427993 magnetization
Broyden mixing:
rms(total) = 0.82210E-02 rms(broyden)= 0.81836E-02
rms(prec ) = 0.92230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
4.6178 2.5255 2.2634 1.7908 1.7908 1.8452 1.8452 1.0342 1.0342 1.0731
1.0731 1.1008 1.1008 0.8672 0.8672 0.7611 0.7430 0.7430 0.4767 0.4931
0.4931 0.6278 0.6278 0.1820 0.5400 0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36708.67480820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12469704
PAW double counting = 34721.38684765 -34051.80904883
entropy T*S EENTRO = -0.02103617
eigenvalues EBANDS = -2577.67605088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17581236 eV
energy without entropy = -444.15477619 energy(sigma->0) = -444.16880030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4427691E-03 (-0.8018226E-05)
number of electron 325.9999723 magnetization
augmentation part 9.1419943 magnetization
Broyden mixing:
rms(total) = 0.88788E-02 rms(broyden)= 0.88786E-02
rms(prec ) = 0.10074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
5.1264 2.5682 1.7925 1.7925 2.1591 1.8170 1.8170 1.0343 1.0343 1.1237
1.1237 1.1436 1.1436 0.9142 0.9142 0.5399 0.5399 0.1820 0.7479 0.7479
0.6249 0.6249 0.6987 0.6987 0.4931 0.4931 0.4767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36708.99862294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12986173
PAW double counting = 34716.23820888 -34046.66035759
entropy T*S EENTRO = -0.02091590
eigenvalues EBANDS = -2577.35801635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17625513 eV
energy without entropy = -444.15533922 energy(sigma->0) = -444.16928316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.5695438E-06 (-0.1399083E-05)
number of electron 325.9999723 magnetization
augmentation part 9.1419943 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22000.61171283
-Hartree energ DENC = -36709.19411467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13275762
PAW double counting = 34720.45219232 -34050.87610362
entropy T*S EENTRO = -0.02160402
eigenvalues EBANDS = -2577.16296923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17625456 eV
energy without entropy = -444.15465053 energy(sigma->0) = -444.16905322
--------------------------------------------------------------------------------------------------------
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 -89.6900 2 -89.7324 3 -89.6902 4 -89.6996 5 -89.8217
6 -89.8332 7 -89.5526 8 -90.0333 9 -89.5622 10 -90.0254
11 -90.5043 12 -89.6639 13 -89.7040 14 -89.6677 15 -89.7447
16 -89.8013 17 -89.8157 18 -89.6763 19 -90.0227 20 -89.6839
21 -90.0314 22 -89.6883 23 -89.7405 24 -89.6904 25 -89.6954
26 -89.9579 27 -89.8128 28 -89.5342 29 -90.0352 30 -89.5453
31 -90.0273 32 -89.6668 33 -89.7032 34 -89.6690 35 -89.7485
36 -89.7727 37 -89.9484 38 -89.7061 39 -90.0220 40 -89.7069
41 -90.0325 42 -90.4425 43 -76.5416 44 -76.6553 45 -76.8187
46 -76.8238 47 -76.5703 48 -76.1860 49 -76.8226 50 -76.8198
51 -76.3459 52 -76.6191 53 -76.8171 54 -76.8218 55 -76.5991
56 -76.5219 57 -76.8231 58 -76.8168 59 -39.8531 60 -40.1245
61 -40.1581 62 -39.7769 63 -40.0806 64 -40.1545 65 -40.1291
66 -40.1908 67 -39.7698 68 -40.1310 69 -40.1536 70 -39.7544
71 -40.1567 72 -40.1245 73 -38.5126 74 -68.3107 75 -80.7161
76 -80.3500 77 -80.4635 78 -80.8466 79 -79.4564 80 -79.2820
E-fermi : -0.7001 XC(G=0): -5.5647 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1360 2.00000
2 -25.0260 2.00000
3 -24.4665 2.00000
4 -24.3406 2.00000
5 -23.3576 2.00000
6 -21.5609 2.00000
7 -21.5177 2.00000
8 -21.4184 2.00000
9 -21.0291 2.00000
10 -21.0288 2.00000
11 -21.0252 2.00000
12 -21.0231 2.00000
13 -20.8570 2.00000
14 -20.8002 2.00000
15 -20.7747 2.00000
16 -20.6404 2.00000
17 -20.5884 2.00000
18 -20.5815 2.00000
19 -20.5273 2.00000
20 -20.5047 2.00000
21 -20.3382 2.00000
22 -20.2547 2.00000
23 -16.4003 2.00000
24 -12.2130 2.00000
25 -11.5368 2.00000
26 -11.2178 2.00000
27 -11.1360 2.00000
28 -10.8021 2.00000
29 -10.7928 2.00000
30 -10.5827 2.00000
31 -10.4775 2.00000
32 -10.2928 2.00000
33 -10.2802 2.00000
34 -10.1699 2.00000
35 -10.1521 2.00000
36 -10.0679 2.00000
37 -10.0557 2.00000
38 -9.9276 2.00000
39 -9.8882 2.00000
40 -9.8792 2.00000
41 -9.5781 2.00000
42 -9.5519 2.00000
43 -9.4830 2.00000
44 -9.4624 2.00000
45 -9.3325 2.00000
46 -9.1995 2.00000
47 -9.1192 2.00000
48 -9.0063 2.00000
49 -8.9295 2.00000
50 -8.7301 2.00000
51 -8.6991 2.00000
52 -8.5641 2.00000
53 -8.5271 2.00000
54 -8.3185 2.00000
55 -8.2095 2.00000
56 -7.9882 2.00000
57 -7.9629 2.00000
58 -7.8354 2.00000
59 -7.6663 2.00000
60 -7.6431 2.00000
61 -7.5505 2.00000
62 -7.5099 2.00000
63 -7.4721 2.00000
64 -7.4378 2.00000
65 -7.1197 2.00000
66 -6.9932 2.00000
67 -6.9482 2.00000
68 -6.9048 2.00000
69 -6.8398 2.00000
70 -6.8148 2.00000
71 -6.7512 2.00000
72 -6.7285 2.00000
73 -6.6763 2.00000
74 -6.6552 2.00000
75 -6.5840 2.00000
76 -6.5035 2.00000
77 -6.3873 2.00000
78 -6.2235 2.00000
79 -6.1448 2.00000
80 -6.0944 2.00000
81 -5.9072 2.00000
82 -5.7819 2.00000
83 -5.7261 2.00000
84 -5.6572 2.00000
85 -5.6468 2.00000
86 -5.5722 2.00000
87 -5.5542 2.00000
88 -5.5204 2.00000
89 -5.4786 2.00000
90 -5.4141 2.00000
91 -5.3989 2.00000
92 -5.2319 2.00000
93 -5.2021 2.00000
94 -5.0583 2.00000
95 -5.0119 2.00000
96 -4.9300 2.00000
97 -4.8592 2.00000
98 -4.8471 2.00000
99 -4.8436 2.00000
100 -4.7819 2.00000
101 -4.7337 2.00000
102 -4.6483 2.00000
103 -4.6300 2.00000
104 -4.5833 2.00000
105 -4.5563 2.00000
106 -4.5193 2.00000
107 -4.4860 2.00000
108 -4.4780 2.00000
109 -4.4078 2.00000
110 -4.3724 2.00000
111 -4.3621 2.00000
112 -4.3381 2.00000
113 -4.3128 2.00000
114 -4.2507 2.00000
115 -4.2412 2.00000
116 -4.2247 2.00000
117 -4.0618 2.00000
118 -4.0433 2.00000
119 -3.9715 2.00000
120 -3.9583 2.00000
121 -3.9324 2.00000
122 -3.8760 2.00000
123 -3.8265 2.00000
124 -3.7178 2.00000
125 -3.6117 2.00000
126 -3.6028 2.00000
127 -3.5671 2.00000
128 -3.5471 2.00000
129 -3.5070 2.00000
130 -3.4484 2.00000
131 -3.3835 2.00000
132 -3.3394 2.00000
133 -3.3220 2.00000
134 -3.2931 2.00000
135 -3.2594 2.00000
136 -3.0461 2.00000
137 -3.0024 2.00000
138 -2.5590 2.00000
139 -2.5029 2.00000
140 -2.4762 2.00000
141 -2.3959 2.00000
142 -2.3092 2.00000
143 -2.1824 2.00000
144 -2.1765 2.00000
145 -2.1664 2.00000
146 -2.1444 2.00000
147 -2.0968 2.00000
148 -2.0879 2.00000
149 -2.0741 2.00000
150 -2.0733 2.00000
151 -2.0102 2.00000
152 -1.9882 2.00000
153 -1.9223 2.00000
154 -1.8120 2.00000
155 -1.7975 2.00000
156 -1.7887 2.00000
157 -1.6505 2.00000
158 -1.6059 2.00000
159 -1.5069 2.00000
160 -1.2962 2.00021
161 -1.0818 2.02125
162 -0.8331 1.89404
163 -0.6381 0.50189
164 -0.5166 -0.02876
165 0.4536 -0.00000
166 0.7781 -0.00000
167 0.7856 -0.00000
168 0.8512 -0.00000
169 0.8544 -0.00000
170 0.8591 -0.00000
171 1.0295 -0.00000
172 1.0578 -0.00000
173 1.0959 -0.00000
174 1.1438 -0.00000
175 1.2018 -0.00000
176 1.3587 -0.00000
177 1.3738 -0.00000
178 1.5205 -0.00000
179 1.6869 -0.00000
180 1.7281 -0.00000
181 1.8400 -0.00000
182 1.8463 -0.00000
183 2.2188 -0.00000
184 2.2261 -0.00000
185 2.2935 -0.00000
186 2.3700 -0.00000
187 2.3883 -0.00000
188 2.4217 -0.00000
189 2.5444 -0.00000
190 2.5894 -0.00000
191 2.6085 -0.00000
192 2.6323 -0.00000
193 2.6693 -0.00000
194 2.6886 -0.00000
195 2.6951 -0.00000
196 2.9568 -0.00000
197 2.9640 -0.00000
198 3.0381 -0.00000
199 3.1317 -0.00000
200 3.3123 -0.00000
201 3.3276 -0.00000
202 3.3363 -0.00000
203 3.3386 -0.00000
204 3.3647 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1344 2.00000
2 -25.0263 2.00000
3 -24.4660 2.00000
4 -24.3400 2.00000
5 -23.3571 2.00000
6 -21.4035 2.00000
7 -21.4017 2.00000
8 -21.3705 2.00000
9 -21.3687 2.00000
10 -21.2543 2.00000
11 -21.2350 2.00000
12 -20.7740 2.00000
13 -20.7094 2.00000
14 -20.7072 2.00000
15 -20.6691 2.00000
16 -20.6669 2.00000
17 -20.6298 2.00000
18 -20.5950 2.00000
19 -20.5060 2.00000
20 -20.4462 2.00000
21 -20.4032 2.00000
22 -20.3225 2.00000
23 -16.3998 2.00000
24 -11.6859 2.00000
25 -11.6784 2.00000
26 -11.0735 2.00000
27 -11.0423 2.00000
28 -10.8408 2.00000
29 -10.7922 2.00000
30 -10.6794 2.00000
31 -10.6670 2.00000
32 -10.5997 2.00000
33 -10.4875 2.00000
34 -10.4230 2.00000
35 -10.3603 2.00000
36 -10.2045 2.00000
37 -10.1555 2.00000
38 -10.1311 2.00000
39 -10.0909 2.00000
40 -9.6288 2.00000
41 -9.6083 2.00000
42 -9.5206 2.00000
43 -9.4496 2.00000
44 -9.3986 2.00000
45 -9.3234 2.00000
46 -9.2412 2.00000
47 -9.2385 2.00000
48 -9.1620 2.00000
49 -9.1246 2.00000
50 -8.5860 2.00000
51 -8.5445 2.00000
52 -8.4986 2.00000
53 -8.3064 2.00000
54 -8.2995 2.00000
55 -8.2134 2.00000
56 -8.1337 2.00000
57 -7.9239 2.00000
58 -7.8524 2.00000
59 -7.6594 2.00000
60 -7.4342 2.00000
61 -7.3916 2.00000
62 -7.3763 2.00000
63 -7.3245 2.00000
64 -7.2597 2.00000
65 -7.2154 2.00000
66 -7.0109 2.00000
67 -6.9923 2.00000
68 -6.8134 2.00000
69 -6.7493 2.00000
70 -6.7008 2.00000
71 -6.5988 2.00000
72 -6.5068 2.00000
73 -6.4897 2.00000
74 -6.3344 2.00000
75 -6.2202 2.00000
76 -5.9759 2.00000
77 -5.8818 2.00000
78 -5.8385 2.00000
79 -5.8081 2.00000
80 -5.7903 2.00000
81 -5.7346 2.00000
82 -5.7144 2.00000
83 -5.6573 2.00000
84 -5.6209 2.00000
85 -5.5680 2.00000
86 -5.4893 2.00000
87 -5.4623 2.00000
88 -5.3781 2.00000
89 -5.2991 2.00000
90 -5.2826 2.00000
91 -5.2562 2.00000
92 -5.2254 2.00000
93 -5.1994 2.00000
94 -5.1534 2.00000
95 -5.0949 2.00000
96 -5.0416 2.00000
97 -4.9788 2.00000
98 -4.8827 2.00000
99 -4.8553 2.00000
100 -4.8234 2.00000
101 -4.8087 2.00000
102 -4.7810 2.00000
103 -4.7575 2.00000
104 -4.7257 2.00000
105 -4.7047 2.00000
106 -4.6526 2.00000
107 -4.5481 2.00000
108 -4.5271 2.00000
109 -4.4686 2.00000
110 -4.4151 2.00000
111 -4.3944 2.00000
112 -4.3677 2.00000
113 -4.3316 2.00000
114 -4.3122 2.00000
115 -4.2241 2.00000
116 -4.1712 2.00000
117 -4.1325 2.00000
118 -4.1254 2.00000
119 -4.0388 2.00000
120 -4.0242 2.00000
121 -3.9130 2.00000
122 -3.8859 2.00000
123 -3.8232 2.00000
124 -3.7828 2.00000
125 -3.7472 2.00000
126 -3.7200 2.00000
127 -3.6935 2.00000
128 -3.6704 2.00000
129 -3.6178 2.00000
130 -3.5525 2.00000
131 -3.5258 2.00000
132 -3.4781 2.00000
133 -3.3042 2.00000
134 -3.2631 2.00000
135 -3.2027 2.00000
136 -3.1775 2.00000
137 -3.1074 2.00000
138 -3.1002 2.00000
139 -2.9479 2.00000
140 -2.9365 2.00000
141 -2.9256 2.00000
142 -2.8681 2.00000
143 -2.7543 2.00000
144 -2.7060 2.00000
145 -2.5625 2.00000
146 -2.5314 2.00000
147 -2.4763 2.00000
148 -2.1802 2.00000
149 -2.1775 2.00000
150 -2.0764 2.00000
151 -2.0714 2.00000
152 -2.0677 2.00000
153 -2.0231 2.00000
154 -2.0065 2.00000
155 -1.8971 2.00000
156 -1.8875 2.00000
157 -1.8345 2.00000
158 -1.7803 2.00000
159 -1.7590 2.00000
160 -1.7005 2.00000
161 -1.6848 2.00000
162 -1.5537 2.00000
163 -1.5340 2.00000
164 -0.6369 0.49364
165 0.5235 -0.00000
166 0.5277 -0.00000
167 0.9910 -0.00000
168 0.9940 -0.00000
169 1.7010 -0.00000
170 1.7112 -0.00000
171 1.7624 -0.00000
172 1.7711 -0.00000
173 1.7813 -0.00000
174 1.7954 -0.00000
175 1.9445 -0.00000
176 1.9454 -0.00000
177 2.1383 -0.00000
178 2.1469 -0.00000
179 2.3382 -0.00000
180 2.3449 -0.00000
181 2.4105 -0.00000
182 2.4146 -0.00000
183 2.5118 -0.00000
184 2.5208 -0.00000
185 2.5382 -0.00000
186 2.5480 -0.00000
187 2.5516 -0.00000
188 2.5616 -0.00000
189 2.7518 -0.00000
190 2.7582 -0.00000
191 2.7915 -0.00000
192 2.8050 -0.00000
193 2.9703 -0.00000
194 2.9836 -0.00000
195 3.4856 -0.00000
196 3.4874 -0.00000
197 3.5683 -0.00000
198 3.5746 -0.00000
199 3.6399 -0.00000
200 3.6452 -0.00000
201 3.6613 -0.00000
202 3.6716 -0.00000
203 3.7705 -0.00000
204 3.7825 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1354 2.00000
2 -25.0253 2.00000
3 -24.4662 2.00000
4 -24.3403 2.00000
5 -23.3572 2.00000
6 -21.5439 2.00000
7 -21.5354 2.00000
8 -21.4181 2.00000
9 -21.0286 2.00000
10 -21.0284 2.00000
11 -21.0255 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27942.31190-33331.21264 27389.44672 36.80202 -36.48616 -124.26083
Hartree 32373.58317-27067.92187 31405.73166 40.23525 -49.91792 -83.00172
E(xc) -1327.66412 -1329.08212 -1327.05198 0.06985 -0.03516 -0.16994
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -3.1875338 -20.2918108 -21.7764578 -0.3693648 0.1559388 -1.3555942
in kB -2.4281268 -15.4574329 -16.5883734 -0.2813663 0.1187875 -1.0326337
external PRESSURE = -11.4913110 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.382E+02 -.331E+03 0.541E+02 -.685E+02 0.333E+03 -.364E+02 0.302E+02 -.218E+01 -.178E+02 -.233E-02 0.394E-01 0.508E-02
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0.258E+02 0.618E+03 0.503E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.615E+01 -.653E-03 -.253E-01 0.615E-03
0.261E+02 0.620E+03 -.502E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 -.379E-03 -.268E-01 -.107E-02
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0.368E+01 -.204E+03 -.125E+02 -.593E+01 0.199E+03 -.413E+01 0.219E+01 0.557E+01 0.166E+02 -.197E-02 0.428E-01 -.100E-01
0.260E+02 0.621E+03 0.506E+02 -.497E+02 -.642E+03 -.571E+02 0.237E+02 0.210E+02 0.650E+01 -.483E-03 -.273E-01 0.316E-03
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.208E+02 -.603E+01 -.943E-03 -.259E-01 0.342E-03
0.404E+02 -.857E+02 0.312E+02 -.455E+02 0.866E+02 -.356E+02 0.511E+01 -.889E+00 0.449E+01 -.102E-02 0.556E-02 -.397E-03
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0.415E+02 -.851E+02 -.289E+02 -.466E+02 0.861E+02 0.334E+02 0.508E+01 -.103E+01 -.447E+01 -.649E-05 0.582E-02 0.529E-03
0.418E+02 -.122E+03 -.908E+01 -.472E+02 0.127E+03 0.798E+01 0.542E+01 -.584E+01 0.134E+01 -.599E-03 0.802E-02 -.152E-02
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-.403E+02 -.116E+03 0.181E+02 0.461E+02 0.121E+03 -.179E+02 -.586E+01 -.555E+01 -.236E+00 0.262E-03 0.790E-02 0.855E-03
0.379E+02 -.823E+02 0.292E+02 -.430E+02 0.833E+02 -.335E+02 0.515E+01 -.956E+00 0.435E+01 -.118E-02 0.598E-02 -.343E-03
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.813E+00 -.467E+01 -.376E-03 -.439E-02 -.156E-03
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.847E+00 0.470E+01 0.902E-04 -.470E-02 -.212E-03
0.344E+02 -.844E+02 -.330E+02 -.394E+02 0.853E+02 0.374E+02 0.501E+01 -.920E+00 -.442E+01 -.646E-03 0.576E-02 0.508E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 -.143E-03 -.472E-02 -.133E-03
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.452E-03 -.439E-02 0.422E-03
0.151E+02 -.135E+03 -.142E+02 -.158E+02 0.143E+03 0.146E+02 0.562E+00 -.699E+01 -.420E+00 0.404E-02 0.218E-01 -.448E-02
0.103E+02 -.474E+03 -.108E+02 -.987E+01 0.472E+03 0.104E+02 -.529E+00 -.251E+00 0.314E+00 0.652E-02 0.568E-01 -.838E-02
-.210E+03 -.744E+03 -.571E+02 0.250E+03 0.757E+03 0.510E+02 -.410E+02 -.129E+02 0.609E+01 -.956E-02 0.549E-01 -.147E-01
-.360E+02 -.763E+03 0.329E+03 0.424E+02 0.780E+03 -.371E+03 -.633E+01 -.183E+02 0.423E+02 0.974E-02 0.550E-01 0.221E-01
0.499E+02 -.776E+03 -.329E+03 -.599E+02 0.793E+03 0.373E+03 0.100E+02 -.173E+02 -.433E+02 -.214E-02 0.492E-01 -.211E-01
0.208E+03 -.738E+03 0.467E+02 -.249E+03 0.750E+03 -.400E+02 0.405E+02 -.118E+02 -.666E+01 0.887E-02 0.499E-01 0.584E-02
0.162E+03 -.770E+03 -.187E+03 -.170E+03 0.779E+03 0.195E+03 0.806E+01 -.903E+01 -.881E+01 0.755E-01 -.119E-01 -.837E-01
-.194E+03 -.716E+03 0.231E+03 0.203E+03 0.717E+03 -.242E+03 -.927E+01 -.329E+00 0.101E+02 -.501E-01 0.331E-01 0.577E-01
-----------------------------------------------------------------------------------------------
-.822E+02 0.144E+01 0.951E+01 0.853E-13 -.250E-11 -.171E-12 0.822E+02 -.203E+01 -.949E+01 0.317E-01 0.563E+00 -.508E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49859 7.77124 0.68533 -0.001324 -0.001400 -0.002765
6.50118 9.75256 4.81893 0.001015 -0.006989 0.007013
0.75000 7.77079 2.09302 0.000892 -0.002199 0.001816
0.75299 9.70026 3.44608 -0.004529 -0.001602 -0.003699
6.54996 13.69716 4.71554 -0.005148 0.151939 0.105352
0.79151 13.60430 3.33752 -0.000454 0.020230 -0.019654
6.50471 11.60163 0.70791 -0.003592 -0.003925 0.005416
6.47051 5.79999 4.79061 0.003584 0.001949 -0.000410
0.75908 11.60409 2.09144 0.005380 -0.000640 -0.005668
0.72334 5.78340 3.40462 0.000940 -0.002704 0.000649
2.65535 16.65250 5.67862 -0.099368 0.150890 -0.725033
6.49844 7.78681 6.11540 0.005954 -0.000237 0.000559
6.50702 9.70692 10.17610 0.001239 0.002363 0.007018
0.75113 7.79303 7.51485 0.005209 -0.003454 0.004087
0.75987 9.76914 8.80107 -0.000312 -0.018327 -0.010158
6.51383 13.59229 10.28864 -0.127237 0.040447 0.039572
0.75209 13.66506 8.93244 0.036045 0.947059 -0.456479
6.51330 11.74991 6.09514 -0.006033 -0.005345 0.011825
6.47065 5.78116 10.21722 0.004013 -0.000952 -0.005057
0.75923 11.75915 7.50662 -0.013306 -0.067880 -0.023570
0.72339 5.80223 8.83223 0.004545 -0.000599 -0.001056
2.66555 7.77044 0.68584 0.000781 -0.001809 -0.002406
2.67217 9.74415 4.81450 -0.006862 -0.003040 0.006064
4.58221 7.76977 2.09079 -0.000963 -0.001849 0.002777
4.58850 9.69950 3.44285 -0.000209 0.000688 -0.000341
2.71630 13.64648 4.69404 0.029005 0.282124 0.139165
4.64018 13.61720 3.33924 0.009794 -0.002285 -0.061718
2.67802 11.59891 0.71531 0.010248 0.002342 0.008122
2.63988 5.79639 4.79001 0.001816 0.000489 -0.001427
4.59682 11.61118 2.09941 0.001892 -0.025709 -0.021230
4.55536 5.78204 3.40233 0.001387 0.000042 0.002317
2.66649 7.78198 6.11564 0.002259 -0.001521 0.000246
2.67343 9.70669 10.17857 -0.001972 0.004014 0.010571
4.58263 7.78985 7.51397 0.004039 0.000066 0.002046
4.59037 9.76124 8.80469 -0.000411 0.000449 -0.007762
2.66972 13.58856 10.30049 0.034045 0.030786 0.015621
4.57953 13.65965 8.92610 -0.027876 0.134256 -0.030696
2.67836 11.73053 6.10307 0.001495 0.013575 0.025087
2.63823 5.78060 10.21800 0.003465 -0.001538 -0.004212
4.59681 11.74559 7.50360 0.001222 0.013559 0.002500
4.55440 5.80058 8.83288 0.003423 -0.000003 -0.000521
4.60829 16.69445 8.02206 0.281655 -0.046922 0.225781
2.73700 15.01290 5.63810 0.282633 0.201948 -0.102078
0.85693 14.93019 2.30027 -0.017363 -0.017813 0.014865
2.55553 4.50010 5.86757 0.003198 0.001839 0.000471
0.63859 4.47519 2.34131 0.000532 -0.001766 -0.003106
2.76650 14.91038 0.49993 0.003780 -0.046631 -0.019864
0.88201 15.11745 8.09733 0.076057 -0.495816 0.240031
2.55449 4.47364 0.44544 0.000738 -0.000035 0.000535
0.64035 4.51242 7.74686 0.000018 -0.003457 -0.000373
6.48733 15.07528 5.64041 0.002488 -0.071183 -0.080819
4.70845 14.91868 2.27384 -0.040301 -0.018219 0.059810
6.38689 4.50575 5.87048 0.001361 0.000278 0.000714
4.47198 4.47327 2.33950 0.000423 0.003630 0.000229
6.60623 14.92324 0.47964 0.023366 -0.036018 -0.019517
4.53682 15.05880 8.04768 -0.057206 0.075948 -0.040719
6.38777 4.47455 0.44514 0.000360 0.001959 0.001188
4.47099 4.51056 7.74795 0.001166 -0.001861 -0.000970
0.09149 15.02558 1.64753 0.003889 -0.003975 0.005111
7.14756 4.42288 6.52287 0.001307 -0.002309 -0.001668
1.39719 4.38649 1.68926 0.001551 -0.001080 0.000197
2.00342 15.02609 1.15192 0.006334 0.002638 -0.012742
0.19870 15.80564 7.94931 -0.060306 -0.329426 0.238240
7.14537 4.38872 1.09906 0.002481 -0.002436 -0.002177
1.40165 4.42589 7.09600 0.002045 -0.003340 -0.000112
7.21836 15.72906 5.64961 -0.021413 -0.044229 -0.059906
3.92973 15.02431 1.63614 0.014767 -0.001767 0.023059
3.31523 4.41693 6.52067 0.003721 -0.001521 -0.001139
5.22984 4.38594 1.68614 0.000878 -0.000408 0.003766
5.84129 15.02460 1.13580 -0.003653 0.009383 -0.012734
3.31336 4.38592 1.09740 0.001605 -0.001493 0.000361
5.23212 4.42638 7.09635 0.002364 -0.003928 0.001173
3.49965 18.41184 6.94153 -0.060885 0.539553 0.001770
3.58739 17.39079 6.87583 -0.041826 -1.711810 -0.054318
6.17456 17.05031 7.81716 -0.133480 -0.029817 -0.005437
2.88677 17.23709 4.18243 0.132100 -0.373887 0.738026
4.28372 17.24365 9.48731 0.010259 -0.000713 0.002967
1.09042 16.95145 5.90078 -0.478123 0.111637 0.041017
3.26147 20.07968 7.21606 0.291540 0.025863 -0.319240
4.38355 19.71546 5.98139 -0.112152 0.633923 0.123646
-----------------------------------------------------------------------------------
total drift: -0.015604 -0.031207 -0.023266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1762545571 eV
energy without entropy= -444.1546505336 energy(sigma->0) = -444.16905322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.923 0.162 1.790
6 0.709 0.928 0.151 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.626 0.940 0.467 2.033
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.710 0.929 0.152 1.791
17 0.704 0.913 0.156 1.773
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.915 0.163 1.781
27 0.709 0.926 0.151 1.787
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
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 0.710 0.928 0.152 1.789
37 0.703 0.914 0.166 1.782
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.627 0.949 0.478 2.054
43 1.236 2.966 0.005 4.206
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.240 2.938 0.009 4.187
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.939 0.010 4.193
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.234 2.973 0.005 4.212
57 1.247 2.932 0.009 4.188
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 0.145 0.006 0.000 0.151
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 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.005 0.000 0.151
74 0.961 2.271 0.008 3.240
75 1.472 3.752 0.005 5.229
76 1.475 3.740 0.005 5.219
77 1.474 3.750 0.006 5.230
78 1.471 3.761 0.005 5.237
79 1.502 3.555 0.003 5.060
80 1.503 3.550 0.003 5.056
--------------------------------------------------
tot 61.81 110.34 4.97 177.12
total amount of memory used by VASP MPI-rank0 810242. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9227. 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): 871.069
User time (sec): 868.953
System time (sec): 2.116
Elapsed time (sec): 871.145
Maximum memory used (kb): 1615184.
Average memory used (kb): N/A
Minor page faults: 188593
Major page faults: 0
Voluntary context switches: 9941