iterations/neb0_image06_iter11_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (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 2024.09.29 00:55:25
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 = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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 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 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 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
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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 = 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 = 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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.359 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.85
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.85 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.73
30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.488 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.502 0.420 0.418- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358523420 0.535671880 0.423029970
0.371128320 0.426684630 0.569427380
0.462139910 0.521866640 0.412111090
0.583432730 0.347033980 0.308907590
0.520202410 0.387661110 0.463085720
0.506587110 0.247315040 0.267329080
0.339443140 0.502643600 0.534027020
0.413391630 0.578606580 0.418569110
0.234240290 0.486227680 0.556673740
0.178579610 0.403233070 0.680018590
0.230188030 0.337542300 0.524164230
0.578886890 0.380193340 0.426085120
0.567483070 0.257963040 0.290923130
0.645026340 0.500355060 0.459588980
0.636086120 0.609212390 0.596981320
0.605595290 0.635204810 0.407803830
0.342779900 0.562870430 0.609281520
0.286558100 0.480549040 0.526091950
0.415363760 0.622200660 0.514041780
0.413928510 0.629065320 0.330666140
0.607545170 0.331397780 0.493991230
0.601225910 0.455562320 0.430821430
0.582661950 0.219267130 0.385212370
0.597198920 0.221019770 0.211058350
0.214604770 0.407546030 0.588146780
0.231418190 0.349824130 0.410531140
0.131045340 0.451520660 0.672845760
0.629452890 0.581427460 0.486558300
0.616686830 0.615906870 0.297858250
0.688796460 0.628982640 0.633327370
0.358087810 0.495244840 0.372960010
0.333589770 0.572767300 0.400978140
0.366528620 0.595068080 0.596219550
0.367799830 0.385674520 0.520942520
0.358463970 0.408607770 0.633932270
0.406848200 0.437654220 0.577714670
0.494449670 0.547954940 0.411912470
0.461013420 0.490395660 0.351937690
0.462920670 0.487998980 0.469524900
0.440613520 0.651537800 0.524119870
0.442430010 0.637551770 0.302337940
0.228478600 0.531916770 0.634658290
0.208745190 0.512836100 0.478968580
0.165699520 0.331524190 0.688142130
0.201620480 0.427582940 0.761887950
0.276112420 0.315867170 0.549069740
0.197065550 0.284145890 0.544483790
0.257835690 0.373910470 0.382646930
0.202940110 0.360595250 0.376588360
0.130870810 0.499128510 0.696562600
0.108388290 0.445590110 0.623038870
0.564013970 0.378784810 0.262904170
0.618760180 0.352159090 0.289296520
0.605757000 0.284325110 0.476422050
0.501547620 0.419871010 0.417927980
0.518295960 0.410454710 0.529602850
0.502743130 0.339561660 0.465128180
0.497263790 0.194201730 0.262722770
0.497318160 0.271454830 0.203970270
0.486180090 0.270176540 0.320125070
0.585469170 0.170934800 0.382988270
0.583986540 0.216913470 0.152346270
0.667056520 0.471658310 0.540265140
0.676731070 0.500054010 0.382914000
0.608474120 0.671238440 0.603580310
0.619633070 0.556194570 0.658620410
0.555814810 0.634345670 0.415177410
0.622577510 0.704057820 0.425613790
0.600335120 0.577381490 0.267843190
0.648321830 0.619443720 0.273642010
0.710125400 0.591797340 0.651100940
0.705723740 0.668008530 0.606109150
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.35852342 0.53567188 0.42302997
0.37112832 0.42668463 0.56942738
0.46213991 0.52186664 0.41211109
0.58343273 0.34703398 0.30890759
0.52020241 0.38766111 0.46308572
0.50658711 0.24731504 0.26732908
0.33944314 0.50264360 0.53402702
0.41339163 0.57860658 0.41856911
0.23424029 0.48622768 0.55667374
0.17857961 0.40323307 0.68001859
0.23018803 0.33754230 0.52416423
0.57888689 0.38019334 0.42608512
0.56748307 0.25796304 0.29092313
0.64502634 0.50035506 0.45958898
0.63608612 0.60921239 0.59698132
0.60559529 0.63520481 0.40780383
0.34277990 0.56287043 0.60928152
0.28655810 0.48054904 0.52609195
0.41536376 0.62220066 0.51404178
0.41392851 0.62906532 0.33066614
0.60754517 0.33139778 0.49399123
0.60122591 0.45556232 0.43082143
0.58266195 0.21926713 0.38521237
0.59719892 0.22101977 0.21105835
0.21460477 0.40754603 0.58814678
0.23141819 0.34982413 0.41053114
0.13104534 0.45152066 0.67284576
0.62945289 0.58142746 0.48655830
0.61668683 0.61590687 0.29785825
0.68879646 0.62898264 0.63332737
0.35808781 0.49524484 0.37296001
0.33358977 0.57276730 0.40097814
0.36652862 0.59506808 0.59621955
0.36779983 0.38567452 0.52094252
0.35846397 0.40860777 0.63393227
0.40684820 0.43765422 0.57771467
0.49444967 0.54795494 0.41191247
0.46101342 0.49039566 0.35193769
0.46292067 0.48799898 0.46952490
0.44061352 0.65153780 0.52411987
0.44243001 0.63755177 0.30233794
0.22847860 0.53191677 0.63465829
0.20874519 0.51283610 0.47896858
0.16569952 0.33152419 0.68814213
0.20162048 0.42758294 0.76188795
0.27611242 0.31586717 0.54906974
0.19706555 0.28414589 0.54448379
0.25783569 0.37391047 0.38264693
0.20294011 0.36059525 0.37658836
0.13087081 0.49912851 0.69656260
0.10838829 0.44559011 0.62303887
0.56401397 0.37878481 0.26290417
0.61876018 0.35215909 0.28929652
0.60575700 0.28432511 0.47642205
0.50154762 0.41987101 0.41792798
0.51829596 0.41045471 0.52960285
0.50274313 0.33956166 0.46512818
0.49726379 0.19420173 0.26272277
0.49731816 0.27145483 0.20397027
0.48618009 0.27017654 0.32012507
0.58546917 0.17093480 0.38298827
0.58398654 0.21691347 0.15234627
0.66705652 0.47165831 0.54026514
0.67673107 0.50005401 0.38291400
0.60847412 0.67123844 0.60358031
0.61963307 0.55619457 0.65862041
0.55581481 0.63434567 0.41517741
0.62257751 0.70405782 0.42561379
0.60033512 0.57738149 0.26784319
0.64832183 0.61944372 0.27364201
0.71012540 0.59179734 0.65110094
0.70572374 0.66800853 0.60610915
position of ions in cartesian coordinates (Angst):
10.75570260 10.71343760 6.34544955
11.13384960 8.53369260 8.54141070
13.86419730 10.43733280 6.18166635
17.50298190 6.94067960 4.63361385
15.60607230 7.75322220 6.94628580
15.19761330 4.94630080 4.00993620
10.18329420 10.05287200 8.01040530
12.40174890 11.57213160 6.27853665
7.02720870 9.72455360 8.35010610
5.35738830 8.06466140 10.20027885
6.90564090 6.75084600 7.86246345
17.36660670 7.60386680 6.39127680
17.02449210 5.15926080 4.36384695
19.35079020 10.00710120 6.89383470
19.08258360 12.18424780 8.95471980
18.16785870 12.70409620 6.11705745
10.28339700 11.25740860 9.13922280
8.59674300 9.61098080 7.89137925
12.46091280 12.44401320 7.71062670
12.41785530 12.58130640 4.95999210
18.22635510 6.62795560 7.40986845
18.03677730 9.11124640 6.46232145
17.47985850 4.38534260 5.77818555
17.91596760 4.42039540 3.16587525
6.43814310 8.15092060 8.82220170
6.94254570 6.99648260 6.15796710
3.93136020 9.03041320 10.09268640
18.88358670 11.62854920 7.29837450
18.50060490 12.31813740 4.46787375
20.66389380 12.57965280 9.49991055
10.74263430 9.90489680 5.59440015
10.00769310 11.45534600 6.01467210
10.99585860 11.90136160 8.94329325
11.03399490 7.71349040 7.81413780
10.75391910 8.17215540 9.50898405
12.20544600 8.75308440 8.66572005
14.83349010 10.95909880 6.17868705
13.83040260 9.80791320 5.27906535
13.88762010 9.75997960 7.04287350
13.21840560 13.03075600 7.86179805
13.27290030 12.75103540 4.53506910
6.85435800 10.63833540 9.51987435
6.26235570 10.25672200 7.18452870
4.97098560 6.63048380 10.32213195
6.04861440 8.55165880 11.42831925
8.28337260 6.31734340 8.23604610
5.91196650 5.68291780 8.16725685
7.73507070 7.47820940 5.73970395
6.08820330 7.21190500 5.64882540
3.92612430 9.98257020 10.44843900
3.25164870 8.91180220 9.34558305
16.92041910 7.57569620 3.94356255
18.56280540 7.04318180 4.33944780
18.17271000 5.68650220 7.14633075
15.04642860 8.39742020 6.26891970
15.54887880 8.20909420 7.94404275
15.08229390 6.79123320 6.97692270
14.91791370 3.88403460 3.94084155
14.91954480 5.42909660 3.05955405
14.58540270 5.40353080 4.80187605
17.56407510 3.41869600 5.74482405
17.51959620 4.33826940 2.28519405
20.01169560 9.43316620 8.10397710
20.30193210 10.00108020 5.74371000
18.25422360 13.42476880 9.05370465
18.58899210 11.12389140 9.87930615
16.67444430 12.68691340 6.22766115
18.67732530 14.08115640 6.38420685
18.01005360 11.54762980 4.01764785
19.44965490 12.38887440 4.10463015
21.30376200 11.83594680 9.76651410
21.17171220 13.36017060 9.09163725
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2398
Maximum index for augmentation-charges 4248 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1621624E+04 (-0.4228846E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -20806.72065690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04429366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02030635
eigenvalues EBANDS = -932.70334111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.62388754 eV
energy without entropy = 1621.60358119 energy(sigma->0) = 1621.61711875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320018E+04 (-0.1241439E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -20806.72065690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04429366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00466453
eigenvalues EBANDS = -2252.69655531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.60570245 eV
energy without entropy = 301.61036699 energy(sigma->0) = 301.60725730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6595561E+03 (-0.6551091E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -20806.72065690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04429366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01317828
eigenvalues EBANDS = -2912.27050127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.95040069 eV
energy without entropy = -357.96357897 energy(sigma->0) = -357.95479345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7537487E+02 (-0.7510004E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -20806.72065690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04429366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043186
eigenvalues EBANDS = -2987.66261986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32526570 eV
energy without entropy = -433.35569756 energy(sigma->0) = -433.33540966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1691044E+01 (-0.1688613E+01)
number of electron 184.0000016 magnetization
augmentation part 8.2976187 magnetization
Broyden mixing:
rms(total) = 0.42729E+01 rms(broyden)= 0.42703E+01
rms(prec ) = 0.44330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -20806.72065690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04429366
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03065319
eigenvalues EBANDS = -2989.35388539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01630990 eV
energy without entropy = -435.04696309 energy(sigma->0) = -435.02652763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4609469E+02 (-0.1506942E+02)
number of electron 184.0000012 magnetization
augmentation part 6.3996573 magnetization
Broyden mixing:
rms(total) = 0.20875E+01 rms(broyden)= 0.20868E+01
rms(prec ) = 0.21254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21233.66504796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39134443
PAW double counting = 10143.48998454 -9998.01796295
entropy T*S EENTRO = 0.04530032
eigenvalues EBANDS = -2536.54027297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92161563 eV
energy without entropy = -388.96691596 energy(sigma->0) = -388.93671574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3493420E+01 (-0.1273732E+01)
number of electron 184.0000011 magnetization
augmentation part 6.1052811 magnetization
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21374.07802746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59753765
PAW double counting = 15072.29294838 -14927.54459368
entropy T*S EENTRO = 0.04692767
eigenvalues EBANDS = -2400.11802753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42819603 eV
energy without entropy = -385.47512369 energy(sigma->0) = -385.44383858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430243E+01 (-0.2670274E+00)
number of electron 184.0000012 magnetization
augmentation part 6.2012143 magnetization
Broyden mixing:
rms(total) = 0.42903E+00 rms(broyden)= 0.42897E+00
rms(prec ) = 0.44736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.2617 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21444.57307261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57555147
PAW double counting = 17327.09765774 -17182.56353592
entropy T*S EENTRO = 0.01529698
eigenvalues EBANDS = -2331.92488930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99795269 eV
energy without entropy = -384.01324967 energy(sigma->0) = -384.00305168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5639344E+00 (-0.6092990E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1726879 magnetization
Broyden mixing:
rms(total) = 0.10204E+00 rms(broyden)= 0.10196E+00
rms(prec ) = 0.12130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.2687 1.0406 1.0406 1.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21524.44155742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72550806
PAW double counting = 19001.99315865 -18857.75965223
entropy T*S EENTRO = 0.03075632
eigenvalues EBANDS = -2255.35727062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43401830 eV
energy without entropy = -383.46477462 energy(sigma->0) = -383.44427040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6065836E-01 (-0.2165156E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1593432 magnetization
Broyden mixing:
rms(total) = 0.91230E-01 rms(broyden)= 0.91075E-01
rms(prec ) = 0.10638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.2726 1.3020 0.9965 0.9965 0.5770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21547.44534184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35616911
PAW double counting = 19077.56985202 -18933.28854412
entropy T*S EENTRO = 0.04048329
eigenvalues EBANDS = -2232.98101735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37335994 eV
energy without entropy = -383.41384323 energy(sigma->0) = -383.38685437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1092106E-01 (-0.1138591E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1582395 magnetization
Broyden mixing:
rms(total) = 0.67705E-01 rms(broyden)= 0.67504E-01
rms(prec ) = 0.82195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
2.2225 1.4989 1.0695 1.0695 0.8224 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21553.03038111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46734981
PAW double counting = 19081.51286368 -18937.20820448
entropy T*S EENTRO = 0.04318474
eigenvalues EBANDS = -2227.52229046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36243888 eV
energy without entropy = -383.40562361 energy(sigma->0) = -383.37683379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1843237E-01 (-0.1816768E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1594833 magnetization
Broyden mixing:
rms(total) = 0.39404E-01 rms(broyden)= 0.39389E-01
rms(prec ) = 0.54184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
2.2349 2.2349 1.1723 1.1723 1.0473 0.7135 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21564.96459353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67838990
PAW double counting = 19070.81226489 -18926.45967692
entropy T*S EENTRO = 0.04229656
eigenvalues EBANDS = -2215.82772636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34400651 eV
energy without entropy = -383.38630307 energy(sigma->0) = -383.35810536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1110436E-01 (-0.2615312E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1575130 magnetization
Broyden mixing:
rms(total) = 0.41721E-01 rms(broyden)= 0.41583E-01
rms(prec ) = 0.51360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
2.5377 2.5377 1.0867 1.0867 0.9280 0.9280 0.4730 0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21585.59201809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06366019
PAW double counting = 19067.90069132 -18923.49596595
entropy T*S EENTRO = 0.04199711
eigenvalues EBANDS = -2195.62630568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33290215 eV
energy without entropy = -383.37489926 energy(sigma->0) = -383.34690119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1111799E-02 (-0.3071810E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1558654 magnetization
Broyden mixing:
rms(total) = 0.37422E-01 rms(broyden)= 0.37217E-01
rms(prec ) = 0.44637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
2.6683 2.6683 1.1240 1.1240 1.0428 1.0428 0.7417 0.4456 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21593.92881127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18437654
PAW double counting = 19045.89319574 -18901.46800103
entropy T*S EENTRO = 0.04250818
eigenvalues EBANDS = -2187.43009746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33179036 eV
energy without entropy = -383.37429854 energy(sigma->0) = -383.34595975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5670703E-02 (-0.2690552E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1534300 magnetization
Broyden mixing:
rms(total) = 0.27535E-01 rms(broyden)= 0.27406E-01
rms(prec ) = 0.33417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
3.1379 2.5559 1.0993 1.0993 1.0896 1.0896 0.9542 0.5291 0.5291 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21602.32369925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28964244
PAW double counting = 19027.31313676 -18882.87977632
entropy T*S EENTRO = 0.04363568
eigenvalues EBANDS = -2179.15543931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33746106 eV
energy without entropy = -383.38109674 energy(sigma->0) = -383.35200629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3988391E-02 (-0.3990739E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1529933 magnetization
Broyden mixing:
rms(total) = 0.12109E-01 rms(broyden)= 0.12042E-01
rms(prec ) = 0.17478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
3.3225 2.5200 1.3131 1.3131 0.9659 0.9659 0.9873 0.9873 0.5436 0.5436
0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21607.53374253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34861244
PAW double counting = 19019.06733646 -18874.62609595
entropy T*S EENTRO = 0.04173476
eigenvalues EBANDS = -2174.01433356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34144945 eV
energy without entropy = -383.38318421 energy(sigma->0) = -383.35536104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1182325E-01 (-0.3475149E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1529799 magnetization
Broyden mixing:
rms(total) = 0.13407E-01 rms(broyden)= 0.13385E-01
rms(prec ) = 0.16930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
4.2935 2.4412 2.1020 0.9685 0.9685 1.0587 1.0587 1.0834 1.0834 0.5158
0.5158 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21613.85872402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39901494
PAW double counting = 19012.16532316 -18867.72347351
entropy T*S EENTRO = 0.04211651
eigenvalues EBANDS = -2167.75256871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35327270 eV
energy without entropy = -383.39538921 energy(sigma->0) = -383.36731153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1048059E-01 (-0.2752703E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1528099 magnetization
Broyden mixing:
rms(total) = 0.68204E-02 rms(broyden)= 0.67702E-02
rms(prec ) = 0.87413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
5.1038 2.4647 2.4647 1.0975 1.0975 1.0407 1.0895 1.0895 0.9688 0.9688
0.5145 0.5145 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21620.96019346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44726076
PAW double counting = 19002.93920018 -18858.49321972
entropy T*S EENTRO = 0.04120224
eigenvalues EBANDS = -2160.71304224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36375329 eV
energy without entropy = -383.40495553 energy(sigma->0) = -383.37748737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8629280E-02 (-0.1124704E-03)
number of electron 184.0000013 magnetization
augmentation part 6.1528809 magnetization
Broyden mixing:
rms(total) = 0.54671E-02 rms(broyden)= 0.54555E-02
rms(prec ) = 0.65807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
5.8816 2.6352 2.5302 1.5350 1.2399 1.2399 1.0427 1.0427 0.9425 0.9425
0.7155 0.5125 0.5125 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21624.03322732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45576983
PAW double counting = 19002.46950462 -18858.02332095
entropy T*S EENTRO = 0.04141232
eigenvalues EBANDS = -2157.65756001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37238257 eV
energy without entropy = -383.41379489 energy(sigma->0) = -383.38618668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7670705E-02 (-0.5599510E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1526245 magnetization
Broyden mixing:
rms(total) = 0.28422E-02 rms(broyden)= 0.28208E-02
rms(prec ) = 0.35385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5718
6.6045 3.1345 2.4444 1.5732 1.4066 1.4066 0.9528 0.9528 1.0393 1.0393
0.8365 0.8365 0.5113 0.5113 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21625.54380896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45015497
PAW double counting = 19007.92121454 -18863.47462481
entropy T*S EENTRO = 0.04102886
eigenvalues EBANDS = -2156.14905682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38005328 eV
energy without entropy = -383.42108214 energy(sigma->0) = -383.39372956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4211968E-02 (-0.2280830E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1526558 magnetization
Broyden mixing:
rms(total) = 0.18146E-02 rms(broyden)= 0.18121E-02
rms(prec ) = 0.22463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6199
7.2289 3.4014 2.3667 1.7190 1.7190 1.2813 0.9484 0.9484 1.0913 1.0913
1.0168 1.0168 0.7397 0.5115 0.5115 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.10924820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44294445
PAW double counting = 19011.19380739 -18866.74658218
entropy T*S EENTRO = 0.04099837
eigenvalues EBANDS = -2155.58122403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38426524 eV
energy without entropy = -383.42526362 energy(sigma->0) = -383.39793137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2649512E-02 (-0.1306218E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1527367 magnetization
Broyden mixing:
rms(total) = 0.10859E-02 rms(broyden)= 0.10852E-02
rms(prec ) = 0.13769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
7.7313 4.0559 2.5053 2.5053 1.4578 1.4578 0.9636 0.9636 1.1287 1.1287
0.9995 0.9995 0.9972 0.7539 0.5115 0.5115 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.30876974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43715083
PAW double counting = 19012.18433547 -18867.73642885
entropy T*S EENTRO = 0.04090879
eigenvalues EBANDS = -2155.37915020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38691476 eV
energy without entropy = -383.42782354 energy(sigma->0) = -383.40055102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1815938E-02 (-0.1029931E-04)
number of electron 184.0000013 magnetization
augmentation part 6.1526354 magnetization
Broyden mixing:
rms(total) = 0.93682E-03 rms(broyden)= 0.93511E-03
rms(prec ) = 0.10827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7309
8.0264 4.3715 2.5561 2.5561 1.6836 1.6836 0.9644 0.9644 1.1485 1.1485
1.0212 1.0212 1.0518 0.8416 0.7674 0.5115 0.5115 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.37538282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43363522
PAW double counting = 19013.15543737 -18868.70730810
entropy T*S EENTRO = 0.04088094
eigenvalues EBANDS = -2155.31103225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38873070 eV
energy without entropy = -383.42961164 energy(sigma->0) = -383.40235768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4657284E-03 (-0.1964823E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1525621 magnetization
Broyden mixing:
rms(total) = 0.47682E-03 rms(broyden)= 0.47583E-03
rms(prec ) = 0.58368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
8.3433 4.7599 2.6858 2.6858 1.8555 1.8555 0.9669 0.9669 1.1590 1.1590
1.0469 1.0469 1.0532 0.9564 0.9564 0.7525 0.5115 0.5115 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.40682446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43354628
PAW double counting = 19012.53902260 -18868.09109969
entropy T*S EENTRO = 0.04085423
eigenvalues EBANDS = -2155.27973433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38919642 eV
energy without entropy = -383.43005065 energy(sigma->0) = -383.40281450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3264422E-03 (-0.1602701E-05)
number of electron 184.0000013 magnetization
augmentation part 6.1525535 magnetization
Broyden mixing:
rms(total) = 0.37066E-03 rms(broyden)= 0.36874E-03
rms(prec ) = 0.43313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7768
8.5487 5.1757 2.7021 2.5709 1.9521 1.9521 1.2792 1.2792 0.9636 0.9636
1.1980 1.0436 1.0436 0.9665 0.9665 0.8152 0.7659 0.5115 0.5115 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.40090949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43303387
PAW double counting = 19011.71610656 -18867.26832084
entropy T*S EENTRO = 0.04080754
eigenvalues EBANDS = -2155.28527945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38952287 eV
energy without entropy = -383.43033041 energy(sigma->0) = -383.40312538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1038608E-03 (-0.4624356E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1525559 magnetization
Broyden mixing:
rms(total) = 0.36494E-03 rms(broyden)= 0.36455E-03
rms(prec ) = 0.42448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7834
8.6352 5.3495 2.6137 2.6137 2.3348 2.3348 1.1399 1.1399 0.9588 0.9588
1.2173 1.2173 1.0585 1.0585 0.3273 0.5115 0.5115 0.8931 0.8931 0.9281
0.7567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.39954680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43304350
PAW double counting = 19011.81471732 -18867.36698994
entropy T*S EENTRO = 0.04077292
eigenvalues EBANDS = -2155.28666268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38962673 eV
energy without entropy = -383.43039965 energy(sigma->0) = -383.40321770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8844020E-04 (-0.3601659E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1525729 magnetization
Broyden mixing:
rms(total) = 0.17948E-03 rms(broyden)= 0.17905E-03
rms(prec ) = 0.21632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8020
8.8233 5.6657 3.2626 2.3951 2.2894 2.2894 1.3356 1.3356 1.2900 1.2900
0.9597 0.9597 1.0297 1.0297 0.3273 0.5115 0.5115 0.9671 0.9671 0.8209
0.8209 0.7618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.39392651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43298948
PAW double counting = 19011.60319096 -18867.15546780
entropy T*S EENTRO = 0.04076050
eigenvalues EBANDS = -2155.29230074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38971517 eV
energy without entropy = -383.43047567 energy(sigma->0) = -383.40330200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3144178E-04 (-0.1724940E-06)
number of electron 184.0000013 magnetization
augmentation part 6.1525781 magnetization
Broyden mixing:
rms(total) = 0.13023E-03 rms(broyden)= 0.12916E-03
rms(prec ) = 0.15059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
8.9174 5.9143 3.4915 2.4079 2.4079 2.2044 1.3493 1.3493 1.4886 0.9598
0.9598 1.0655 1.0655 1.1045 1.1045 1.1241 0.3273 0.5115 0.5115 0.8945
0.8945 0.7759 0.7759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.38912870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43301155
PAW double counting = 19011.57224265 -18867.12447735
entropy T*S EENTRO = 0.04075602
eigenvalues EBANDS = -2155.29718973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38974661 eV
energy without entropy = -383.43050263 energy(sigma->0) = -383.40333195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2128465E-04 (-0.9883416E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1525733 magnetization
Broyden mixing:
rms(total) = 0.10524E-03 rms(broyden)= 0.10505E-03
rms(prec ) = 0.12252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
9.0404 6.3289 4.0690 2.6373 2.6373 1.7626 1.7626 1.3927 1.3927 1.3071
1.3071 0.9602 0.9602 1.1360 1.0208 1.0208 0.3273 0.5115 0.5115 0.9736
0.9736 0.8233 0.8233 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.38428707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43308039
PAW double counting = 19011.67972335 -18867.23194917
entropy T*S EENTRO = 0.04074235
eigenvalues EBANDS = -2155.30211667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38976789 eV
energy without entropy = -383.43051024 energy(sigma->0) = -383.40334868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1361995E-04 (-0.7924429E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1525690 magnetization
Broyden mixing:
rms(total) = 0.48243E-04 rms(broyden)= 0.48099E-04
rms(prec ) = 0.59904E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
9.1066 6.4785 4.2776 2.6014 2.6014 1.9701 1.9701 1.3909 1.3909 1.3375
1.3375 1.2939 0.9606 0.9606 1.0303 1.0303 0.3273 0.5115 0.5115 1.0363
1.0363 0.8612 0.8612 0.7724 0.7724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.37955892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43306177
PAW double counting = 19011.68577461 -18867.23801475
entropy T*S EENTRO = 0.04072621
eigenvalues EBANDS = -2155.30680937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38978151 eV
energy without entropy = -383.43050772 energy(sigma->0) = -383.40335692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7055596E-05 (-0.3812978E-07)
number of electron 184.0000013 magnetization
augmentation part 6.1525690 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.13333335
-Hartree energ DENC = -21626.37424498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43299875
PAW double counting = 19011.67853047 -18867.23074939
entropy T*S EENTRO = 0.04071793
eigenvalues EBANDS = -2155.31208029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38978857 eV
energy without entropy = -383.43050650 energy(sigma->0) = -383.40336121
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.6099 2 -57.5325 3 -57.8618 4 -57.7017 5 -57.5318
6 -58.0345 7 -93.1823 8 -93.4251 9 -93.2994 10 -93.0198
11 -92.9706 12 -93.2090 13 -93.5981 14 -93.3000 15 -93.0336
16 -93.1794 17 -79.4847 18 -79.9307 19 -80.4036 20 -80.1418
21 -79.5415 22 -79.9288 23 -80.5098 24 -80.2934 25 -72.1870
26 -72.3658 27 -72.5119 28 -72.1568 29 -72.6262 30 -72.4069
31 -41.7184 32 -41.6475 33 -43.5391 34 -41.3445 35 -41.2897
36 -41.3722 37 -41.7234 38 -41.7888 39 -41.7215 40 -44.7536
41 -44.5691 42 -40.0565 43 -39.9584 44 -40.0213 45 -40.0202
46 -39.9261 47 -40.0053 48 -43.0743 49 -43.0904 50 -43.2055
51 -43.2191 52 -41.8336 53 -41.7326 54 -43.6321 55 -41.5333
56 -41.4349 57 -41.4968 58 -41.8178 59 -41.8727 60 -41.8072
61 -44.8178 62 -44.7266 63 -40.0717 64 -40.0216 65 -40.0941
66 -40.0596 67 -40.1480 68 -40.1637 69 -43.3213 70 -43.2943
71 -43.1418 72 -43.1534
E-fermi : -5.3595 XC(G=0): -1.0320 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0709 2.00000
2 -24.9226 2.00000
3 -24.5098 2.00000
4 -24.4147 2.00000
5 -24.2614 2.00000
6 -24.2209 2.00000
7 -23.7345 2.00000
8 -23.6963 2.00000
9 -20.8078 2.00000
10 -20.6952 2.00000
11 -20.5725 2.00000
12 -20.5093 2.00000
13 -19.8063 2.00000
14 -19.7460 2.00000
15 -17.3724 2.00000
16 -17.2757 2.00000
17 -16.9076 2.00000
18 -16.7353 2.00000
19 -16.4523 2.00000
20 -16.3355 2.00000
21 -13.7500 2.00000
22 -13.7402 2.00000
23 -13.4654 2.00000
24 -13.3361 2.00000
25 -13.0191 2.00000
26 -12.9839 2.00000
27 -12.5450 2.00000
28 -12.4191 2.00000
29 -12.4132 2.00000
30 -12.3458 2.00000
31 -11.8249 2.00000
32 -11.7713 2.00000
33 -11.6983 2.00000
34 -11.6200 2.00000
35 -11.5523 2.00000
36 -11.4822 2.00000
37 -10.7288 2.00000
38 -10.6517 2.00000
39 -10.3368 2.00000
40 -10.3116 2.00000
41 -10.0826 2.00000
42 -10.0075 2.00000
43 -9.8902 2.00000
44 -9.8349 2.00000
45 -9.8139 2.00000
46 -9.8073 2.00000
47 -9.7342 2.00000
48 -9.6552 2.00000
49 -9.5242 2.00000
50 -9.4982 2.00000
51 -9.4042 2.00000
52 -9.3591 2.00000
53 -9.2469 2.00000
54 -9.1879 2.00000
55 -9.1411 2.00000
56 -9.1168 2.00000
57 -8.8507 2.00000
58 -8.8185 2.00000
59 -8.7597 2.00000
60 -8.6826 2.00000
61 -8.6399 2.00000
62 -8.4862 2.00000
63 -8.3235 2.00000
64 -8.2692 2.00000
65 -8.2347 2.00000
66 -8.1561 2.00000
67 -8.0422 2.00000
68 -7.9962 2.00000
69 -7.8557 2.00000
70 -7.7932 2.00000
71 -7.7446 2.00000
72 -7.5743 2.00000
73 -7.4838 2.00000
74 -7.4016 2.00000
75 -7.3247 2.00000
76 -7.2667 2.00000
77 -7.2174 2.00000
78 -7.1541 2.00000
79 -7.0739 2.00000
80 -7.0317 2.00000
81 -6.8841 2.00000
82 -6.8413 2.00000
83 -6.7418 2.00000
84 -6.6142 2.00000
85 -6.2742 2.00000
86 -6.2694 2.00000
87 -6.0457 2.00001
88 -6.0221 2.00003
89 -5.8079 2.00678
90 -5.5855 2.06779
91 -5.5442 2.03055
92 -5.4927 1.89483
93 -0.9453 -0.00000
94 -0.7027 -0.00000
95 -0.5667 -0.00000
96 -0.4749 -0.00000
97 -0.3005 -0.00000
98 -0.2740 -0.00000
99 -0.1106 -0.00000
100 -0.0298 0.00000
101 0.0438 0.00000
102 0.1863 0.00000
103 0.2130 0.00000
104 0.2401 0.00000
105 0.2887 0.00000
106 0.3490 0.00000
107 0.4084 0.00000
108 0.4267 0.00000
109 0.4834 0.00000
110 0.5060 0.00000
111 0.5314 0.00000
112 0.5751 0.00000
113 0.6184 0.00000
114 0.6689 0.00000
115 0.7073 0.00000
116 0.7201 0.00000
117 0.7455 0.00000
118 0.7779 0.00000
119 0.8236 0.00000
120 0.8480 0.00000
121 0.8614 0.00000
122 0.8868 0.00000
123 0.9136 0.00000
124 0.9303 0.00000
125 0.9918 0.00000
126 1.0252 0.00000
127 1.0613 0.00000
128 1.0706 0.00000
129 1.0925 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.272 -3.084 0.022 -0.194 -0.113 0.003 -0.030 -0.018
-3.084 1.334 -0.016 0.156 0.083 -0.002 0.017 0.010
0.022 -0.016 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.006 0.005 0.129 0.002
-0.113 0.083 0.004 -0.006 1.596 -0.006 0.002 0.129
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3088.82222 5676.47210 6525.82669 1116.06272 1085.05119 -961.38850
Hartree 5152.26126 7704.67383 8769.42530 893.67192 921.15211 -916.97175
E(xc) -724.34315 -723.82276 -724.39750 0.64995 0.40767 0.01524
Local -10221.47998-15343.75228-17300.15236 -1967.42711 -1992.84658 1890.92382
n-local -63.25562 -63.79994 -66.38602 0.42785 0.50131 1.03173
augment 10.04596 9.32509 11.89417 -2.15659 -0.59167 -0.50174
Kinetic 2735.42957 2718.92002 2759.99103 -42.55040 -13.95609 -12.71955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7570045 -9.2211877 -11.0359386 -1.3216547 -0.2820633 0.3892608
in kB -1.7369390 -1.6415531 -1.9646145 -0.2352806 -0.0502128 0.0692961
external PRESSURE = -1.7810356 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.156E+02 0.306E+02 0.111E+03 -.188E+02 -.315E+02 -.119E+03 0.318E+01 0.825E+00 0.763E+01 -.113E-04 0.121E-04 -.119E-05
-.576E+02 0.213E+02 -.399E+02 0.590E+02 -.225E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 -.317E-04 -.262E-05 -.618E-04
-.702E+02 0.175E+01 0.335E+02 0.722E+02 -.177E+01 -.359E+02 -.197E+01 0.145E-01 0.237E+01 -.438E-04 0.432E-04 -.362E-04
0.112E+02 -.519E+02 -.265E+02 -.128E+02 0.545E+02 0.268E+02 0.169E+01 -.254E+01 -.270E+00 -.466E-04 -.107E-04 -.821E-04
0.829E+00 0.136E+02 -.523E+02 -.186E+01 -.158E+02 0.542E+02 0.104E+01 0.219E+01 -.194E+01 -.413E-04 -.119E-04 -.555E-04
0.250E+02 -.360E+02 0.156E+01 -.280E+02 0.360E+02 -.133E+01 0.298E+01 0.118E-01 -.228E+00 0.454E-04 0.154E-04 -.661E-04
-.230E+02 -.650E+02 0.772E+00 0.240E+02 0.678E+02 -.239E+00 -.103E+01 -.286E+01 -.533E+00 -.412E-04 -.476E-04 -.873E-04
0.184E+02 0.322E+02 0.663E+02 -.219E+02 -.375E+02 -.695E+02 0.351E+01 0.536E+01 0.323E+01 0.165E-04 0.581E-04 0.306E-05
-.896E+02 -.252E+02 0.534E+02 0.962E+02 0.258E+02 -.560E+02 -.665E+01 -.583E+00 0.261E+01 -.675E-04 0.627E-05 0.234E-05
-.789E+02 0.416E+02 -.380E+02 0.834E+02 -.469E+02 0.400E+02 -.451E+01 0.525E+01 -.200E+01 -.872E-04 0.234E-04 -.750E-04
-.677E+02 -.730E+02 0.137E+02 0.713E+02 0.786E+02 -.165E+02 -.357E+01 -.558E+01 0.280E+01 -.862E-04 -.656E-04 -.461E-04
-----------------------------------------------------------------------------------------------
-.423E+02 0.212E+02 0.930E+02 -.156E-12 -.142E-13 0.220E-12 0.423E+02 -.213E+02 -.930E+02 0.156E-02 0.283E-02 -.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75570 10.71344 6.34545 -0.036023 0.018624 -0.009954
11.13385 8.53369 8.54141 0.001214 -0.000821 -0.001902
13.86420 10.43733 6.18167 0.133135 -0.077122 -0.021320
17.50298 6.94068 4.63361 0.020471 -0.005359 -0.012242
15.60607 7.75322 6.94629 -0.060241 -0.038310 0.029195
15.19761 4.94630 4.00994 0.000499 -0.000414 -0.001152
10.18329 10.05287 8.01041 0.008878 -0.014745 0.008436
12.40175 11.57213 6.27854 -0.053663 0.047864 -0.020229
7.02721 9.72455 8.35011 -0.013267 0.001924 0.004957
5.35739 8.06466 10.20028 -0.002459 -0.004140 -0.002903
6.90564 6.75085 7.86246 -0.000868 0.000756 -0.001070
17.36661 7.60387 6.39128 0.144632 -0.042276 -0.024804
17.02449 5.15926 4.36385 -0.006068 -0.009123 0.004734
19.35079 10.00710 6.89383 -0.028225 -0.014396 0.002046
19.08258 12.18425 8.95472 -0.075533 -0.016639 0.011585
18.16786 12.70410 6.11706 -0.014882 -0.019036 -0.081922
10.28340 11.25741 9.13922 -0.006275 0.001139 0.007822
8.59674 9.61098 7.89138 0.024772 -0.000550 -0.005237
12.46091 12.44401 7.71063 -0.048881 0.069239 0.043888
12.41786 12.58131 4.95999 -0.077407 0.128069 -0.062766
18.22636 6.62796 7.40987 0.133575 -0.052421 0.025302
18.03678 9.11125 6.46232 0.013910 -0.001560 0.013070
17.47986 4.38534 5.77819 -0.005170 -0.002497 0.003153
17.91597 4.42040 3.16588 0.006090 0.004012 -0.015263
6.43814 8.15092 8.82220 -0.003661 0.000471 -0.000908
6.94255 6.99648 6.15797 -0.003432 -0.003509 -0.002328
3.93136 9.03041 10.09269 0.001976 -0.002679 0.001952
18.88359 11.62855 7.29837 0.008799 0.001856 0.009300
18.50060 12.31814 4.46787 0.009834 -0.034491 0.017373
20.66389 12.57965 9.49991 0.013209 0.024157 0.026440
10.74263 9.90490 5.59440 0.013701 0.014664 0.003592
10.00769 11.45535 6.01467 -0.048594 -0.000231 -0.005478
10.99586 11.90136 8.94329 0.001916 -0.001052 -0.001558
11.03399 7.71349 7.81414 -0.000556 -0.000712 0.001312
10.75392 8.17216 9.50898 -0.000078 0.000130 -0.000101
12.20545 8.75308 8.66572 -0.006814 0.000147 -0.002869
14.83349 10.95910 6.17869 -0.013746 0.115948 -0.015343
13.83040 9.80791 5.27907 -0.076653 0.054336 -0.046068
13.88762 9.75998 7.04287 -0.109727 0.042778 0.084120
13.21841 13.03076 7.86180 0.006627 0.015445 0.004184
13.27290 12.75104 4.53507 -0.007722 0.009860 0.006565
6.85436 10.63834 9.51987 0.002071 0.000457 -0.002457
6.26236 10.25672 7.18453 0.000975 0.000075 -0.003513
4.97099 6.63048 10.32213 0.003884 0.000871 0.004391
6.04861 8.55166 11.42832 0.004862 0.005665 0.002950
8.28337 6.31734 8.23605 0.002126 -0.000804 -0.001136
5.91197 5.68292 8.16726 -0.004792 -0.003279 0.001487
7.73507 7.47821 5.73970 -0.000967 -0.000732 0.000244
6.08820 7.21191 5.64883 -0.001156 0.000600 0.000480
3.92612 9.98257 10.44844 0.000674 0.001350 -0.001504
3.25165 8.91180 9.34558 0.004049 -0.000750 0.003493
16.92042 7.57570 3.94356 0.006102 0.001529 0.016649
18.56281 7.04318 4.33945 0.001000 -0.001171 -0.010631
18.17271 5.68650 7.14633 0.022144 -0.037230 0.010652
15.04643 8.39742 6.26892 -0.016335 0.022561 -0.160835
15.54888 8.20909 7.94404 0.036845 -0.037900 0.088939
15.08229 6.79123 6.97692 0.047096 -0.202621 0.071725
14.91791 3.88403 3.94084 0.006575 -0.003042 0.000933
14.91954 5.42910 3.05955 -0.007590 0.000603 -0.002715
14.58540 5.40353 4.80188 0.001661 -0.001527 0.002341
17.56408 3.41870 5.74482 0.004726 0.007099 -0.005585
17.51960 4.33827 2.28519 0.001350 0.000839 0.001220
20.01170 9.43317 8.10398 -0.004763 0.000025 -0.006805
20.30193 10.00108 5.74371 -0.002340 -0.004262 -0.001757
18.25422 13.42477 9.05370 0.011534 -0.007945 -0.014286
18.58899 11.12389 9.87931 0.008885 0.003393 -0.015429
16.67444 12.68691 6.22766 0.004296 0.008098 0.004321
18.67733 14.08116 6.38421 -0.001615 -0.001864 -0.001098
18.01005 11.54763 4.01765 0.004435 0.033028 0.018847
19.44965 12.38887 4.10463 -0.029061 0.001031 0.019884
21.30376 11.83595 9.76651 0.025240 -0.020971 0.009539
21.17171 13.36017 9.09164 0.024793 0.027532 -0.003956
-----------------------------------------------------------------------------------
total drift: -0.011306 -0.021387 0.033237
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3897885691 eV
energy without entropy= -383.4305064952 energy(sigma->0) = -383.40336121
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.674 1.514 0.017 2.206
4 0.672 1.492 0.013 2.177
5 0.675 1.520 0.018 2.212
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.673 0.969 0.323 1.965
9 0.675 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.668 0.965 0.338 1.972
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.912
15 0.678 0.982 0.239 1.899
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.218
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.011 4.201
21 1.245 2.949 0.011 4.204
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.233 0.014 3.210
30 0.963 2.238 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.167
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.05 91.98
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 296.363
User time (sec): 291.967
System time (sec): 4.396
Elapsed time (sec): 296.421
Maximum memory used (kb): 2897696.
Average memory used (kb): N/A
Minor page faults: 242264
Major page faults: 0
Voluntary context switches: 3376