iterations/neb0_image05_iter34_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 05:15:14
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.553 0.582 0.497- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.167 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.446 0.474 0.355- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.609 0.575 0.444- 22 1.64 21 1.66 5 1.86 4 1.87
13 0.645 0.726 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.71 28 1.76
17 0.280 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.66
19 0.191 0.562 0.148- 40 0.97 8 1.68
20 0.131 0.596 0.269- 41 0.97 8 1.67
21 0.604 0.584 0.334- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.714 0.334- 61 0.97 13 1.68
24 0.692 0.767 0.460- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.72
27 0.465 0.556 0.357- 51 1.02 50 1.03 10 1.73
28 0.593 0.370 0.456- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.649- 69 1.03 70 1.03 16 1.71
30 0.608 0.258 0.330- 72 1.01 71 1.01 15 1.73
31 0.202 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.201- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.424 0.409- 10 1.50
45 0.449 0.455 0.259- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.521- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.568 0.316- 27 1.03
51 0.470 0.578 0.417- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.621 0.477- 4 1.10
54 0.617 0.625 0.311- 21 0.98
55 0.553 0.573 0.569- 5 1.10
56 0.534 0.542 0.465- 5 1.10
57 0.537 0.630 0.482- 5 1.10
58 0.596 0.826 0.460- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.296- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.649 0.417 0.341- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.288- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.03
70 0.630 0.356 0.663- 29 1.03
71 0.632 0.269 0.286- 30 1.01
72 0.617 0.220 0.371- 30 1.01
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)
0.213208970 0.527274140 0.322736440
0.265103420 0.396964750 0.274199770
0.134963910 0.455920640 0.224152630
0.648164780 0.639170350 0.489662620
0.553093590 0.581741220 0.496515460
0.597146460 0.775783890 0.489629170
0.267046980 0.490135390 0.281042490
0.166526010 0.535617610 0.241823540
0.358400130 0.539527700 0.357239230
0.446440080 0.474294690 0.354924110
0.372759090 0.422160870 0.481939580
0.608856060 0.575415330 0.443666640
0.644879130 0.725597540 0.444692720
0.637943890 0.422120710 0.438439900
0.573051910 0.320660500 0.368029640
0.567730360 0.366661350 0.562621910
0.279638320 0.522709980 0.182946690
0.306937230 0.510763300 0.352129460
0.190874620 0.561746530 0.147565990
0.131131580 0.596494850 0.269258660
0.604239420 0.583545280 0.333949340
0.627774550 0.500106080 0.466156260
0.640377730 0.714499550 0.334293400
0.692420320 0.767000030 0.460221890
0.392800760 0.476173420 0.398619980
0.343673010 0.460053950 0.567298680
0.465264650 0.556067100 0.356606420
0.592566360 0.369961070 0.456422320
0.602980220 0.385349520 0.648967890
0.607827980 0.257751610 0.330085550
0.201588540 0.498669920 0.381211840
0.221116270 0.578109490 0.346808840
0.254274630 0.543421390 0.152324950
0.259911310 0.373839210 0.339920320
0.296801030 0.377854900 0.247459140
0.238317110 0.380015620 0.229423880
0.108445630 0.462298250 0.174113140
0.119378350 0.438328800 0.286392360
0.157282040 0.415996950 0.200555030
0.172296830 0.584761980 0.104461150
0.102739540 0.584110700 0.295197830
0.374815930 0.559438970 0.267465120
0.357429640 0.598300910 0.418395200
0.471766960 0.423913530 0.409441740
0.449362330 0.455306520 0.259115140
0.341377050 0.372953190 0.441408310
0.412436220 0.388047590 0.520702520
0.312107100 0.476633630 0.555996720
0.359659010 0.490669010 0.610976250
0.491691210 0.568235060 0.316445480
0.469827850 0.577685570 0.417344910
0.643251240 0.640195590 0.562525920
0.682245100 0.620679170 0.477368550
0.617221430 0.625052860 0.310654170
0.552665460 0.572801810 0.568806730
0.533640360 0.541738610 0.464885750
0.537121560 0.630008090 0.482215460
0.596352400 0.826191370 0.460156100
0.599182830 0.781348140 0.562572880
0.565053730 0.751682420 0.474473890
0.648425900 0.751805880 0.296189380
0.692712120 0.801836700 0.505131690
0.649394770 0.417205290 0.341471250
0.677166900 0.401915540 0.493215140
0.531225120 0.288896560 0.400892440
0.564808870 0.363693520 0.288418840
0.530560720 0.415882570 0.569823470
0.550711390 0.296989910 0.574654230
0.609525340 0.434217060 0.664887720
0.630256510 0.356113500 0.663155410
0.632413950 0.269079380 0.286126310
0.617296060 0.220108790 0.371184580
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)
0.21320897 0.52727414 0.32273644
0.26510342 0.39696475 0.27419977
0.13496391 0.45592064 0.22415263
0.64816478 0.63917035 0.48966262
0.55309359 0.58174122 0.49651546
0.59714646 0.77578389 0.48962917
0.26704698 0.49013539 0.28104249
0.16652601 0.53561761 0.24182354
0.35840013 0.53952770 0.35723923
0.44644008 0.47429469 0.35492411
0.37275909 0.42216087 0.48193958
0.60885606 0.57541533 0.44366664
0.64487913 0.72559754 0.44469272
0.63794389 0.42212071 0.43843990
0.57305191 0.32066050 0.36802964
0.56773036 0.36666135 0.56262191
0.27963832 0.52270998 0.18294669
0.30693723 0.51076330 0.35212946
0.19087462 0.56174653 0.14756599
0.13113158 0.59649485 0.26925866
0.60423942 0.58354528 0.33394934
0.62777455 0.50010608 0.46615626
0.64037773 0.71449955 0.33429340
0.69242032 0.76700003 0.46022189
0.39280076 0.47617342 0.39861998
0.34367301 0.46005395 0.56729868
0.46526465 0.55606710 0.35660642
0.59256636 0.36996107 0.45642232
0.60298022 0.38534952 0.64896789
0.60782798 0.25775161 0.33008555
0.20158854 0.49866992 0.38121184
0.22111627 0.57810949 0.34680884
0.25427463 0.54342139 0.15232495
0.25991131 0.37383921 0.33992032
0.29680103 0.37785490 0.24745914
0.23831711 0.38001562 0.22942388
0.10844563 0.46229825 0.17411314
0.11937835 0.43832880 0.28639236
0.15728204 0.41599695 0.20055503
0.17229683 0.58476198 0.10446115
0.10273954 0.58411070 0.29519783
0.37481593 0.55943897 0.26746512
0.35742964 0.59830091 0.41839520
0.47176696 0.42391353 0.40944174
0.44936233 0.45530652 0.25911514
0.34137705 0.37295319 0.44140831
0.41243622 0.38804759 0.52070252
0.31210710 0.47663363 0.55599672
0.35965901 0.49066901 0.61097625
0.49169121 0.56823506 0.31644548
0.46982785 0.57768557 0.41734491
0.64325124 0.64019559 0.56252592
0.68224510 0.62067917 0.47736855
0.61722143 0.62505286 0.31065417
0.55266546 0.57280181 0.56880673
0.53364036 0.54173861 0.46488575
0.53712156 0.63000809 0.48221546
0.59635240 0.82619137 0.46015610
0.59918283 0.78134814 0.56257288
0.56505373 0.75168242 0.47447389
0.64842590 0.75180588 0.29618938
0.69271212 0.80183670 0.50513169
0.64939477 0.41720529 0.34147125
0.67716690 0.40191554 0.49321514
0.53122512 0.28889656 0.40089244
0.56480887 0.36369352 0.28841884
0.53056072 0.41588257 0.56982347
0.55071139 0.29698991 0.57465423
0.60952534 0.43421706 0.66488772
0.63025651 0.35611350 0.66315541
0.63241395 0.26907938 0.28612631
0.61729606 0.22010879 0.37118458
position of ions in cartesian coordinates (Angst):
6.39626910 10.54548280 4.84104660
7.95310260 7.93929500 4.11299655
4.04891730 9.11841280 3.36228945
19.44494340 12.78340700 7.34493930
16.59280770 11.63482440 7.44773190
17.91439380 15.51567780 7.34443755
8.01140940 9.80270780 4.21563735
4.99578030 10.71235220 3.62735310
10.75200390 10.79055400 5.35858845
13.39320240 9.48589380 5.32386165
11.18277270 8.44321740 7.22909370
18.26568180 11.50830660 6.65499960
19.34637390 14.51195080 6.67039080
19.13831670 8.44241420 6.57659850
17.19155730 6.41321000 5.52044460
17.03191080 7.33322700 8.43932865
8.38914960 10.45419960 2.74420035
9.20811690 10.21526600 5.28194190
5.72623860 11.23493060 2.21348985
3.93394740 11.92989700 4.03887990
18.12718260 11.67090560 5.00924010
18.83323650 10.00212160 6.99234390
19.21133190 14.28999100 5.01440100
20.77260960 15.34000060 6.90332835
11.78402280 9.52346840 5.97929970
10.31019030 9.20107900 8.50948020
13.95793950 11.12134200 5.34909630
17.77699080 7.39922140 6.84633480
18.08940660 7.70699040 9.73451835
18.23483940 5.15503220 4.95128325
6.04765620 9.97339840 5.71817760
6.63348810 11.56218980 5.20213260
7.62823890 10.86842780 2.28487425
7.79733930 7.47678420 5.09880480
8.90403090 7.55709800 3.71188710
7.14951330 7.60031240 3.44135820
3.25336890 9.24596500 2.61169710
3.58135050 8.76657600 4.29588540
4.71846120 8.31993900 3.00832545
5.16890490 11.69523960 1.56691725
3.08218620 11.68221400 4.42796745
11.24447790 11.18877940 4.01197680
10.72288920 11.96601820 6.27592800
14.15300880 8.47827060 6.14162610
13.48086990 9.10613040 3.88672710
10.24131150 7.45906380 6.62112465
12.37308660 7.76095180 7.81053780
9.36321300 9.53267260 8.33995080
10.78977030 9.81338020 9.16464375
14.75073630 11.36470120 4.74668220
14.09483550 11.55371140 6.26017365
19.29753720 12.80391180 8.43788880
20.46735300 12.41358340 7.16052825
18.51664290 12.50105720 4.65981255
16.57996380 11.45603620 8.53210095
16.00921080 10.83477220 6.97328625
16.11364680 12.60016180 7.23323190
17.89057200 16.52382740 6.90234150
17.97548490 15.62696280 8.43859320
16.95161190 15.03364840 7.11710835
19.45277700 15.03611760 4.44284070
20.78136360 16.03673400 7.57697535
19.48184310 8.34410580 5.12206875
20.31500700 8.03831080 7.39822710
15.93675360 5.77793120 6.01338660
16.94426610 7.27387040 4.32628260
15.91682160 8.31765140 8.54735205
16.52134170 5.93979820 8.61981345
18.28576020 8.68434120 9.97331580
18.90769530 7.12227000 9.94733115
18.97241850 5.38158760 4.29189465
18.51888180 4.40217580 5.56776870
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2386
Maximum index for augmentation-charges 1420 (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 : 330
total energy-change (2. order) : 0.1449645E+04 (-0.4421418E+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 = 14618.63796263
-Hartree energ DENC = -20135.71733549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04524422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01776139
eigenvalues EBANDS = -1103.18904944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.64453549 eV
energy without entropy = 1449.62677410 energy(sigma->0) = 1449.63861503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217987E+04 (-0.1142090E+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 = 14618.63796263
-Hartree energ DENC = -20135.71733549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04524422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06057327
eigenvalues EBANDS = -2321.21916637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.65723044 eV
energy without entropy = 231.59665717 energy(sigma->0) = 231.63703935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5930791E+03 (-0.5898581E+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 = 14618.63796263
-Hartree energ DENC = -20135.71733549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04524422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02289595
eigenvalues EBANDS = -2914.26059188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.42187239 eV
energy without entropy = -361.44476834 energy(sigma->0) = -361.42950437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7177294E+02 (-0.7151847E+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 = 14618.63796263
-Hartree energ DENC = -20135.71733549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04524422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03915177
eigenvalues EBANDS = -2986.04978706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19481175 eV
energy without entropy = -433.23396352 energy(sigma->0) = -433.20786234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1640973E+01 (-0.1638304E+01)
number of electron 184.0000141 magnetization
augmentation part 8.2780911 magnetization
Broyden mixing:
rms(total) = 0.42626E+01 rms(broyden)= 0.42602E+01
rms(prec ) = 0.44224E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20135.71733549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04524422
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03958592
eigenvalues EBANDS = -2987.69119449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83578503 eV
energy without entropy = -434.87537095 energy(sigma->0) = -434.84898033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585704E+02 (-0.1471769E+02)
number of electron 184.0000123 magnetization
augmentation part 6.3867628 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20564.00391661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.30723904
PAW double counting = 10136.52363723 -9991.03047310
entropy T*S EENTRO = 0.04597749
eigenvalues EBANDS = -2533.70087447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97874219 eV
energy without entropy = -389.02471968 energy(sigma->0) = -388.99406802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455159E+01 (-0.1335379E+01)
number of electron 184.0000123 magnetization
augmentation part 6.0954930 magnetization
Broyden mixing:
rms(total) = 0.10382E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.10632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20707.10882887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50980834
PAW double counting = 15050.88672667 -14906.11953131
entropy T*S EENTRO = 0.02574041
eigenvalues EBANDS = -2394.59716686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52358340 eV
energy without entropy = -385.54932380 energy(sigma->0) = -385.53216353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1474439E+01 (-0.1870137E+00)
number of electron 184.0000125 magnetization
augmentation part 6.1892971 magnetization
Broyden mixing:
rms(total) = 0.43319E+00 rms(broyden)= 0.43311E+00
rms(prec ) = 0.45320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
2.2365 1.0660 1.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20780.66587020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.48906091
PAW double counting = 17283.08280529 -17138.52572201
entropy T*S EENTRO = 0.05516702
eigenvalues EBANDS = -2323.36425337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04914413 eV
energy without entropy = -384.10431115 energy(sigma->0) = -384.06753314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5152472E+00 (-0.1633264E+00)
number of electron 184.0000124 magnetization
augmentation part 6.1671351 magnetization
Broyden mixing:
rms(total) = 0.11746E+00 rms(broyden)= 0.11727E+00
rms(prec ) = 0.13748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.3352 1.0706 1.0706 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20861.84102016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48737864
PAW double counting = 18915.60476016 -18771.33961231
entropy T*S EENTRO = 0.02952989
eigenvalues EBANDS = -2245.35460139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53389694 eV
energy without entropy = -383.56342683 energy(sigma->0) = -383.54374024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7727644E-01 (-0.1816850E-01)
number of electron 184.0000124 magnetization
augmentation part 6.1551701 magnetization
Broyden mixing:
rms(total) = 0.93285E-01 rms(broyden)= 0.93207E-01
rms(prec ) = 0.10965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.3035 1.1457 0.9016 0.7899 0.7899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20883.14791647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16978084
PAW double counting = 19067.00463046 -18922.73388220
entropy T*S EENTRO = 0.03354133
eigenvalues EBANDS = -2224.66244269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45662051 eV
energy without entropy = -383.49016183 energy(sigma->0) = -383.46780095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2407953E-01 (-0.1305673E-01)
number of electron 184.0000124 magnetization
augmentation part 6.1499913 magnetization
Broyden mixing:
rms(total) = 0.83137E-01 rms(broyden)= 0.83002E-01
rms(prec ) = 0.99919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.2311 1.4280 1.1018 1.1018 0.8824 0.3968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20892.03765836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30332562
PAW double counting = 19051.90268669 -18907.59311522
entropy T*S EENTRO = 0.04605892
eigenvalues EBANDS = -2215.93350684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43254098 eV
energy without entropy = -383.47859989 energy(sigma->0) = -383.44789395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2994604E-01 (-0.9238323E-02)
number of electron 184.0000124 magnetization
augmentation part 6.1511483 magnetization
Broyden mixing:
rms(total) = 0.94179E-01 rms(broyden)= 0.93932E-01
rms(prec ) = 0.10765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.0372 2.0372 1.0696 1.0696 0.7347 0.7347 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20906.91843751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53200539
PAW double counting = 19034.10472008 -18889.73620576
entropy T*S EENTRO = 0.05214483
eigenvalues EBANDS = -2201.31649019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40259494 eV
energy without entropy = -383.45473976 energy(sigma->0) = -383.41997655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1108588E-01 (-0.2434141E-01)
number of electron 184.0000125 magnetization
augmentation part 6.1514018 magnetization
Broyden mixing:
rms(total) = 0.52332E-01 rms(broyden)= 0.52000E-01
rms(prec ) = 0.66486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
2.3396 2.3396 1.0889 1.0889 0.7303 0.7303 0.6835 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20917.41479780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71479270
PAW double counting = 19027.06400530 -18882.67296963
entropy T*S EENTRO = 0.05275543
eigenvalues EBANDS = -2191.01496329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39150905 eV
energy without entropy = -383.44426449 energy(sigma->0) = -383.40909420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1671280E-01 (-0.1894479E-02)
number of electron 184.0000124 magnetization
augmentation part 6.1474249 magnetization
Broyden mixing:
rms(total) = 0.23164E-01 rms(broyden)= 0.23133E-01
rms(prec ) = 0.34706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.6486 2.6486 1.1182 1.1182 0.9461 0.7496 0.7496 0.5388 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20932.35216721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96947836
PAW double counting = 19025.51235543 -18881.09428064
entropy T*S EENTRO = 0.05034066
eigenvalues EBANDS = -2176.34019109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37479626 eV
energy without entropy = -383.42513692 energy(sigma->0) = -383.39157648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2686737E-02 (-0.4394460E-02)
number of electron 184.0000124 magnetization
augmentation part 6.1441140 magnetization
Broyden mixing:
rms(total) = 0.55874E-01 rms(broyden)= 0.55721E-01
rms(prec ) = 0.63882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
2.9870 2.5904 0.9913 0.9913 1.1488 1.1488 1.0001 0.5285 0.5285 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20945.17116619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14271035
PAW double counting = 19006.74918056 -18862.30783233
entropy T*S EENTRO = 0.05125678
eigenvalues EBANDS = -2163.72130039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37748299 eV
energy without entropy = -383.42873977 energy(sigma->0) = -383.39456859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3189898E-02 (-0.5345997E-02)
number of electron 184.0000124 magnetization
augmentation part 6.1454061 magnetization
Broyden mixing:
rms(total) = 0.19378E-01 rms(broyden)= 0.19091E-01
rms(prec ) = 0.25249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
3.3994 2.5542 1.4304 0.9061 0.9061 1.1599 1.1599 0.9884 0.5281 0.5281
0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20953.74474530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22126169
PAW double counting = 18989.94369343 -18845.49148918
entropy T*S EENTRO = 0.05157403
eigenvalues EBANDS = -2155.24063578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38067289 eV
energy without entropy = -383.43224692 energy(sigma->0) = -383.39786423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1048742E-01 (-0.6673625E-03)
number of electron 184.0000124 magnetization
augmentation part 6.1444306 magnetization
Broyden mixing:
rms(total) = 0.15067E-01 rms(broyden)= 0.15013E-01
rms(prec ) = 0.18618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
3.8595 2.5048 1.7413 1.1273 1.1273 1.0291 0.8727 0.8727 0.6904 0.5068
0.5068 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20962.14793246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28714542
PAW double counting = 18973.86691381 -18829.41104717
entropy T*S EENTRO = 0.04943328
eigenvalues EBANDS = -2146.91534142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39116031 eV
energy without entropy = -383.44059359 energy(sigma->0) = -383.40763807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6250695E-02 (-0.4068871E-03)
number of electron 184.0000124 magnetization
augmentation part 6.1449982 magnetization
Broyden mixing:
rms(total) = 0.17541E-01 rms(broyden)= 0.17494E-01
rms(prec ) = 0.20385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
4.2082 2.4347 1.8446 1.2262 1.2262 0.9096 0.9096 1.0168 1.0168 0.5194
0.5194 0.3635 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20966.68522108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31865904
PAW double counting = 18970.03466976 -18825.57620049
entropy T*S EENTRO = 0.05131654
eigenvalues EBANDS = -2142.42030300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39741100 eV
energy without entropy = -383.44872754 energy(sigma->0) = -383.41451651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6821853E-02 (-0.1198603E-03)
number of electron 184.0000124 magnetization
augmentation part 6.1443324 magnetization
Broyden mixing:
rms(total) = 0.10253E-01 rms(broyden)= 0.10247E-01
rms(prec ) = 0.12065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
5.0527 2.4861 2.4861 1.3495 1.3495 0.8677 0.8677 1.0585 1.0585 0.9596
0.5125 0.5125 0.3637 0.4643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20970.02465405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33774680
PAW double counting = 18972.40716217 -18827.94910669
entropy T*S EENTRO = 0.05045607
eigenvalues EBANDS = -2139.10550538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40423285 eV
energy without entropy = -383.45468893 energy(sigma->0) = -383.42105154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9550628E-02 (-0.1684663E-03)
number of electron 184.0000124 magnetization
augmentation part 6.1437307 magnetization
Broyden mixing:
rms(total) = 0.76052E-02 rms(broyden)= 0.75479E-02
rms(prec ) = 0.88885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
5.9404 2.5939 2.5092 1.3602 1.3602 1.0766 1.0399 1.0399 0.8913 0.8913
0.6850 0.5114 0.5114 0.3637 0.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20973.70148272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34371449
PAW double counting = 18975.51859381 -18831.05978651
entropy T*S EENTRO = 0.04992544
eigenvalues EBANDS = -2135.44441621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41378348 eV
energy without entropy = -383.46370892 energy(sigma->0) = -383.43042529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3356699E-02 (-0.3043186E-04)
number of electron 184.0000124 magnetization
augmentation part 6.1439132 magnetization
Broyden mixing:
rms(total) = 0.51774E-02 rms(broyden)= 0.51747E-02
rms(prec ) = 0.60660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
6.3464 2.8864 2.4564 1.4341 1.4341 1.1447 1.0395 1.0395 0.9347 0.9347
0.7590 0.7590 0.5102 0.5102 0.3637 0.4759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20974.87169993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34246070
PAW double counting = 18974.29531622 -18829.83488854
entropy T*S EENTRO = 0.05016049
eigenvalues EBANDS = -2134.27815735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41714018 eV
energy without entropy = -383.46730067 energy(sigma->0) = -383.43386035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3646917E-02 (-0.2548763E-04)
number of electron 184.0000124 magnetization
augmentation part 6.1439239 magnetization
Broyden mixing:
rms(total) = 0.19378E-02 rms(broyden)= 0.19203E-02
rms(prec ) = 0.25323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
7.0689 3.3008 2.3166 1.6715 1.5200 1.5200 0.9237 0.9237 1.0364 1.0364
0.8633 0.8633 0.8032 0.5107 0.5107 0.3637 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20975.42736180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33757512
PAW double counting = 18977.03261980 -18832.57245948
entropy T*S EENTRO = 0.05023066
eigenvalues EBANDS = -2133.72105962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42078710 eV
energy without entropy = -383.47101775 energy(sigma->0) = -383.43753065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3968917E-02 (-0.1981856E-04)
number of electron 184.0000124 magnetization
augmentation part 6.1440068 magnetization
Broyden mixing:
rms(total) = 0.11868E-02 rms(broyden)= 0.11814E-02
rms(prec ) = 0.15243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
7.3685 3.8779 2.4296 2.4296 1.3537 1.3537 0.9615 0.9615 1.1410 0.9882
0.9882 0.8896 0.8896 0.8604 0.5107 0.5107 0.3637 0.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20975.85732832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32822914
PAW double counting = 18980.01663361 -18835.55580524
entropy T*S EENTRO = 0.05033996
eigenvalues EBANDS = -2133.28649340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42475601 eV
energy without entropy = -383.47509597 energy(sigma->0) = -383.44153600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2092436E-02 (-0.1204873E-04)
number of electron 184.0000124 magnetization
augmentation part 6.1438687 magnetization
Broyden mixing:
rms(total) = 0.94180E-03 rms(broyden)= 0.94086E-03
rms(prec ) = 0.11464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6120
7.7586 4.2400 2.5193 2.5193 1.5104 1.5104 0.9353 0.9353 1.1426 1.0462
1.0462 1.0011 1.0011 0.7977 0.7977 0.5106 0.5106 0.3637 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.07555501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32611322
PAW double counting = 18981.34742840 -18836.88680015
entropy T*S EENTRO = 0.05036054
eigenvalues EBANDS = -2133.06806368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42684845 eV
energy without entropy = -383.47720899 energy(sigma->0) = -383.44363530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7499488E-03 (-0.2758771E-05)
number of electron 184.0000124 magnetization
augmentation part 6.1437911 magnetization
Broyden mixing:
rms(total) = 0.57936E-03 rms(broyden)= 0.57828E-03
rms(prec ) = 0.70014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
7.9871 4.5398 2.5705 2.5705 1.6456 1.2556 1.2556 1.2503 1.2503 0.9414
0.9414 0.9864 0.9864 0.8433 0.8433 0.8313 0.5107 0.5107 0.3637 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.17041734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32552388
PAW double counting = 18980.24070649 -18835.78030338
entropy T*S EENTRO = 0.05031029
eigenvalues EBANDS = -2132.97308657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42759840 eV
energy without entropy = -383.47790869 energy(sigma->0) = -383.44436850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3077233E-03 (-0.8299093E-06)
number of electron 184.0000124 magnetization
augmentation part 6.1438073 magnetization
Broyden mixing:
rms(total) = 0.39137E-03 rms(broyden)= 0.39088E-03
rms(prec ) = 0.47876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
8.2106 5.0178 2.6097 2.6097 2.0448 1.4664 1.4664 1.2262 1.2262 0.9279
0.9279 1.0243 1.0243 0.8429 0.8429 0.8815 0.8815 0.5107 0.5107 0.3637
0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.19730587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32513776
PAW double counting = 18980.09396286 -18835.63353033
entropy T*S EENTRO = 0.05029461
eigenvalues EBANDS = -2132.94613338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42790612 eV
energy without entropy = -383.47820074 energy(sigma->0) = -383.44467099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2405997E-03 (-0.1198248E-05)
number of electron 184.0000124 magnetization
augmentation part 6.1438511 magnetization
Broyden mixing:
rms(total) = 0.39401E-03 rms(broyden)= 0.39340E-03
rms(prec ) = 0.44795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
8.4449 5.1950 2.7919 2.6679 1.7332 1.5898 1.2836 1.2836 1.2354 1.2354
0.9334 0.9334 1.0271 1.0271 0.9343 0.8352 0.8352 0.8485 0.5107 0.5107
0.3637 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.20716343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32448040
PAW double counting = 18979.70674001 -18835.24631738
entropy T*S EENTRO = 0.05028808
eigenvalues EBANDS = -2132.93584263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42814672 eV
energy without entropy = -383.47843480 energy(sigma->0) = -383.44490942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6730417E-04 (-0.2308627E-06)
number of electron 184.0000124 magnetization
augmentation part 6.1438372 magnetization
Broyden mixing:
rms(total) = 0.14990E-03 rms(broyden)= 0.14929E-03
rms(prec ) = 0.20173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
8.5098 5.5953 3.1505 2.5714 2.0991 1.4997 1.4997 1.4702 1.3741 1.3741
0.9326 0.9326 1.0338 1.0338 0.8439 0.8439 0.9165 0.9165 0.8890 0.5107
0.5107 0.3637 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.22677462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32471044
PAW double counting = 18979.47480794 -18835.01439630
entropy T*S EENTRO = 0.05030982
eigenvalues EBANDS = -2132.91653954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42821403 eV
energy without entropy = -383.47852385 energy(sigma->0) = -383.44498397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9548771E-04 (-0.4941479E-06)
number of electron 184.0000124 magnetization
augmentation part 6.1438166 magnetization
Broyden mixing:
rms(total) = 0.27690E-03 rms(broyden)= 0.27667E-03
rms(prec ) = 0.29822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
8.5692 5.9541 3.3728 2.4619 2.4619 1.7351 1.2459 1.2459 1.2678 1.2678
1.1293 1.1293 0.9325 0.9325 0.9380 0.9380 0.8516 0.8516 0.8636 0.8636
0.5107 0.5107 0.3637 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.23985507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32477013
PAW double counting = 18979.37794969 -18834.91752862
entropy T*S EENTRO = 0.05031474
eigenvalues EBANDS = -2132.90362860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42830951 eV
energy without entropy = -383.47862425 energy(sigma->0) = -383.44508109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2851172E-04 (-0.1253067E-06)
number of electron 184.0000124 magnetization
augmentation part 6.1438228 magnetization
Broyden mixing:
rms(total) = 0.14222E-03 rms(broyden)= 0.14217E-03
rms(prec ) = 0.15751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6959
8.5914 6.0618 3.4814 2.4621 2.4621 1.9743 1.1764 1.1764 1.3102 1.3102
1.1552 1.1552 0.9321 0.9321 0.9971 0.9971 0.8470 0.8470 0.9040 0.8782
0.8782 0.5107 0.5107 0.3637 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.23917956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32461397
PAW double counting = 18979.51862013 -18835.05818136
entropy T*S EENTRO = 0.05030706
eigenvalues EBANDS = -2132.90418648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42833803 eV
energy without entropy = -383.47864508 energy(sigma->0) = -383.44510705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1455883E-04 (-0.1693409E-06)
number of electron 184.0000124 magnetization
augmentation part 6.1438488 magnetization
Broyden mixing:
rms(total) = 0.14459E-03 rms(broyden)= 0.14440E-03
rms(prec ) = 0.15706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
8.6720 6.3145 3.8225 2.5413 2.5413 1.6953 1.6953 1.3189 1.3189 1.1210
1.1210 0.9322 0.9322 1.0186 1.0186 1.1244 1.1244 1.0609 0.8470 0.8470
0.8835 0.8428 0.5107 0.5107 0.3637 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.23938470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32451769
PAW double counting = 18979.54548431 -18835.08502708
entropy T*S EENTRO = 0.05030892
eigenvalues EBANDS = -2132.90391996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42835259 eV
energy without entropy = -383.47866150 energy(sigma->0) = -383.44512223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1807076E-04 (-0.5839221E-07)
number of electron 184.0000124 magnetization
augmentation part 6.1438474 magnetization
Broyden mixing:
rms(total) = 0.11359E-03 rms(broyden)= 0.11357E-03
rms(prec ) = 0.12128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
8.8333 6.6914 4.3992 2.7652 2.5714 1.8909 1.7971 1.3056 1.3056 1.0135
1.0135 1.2777 1.2777 0.9334 0.9334 1.0365 1.0365 1.0467 0.8452 0.8452
0.8885 0.8885 0.8564 0.5107 0.5107 0.3637 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.24587418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32453875
PAW double counting = 18979.51547464 -18835.05503709
entropy T*S EENTRO = 0.05030730
eigenvalues EBANDS = -2132.89744831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42837066 eV
energy without entropy = -383.47867796 energy(sigma->0) = -383.44513976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9080379E-05 (-0.3519452E-07)
number of electron 184.0000124 magnetization
augmentation part 6.1438474 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.63796263
-Hartree energ DENC = -20976.25176409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32462109
PAW double counting = 18979.57353266 -18835.11310553
entropy T*S EENTRO = 0.05030259
eigenvalues EBANDS = -2132.89163468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42837974 eV
energy without entropy = -383.47868232 energy(sigma->0) = -383.44514727
--------------------------------------------------------------------------------------------------------
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 -57.5679 2 -57.4082 3 -57.9574 4 -57.6496 5 -57.5448
6 -58.0423 7 -93.0475 8 -93.5040 9 -93.0062 10 -92.7467
11 -92.7705 12 -93.1584 13 -93.5958 14 -93.1494 15 -92.8197
16 -92.7888 17 -79.3556 18 -79.6773 19 -80.4198 20 -80.2289
21 -79.5440 22 -79.8377 23 -80.5115 24 -80.3110 25 -71.9619
26 -72.2355 27 -72.1814 28 -71.9514 29 -72.1894 30 -72.3203
31 -41.6898 32 -41.5941 33 -43.4008 34 -41.2067 35 -41.1631
36 -41.2658 37 -41.7529 38 -41.7886 39 -41.7228 40 -44.7483
41 -44.6810 42 -39.6967 43 -39.7177 44 -39.6686 45 -39.7609
46 -39.7041 47 -39.7984 48 -42.9249 49 -42.9517 50 -42.7658
51 -42.8927 52 -41.8061 53 -41.7136 54 -43.5661 55 -41.4179
56 -41.3762 57 -41.5119 58 -41.8335 59 -41.8597 60 -41.8053
61 -44.8312 62 -44.7518 63 -39.9094 64 -39.8467 65 -39.8391
66 -39.7994 67 -39.7517 68 -39.7740 69 -42.8572 70 -42.8360
71 -43.0536 72 -43.0862
E-fermi : -5.1970 XC(G=0): -1.0285 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0765 2.00000
2 -24.9961 2.00000
3 -24.5331 2.00000
4 -24.4385 2.00000
5 -24.1852 2.00000
6 -24.0388 2.00000
7 -23.6741 2.00000
8 -23.5095 2.00000
9 -20.5244 2.00000
10 -20.5236 2.00000
11 -20.3232 2.00000
12 -20.3165 2.00000
13 -19.5581 2.00000
14 -19.5208 2.00000
15 -17.3303 2.00000
16 -17.2170 2.00000
17 -16.8559 2.00000
18 -16.6884 2.00000
19 -16.4378 2.00000
20 -16.2639 2.00000
21 -13.7330 2.00000
22 -13.5815 2.00000
23 -13.3932 2.00000
24 -13.2036 2.00000
25 -12.7987 2.00000
26 -12.7654 2.00000
27 -12.5729 2.00000
28 -12.5011 2.00000
29 -12.2744 2.00000
30 -12.0992 2.00000
31 -11.7224 2.00000
32 -11.5829 2.00000
33 -11.4653 2.00000
34 -11.3410 2.00000
35 -11.2609 2.00000
36 -11.1858 2.00000
37 -10.5768 2.00000
38 -10.5125 2.00000
39 -10.2802 2.00000
40 -10.1660 2.00000
41 -10.0391 2.00000
42 -9.9154 2.00000
43 -9.8745 2.00000
44 -9.7731 2.00000
45 -9.6713 2.00000
46 -9.6534 2.00000
47 -9.5458 2.00000
48 -9.5139 2.00000
49 -9.4162 2.00000
50 -9.3894 2.00000
51 -9.3170 2.00000
52 -9.2384 2.00000
53 -9.1406 2.00000
54 -9.0832 2.00000
55 -9.0698 2.00000
56 -8.9153 2.00000
57 -8.8342 2.00000
58 -8.6933 2.00000
59 -8.6510 2.00000
60 -8.6233 2.00000
61 -8.4879 2.00000
62 -8.4323 2.00000
63 -8.2134 2.00000
64 -8.1729 2.00000
65 -8.1352 2.00000
66 -8.0539 2.00000
67 -7.9185 2.00000
68 -7.9043 2.00000
69 -7.8710 2.00000
70 -7.7754 2.00000
71 -7.5345 2.00000
72 -7.4609 2.00000
73 -7.4455 2.00000
74 -7.3410 2.00000
75 -7.1986 2.00000
76 -7.1124 2.00000
77 -7.0669 2.00000
78 -7.0170 2.00000
79 -6.8867 2.00000
80 -6.8254 2.00000
81 -6.7947 2.00000
82 -6.7039 2.00000
83 -6.7029 2.00000
84 -6.5394 2.00000
85 -6.1121 2.00000
86 -6.0572 2.00000
87 -5.9222 2.00000
88 -5.8659 2.00002
89 -5.4137 2.06354
90 -5.3986 2.05191
91 -5.3594 1.98605
92 -5.3311 1.89848
93 -0.8367 -0.00000
94 -0.7542 -0.00000
95 -0.3887 -0.00000
96 -0.3038 -0.00000
97 -0.1982 -0.00000
98 -0.1106 -0.00000
99 -0.0386 -0.00000
100 -0.0065 -0.00000
101 0.1565 0.00000
102 0.2494 0.00000
103 0.2771 0.00000
104 0.3444 0.00000
105 0.3905 0.00000
106 0.4057 0.00000
107 0.5180 0.00000
108 0.5389 0.00000
109 0.5628 0.00000
110 0.6229 0.00000
111 0.6475 0.00000
112 0.6740 0.00000
113 0.6878 0.00000
114 0.7087 0.00000
115 0.7603 0.00000
116 0.7893 0.00000
117 0.8076 0.00000
118 0.8244 0.00000
119 0.8450 0.00000
120 0.8664 0.00000
121 0.9109 0.00000
122 0.9206 0.00000
123 0.9505 0.00000
124 1.0573 0.00000
125 1.0788 0.00000
126 1.0831 0.00000
127 1.0999 0.00000
128 1.1212 0.00000
129 1.1642 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.444 -0.003 0.005 -18.659 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.099 0.200 -0.037 0.015 0.031 -0.006
-3.073 1.330 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 4931.11836 4151.99167 5535.51523 656.89595 -461.41986 1308.53473
Hartree 6905.63741 6283.23325 7787.39146 562.99866 -392.33981 1267.15031
E(xc) -723.90920 -724.23339 -724.04177 0.24497 -0.30518 -0.08272
Local -13826.76429-12425.18748-15291.57813 -1213.23767 832.91027 -2578.72582
n-local -65.06898 -62.25732 -64.06450 -0.31863 0.17919 -1.71890
augment 10.87162 10.18837 10.02884 -0.34366 1.41269 -0.00871
Kinetic 2746.20856 2742.59628 2723.02644 -5.35368 19.74512 5.62812
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1437704 -10.9058794 -10.9596813 0.8859447 0.1824235 0.7770122
in kB -1.6277713 -1.9414614 -1.9510392 0.1577156 0.0324750 0.1383235
external PRESSURE = -1.8400906 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
-----------------------------------------------------------------------------------------------
0.995E+02 -.314E+02 -.106E+03 -.983E+02 0.300E+02 0.103E+03 -.115E+01 0.134E+01 0.328E+01 -.175E-03 -.257E-05 -.428E-05
0.585E+02 0.183E+03 0.275E+02 -.582E+02 -.180E+03 -.272E+02 -.328E+00 -.305E+01 -.286E+00 -.100E-03 -.123E-03 -.107E-03
0.155E+03 0.112E+03 0.250E+02 -.153E+03 -.110E+03 -.248E+02 -.168E+01 -.258E+01 -.249E+00 -.785E-04 0.222E-04 0.124E-04
-.136E+03 -.311E+02 -.103E+03 0.133E+03 0.315E+02 0.101E+03 0.254E+01 -.312E+00 0.261E+01 0.659E-04 -.274E-04 0.859E-05
0.693E+02 -.648E+02 -.104E+03 -.663E+02 0.646E+02 0.103E+03 -.301E+01 0.739E-01 0.808E+00 0.198E-03 -.317E-04 0.118E-03
0.522E+02 -.151E+03 -.630E+02 -.500E+02 0.149E+03 0.618E+02 -.216E+01 0.166E+01 0.122E+01 0.582E-04 -.269E-04 0.989E-04
0.850E+02 0.549E+02 -.123E+01 -.873E+02 -.567E+02 -.330E+00 0.227E+01 0.181E+01 0.159E+01 -.321E-03 -.104E-03 -.292E-03
0.117E+03 0.233E+02 -.209E+02 -.118E+03 -.261E+02 0.226E+02 0.146E+00 0.284E+01 -.169E+01 -.121E-03 0.219E-04 0.115E-03
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0.501E+02 0.103E+03 0.891E+02 -.520E+02 -.103E+03 -.908E+02 0.189E+01 0.348E+00 0.152E+01 0.284E-03 -.304E-04 0.184E-03
0.730E+02 0.113E+03 -.101E+03 -.742E+02 -.113E+03 0.103E+03 0.119E+01 0.419E-01 -.217E+01 0.537E-03 -.424E-04 0.191E-03
-.831E+02 -.626E+02 0.263E+03 0.119E+03 0.593E+02 -.273E+03 -.359E+02 0.334E+01 0.106E+02 -.910E-04 -.322E-04 -.165E-03
0.800E+02 -.569E+02 -.104E+03 -.871E+02 0.542E+02 0.122E+03 0.695E+01 0.274E+01 -.176E+02 -.337E-03 0.550E-04 -.309E-03
0.660E+02 -.112E+03 0.243E+03 -.321E+02 0.104E+03 -.241E+03 -.339E+02 0.856E+01 -.163E+01 -.149E-03 -.437E-04 -.199E-04
0.236E+03 -.228E+03 -.528E+02 -.220E+03 0.261E+03 0.444E+02 -.159E+02 -.332E+02 0.836E+01 -.676E-04 -.102E-04 0.805E-04
-.295E+02 0.179E+02 0.292E+03 0.125E+02 -.462E+02 -.310E+03 0.170E+02 0.282E+02 0.176E+02 0.177E-03 -.266E-03 -.241E-03
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0.989E+02 0.417E+02 -.204E+03 -.978E+02 -.571E+02 0.208E+03 -.106E+01 0.153E+02 -.335E+01 -.658E-04 0.528E-04 0.271E-03
0.168E+02 -.129E+03 0.809E+02 -.327E+02 0.131E+03 -.887E+02 0.162E+02 -.222E+01 0.766E+01 0.606E-03 0.860E-04 0.647E-04
-.437E+02 0.131E+03 0.913E+00 0.427E+02 -.131E+03 -.483E+00 0.104E+01 0.696E+00 -.443E+00 0.306E-03 -.332E-03 0.367E-03
-.720E+02 0.802E+02 -.212E+03 0.594E+02 -.854E+02 0.218E+03 0.131E+02 0.530E+01 -.528E+01 -.890E-04 -.192E-03 -.709E-04
-.735E+02 0.184E+03 0.101E+03 0.593E+02 -.185E+03 -.107E+03 0.140E+02 0.136E+01 0.616E+01 -.145E-04 0.226E-03 0.182E-03
0.443E+02 0.277E+02 -.719E+02 -.459E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.403E-04 0.107E-04 -.244E-05
0.936E+01 -.739E+02 -.426E+02 -.823E+01 0.787E+02 0.444E+02 -.114E+01 -.485E+01 -.177E+01 -.482E-04 -.702E-05 0.117E-05
0.454E+02 -.473E+02 0.774E+02 -.515E+02 0.507E+02 -.813E+02 0.610E+01 -.344E+01 0.393E+01 0.326E-04 -.245E-04 0.402E-06
0.269E+02 0.634E+02 -.495E+02 -.276E+02 -.657E+02 0.543E+02 0.722E+00 0.231E+01 -.481E+01 -.208E-04 -.299E-04 -.312E-04
-.358E+02 0.601E+02 0.338E+02 0.405E+02 -.620E+02 -.358E+02 -.466E+01 0.190E+01 0.196E+01 -.292E-04 -.363E-04 -.194E-04
0.497E+02 0.582E+02 0.412E+02 -.536E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.327E+01 0.543E-05 -.156E-04 -.285E-05
0.720E+02 0.142E+02 0.469E+02 -.759E+02 -.136E+02 -.505E+02 0.388E+01 -.569E+00 0.366E+01 -.299E-04 0.514E-05 -.155E-04
0.569E+02 0.405E+02 -.475E+02 -.592E+02 -.422E+02 0.520E+02 0.228E+01 0.177E+01 -.450E+01 -.276E-04 0.132E-05 0.287E-04
0.328E+01 0.678E+02 0.277E+02 -.415E-01 -.717E+02 -.295E+02 -.324E+01 0.394E+01 0.175E+01 0.143E-05 -.162E-04 -.108E-04
0.648E+02 -.601E+02 0.932E+02 -.694E+02 0.642E+02 -.988E+02 0.461E+01 -.400E+01 0.566E+01 -.566E-04 0.251E-04 -.547E-04
0.113E+03 0.412E+00 -.449E+02 -.121E+03 -.230E+01 0.483E+02 0.738E+01 0.187E+01 -.336E+01 0.235E-04 0.699E-05 0.372E-05
-.107E+02 -.346E+02 0.492E+02 0.117E+02 0.355E+02 -.521E+02 -.104E+01 -.875E+00 0.287E+01 -.107E-04 0.481E-04 -.745E-04
0.911E+01 -.629E+02 -.276E+02 -.916E+01 0.653E+02 0.295E+02 0.514E-01 -.245E+01 -.189E+01 -.122E-04 0.892E-04 0.224E-04
-.115E+02 0.398E+02 -.908E+01 0.130E+02 -.418E+02 0.106E+02 -.152E+01 0.201E+01 -.163E+01 0.120E-03 -.102E-03 0.352E-04
-.594E+01 0.242E+02 0.570E+02 0.606E+01 -.251E+02 -.601E+02 -.188E+00 0.782E+00 0.300E+01 0.524E-04 -.654E-04 -.912E-04
0.267E+02 0.601E+02 -.183E+01 -.286E+02 -.622E+02 0.597E+00 0.193E+01 0.204E+01 0.126E+01 -.204E-04 -.101E-03 -.224E-04
-.159E+02 0.440E+02 -.321E+02 0.184E+02 -.454E+02 0.334E+02 -.248E+01 0.145E+01 -.122E+01 0.692E-04 -.844E-04 0.375E-04
0.865E+02 -.193E+02 -.261E+02 -.932E+02 0.215E+02 0.250E+02 0.673E+01 -.226E+01 0.116E+01 -.118E-03 0.362E-04 0.336E-04
-.182E+02 -.436E+02 -.788E+02 0.216E+02 0.478E+02 0.836E+02 -.339E+01 -.425E+01 -.472E+01 0.445E-04 0.702E-04 0.112E-03
-.446E+02 -.345E+02 0.649E+02 0.498E+02 0.362E+02 -.691E+02 -.538E+01 -.174E+01 0.420E+01 0.167E-03 0.477E-04 -.890E-04
0.325E+01 -.552E+02 -.601E+02 -.240E+01 0.584E+02 0.666E+02 -.887E+00 -.313E+01 -.641E+01 0.835E-04 0.820E-04 0.125E-03
-.209E+02 -.107E+02 -.860E+02 0.203E+02 0.108E+02 0.912E+02 0.675E+00 -.569E-01 -.523E+01 0.947E-05 -.719E-05 0.136E-04
-.949E+02 0.159E+02 -.750E+01 0.999E+02 -.176E+02 0.668E+01 -.492E+01 0.181E+01 0.848E+00 0.308E-05 -.752E-05 -.456E-05
-.382E+02 -.617E+02 0.766E+02 0.413E+02 0.684E+02 -.796E+02 -.312E+01 -.672E+01 0.305E+01 -.595E-04 -.204E-03 0.436E-04
0.130E+02 -.597E+01 -.832E+02 -.130E+02 0.511E+01 0.885E+02 0.126E+00 0.909E+00 -.532E+01 0.362E-04 -.169E-04 0.147E-04
0.371E+02 0.271E+02 0.292E+01 -.402E+02 -.311E+02 -.519E+01 0.288E+01 0.399E+01 0.234E+01 0.102E-03 -.857E-05 0.521E-04
0.407E+02 -.659E+02 -.952E+01 -.432E+02 0.706E+02 0.851E+01 0.235E+01 -.471E+01 0.104E+01 0.588E-04 -.180E-04 0.363E-04
0.108E+02 -.822E+02 0.141E+02 -.110E+02 0.872E+02 -.162E+02 0.176E+00 -.493E+01 0.214E+01 0.113E-04 -.127E-05 0.127E-04
0.382E+01 -.359E+02 -.735E+02 -.359E+01 0.365E+02 0.788E+02 -.225E+00 -.561E+00 -.532E+01 0.127E-04 -.677E-05 0.536E-04
0.617E+02 -.155E+02 -.304E+00 -.664E+02 0.132E+02 -.802E+00 0.475E+01 0.231E+01 0.110E+01 0.187E-05 -.163E-04 0.148E-04
-.360E+02 -.888E+02 0.872E+02 0.381E+02 0.951E+02 -.922E+02 -.205E+01 -.625E+01 0.506E+01 0.121E-04 -.411E-04 -.144E-04
-.375E+02 -.902E+02 -.714E+02 0.379E+02 0.962E+02 0.771E+02 -.322E+00 -.601E+01 -.572E+01 0.716E-05 -.865E-04 -.465E-04
-.473E+02 0.151E+02 0.516E+02 0.480E+02 -.153E+02 -.545E+02 -.714E+00 0.149E+00 0.297E+01 -.400E-07 -.607E-04 0.265E-04
-.721E+02 0.258E+02 -.192E+02 0.746E+02 -.267E+02 0.209E+02 -.244E+01 0.830E+00 -.171E+01 -.515E-04 -.656E-04 0.145E-04
0.365E+02 0.450E+02 0.259E+00 -.392E+02 -.463E+02 0.730E+00 0.264E+01 0.133E+01 -.983E+00 0.985E-04 0.277E-05 0.150E-04
0.594E+01 0.200E+01 0.531E+02 -.648E+01 -.244E+00 -.555E+02 0.541E+00 -.178E+01 0.247E+01 0.726E-04 -.518E-04 0.580E-04
0.353E+02 -.193E+01 -.292E+02 -.376E+02 0.395E+01 0.294E+02 0.233E+01 -.201E+01 -.232E+00 0.154E-03 -.738E-04 0.375E-04
0.174E+02 0.580E+02 -.254E+02 -.185E+02 -.608E+02 0.258E+02 0.108E+01 0.285E+01 -.402E+00 0.111E-03 0.746E-04 -.138E-04
-.289E+02 -.568E+02 -.562E+02 0.301E+02 0.632E+02 0.578E+02 -.128E+01 -.667E+01 -.171E+01 -.352E-04 -.242E-03 -.741E-04
-.758E+02 0.568E+02 -.456E+02 0.809E+02 -.605E+02 0.470E+02 -.547E+01 0.397E+01 -.152E+01 -.177E-03 0.114E-03 -.944E-04
-.709E+02 0.115E+02 0.650E+02 0.762E+02 -.991E+01 -.698E+02 -.519E+01 -.159E+01 0.480E+01 -.216E-04 0.348E-04 0.660E-04
-.355E+02 0.838E+02 -.330E+02 0.375E+02 -.894E+02 0.375E+02 -.196E+01 0.546E+01 -.437E+01 -.748E-05 0.861E-04 0.130E-04
-----------------------------------------------------------------------------------------------
0.350E+02 -.561E+02 -.324E+02 -.320E-12 0.540E-12 -.256E-12 -.351E+02 0.561E+02 0.324E+02 0.189E-02 -.342E-02 -.548E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39627 10.54548 4.84105 -0.002601 -0.006526 -0.004055
7.95310 7.93930 4.11300 -0.005476 -0.013712 0.001687
4.04892 9.11841 3.36229 -0.004364 -0.002446 -0.003759
19.44494 12.78341 7.34494 0.076082 -0.003998 0.009097
16.59281 11.63482 7.44773 -0.068715 -0.138244 -0.046383
17.91439 15.51568 7.34444 0.015995 -0.009075 -0.011030
8.01141 9.80271 4.21564 0.051903 0.010545 0.034841
4.99578 10.71235 3.62735 -0.011315 0.001136 0.006343
10.75200 10.79055 5.35859 0.005556 0.022002 -0.039249
13.39320 9.48589 5.32386 0.092015 -0.002367 0.092993
11.18277 8.44322 7.22909 0.009923 -0.020417 -0.070098
18.26568 11.50831 6.65500 -0.000513 0.033929 -0.088507
19.34637 14.51195 6.67039 -0.004618 -0.012889 -0.003637
19.13832 8.44241 6.57660 0.040163 -0.009127 -0.044603
17.19156 6.41321 5.52044 -0.036577 0.018832 -0.105530
17.03191 7.33323 8.43933 -0.055795 -0.118724 -0.035907
8.38915 10.45420 2.74420 -0.011699 0.010274 -0.023390
9.20812 10.21527 5.28194 -0.102940 -0.018102 -0.023710
5.72624 11.23493 2.21349 0.012015 -0.008847 0.008624
3.93395 11.92990 4.03888 -0.002585 0.020524 -0.000232
18.12718 11.67091 5.00924 0.008746 0.011695 0.092274
18.83324 10.00212 6.99234 0.059980 -0.024400 0.027248
19.21133 14.28999 5.01440 0.017331 0.019971 0.007415
20.77261 15.34000 6.90333 0.026819 0.064086 -0.003477
11.78402 9.52347 5.97930 -0.074542 -0.045817 0.005522
10.31019 9.20108 8.50948 -0.009691 -0.013307 -0.029122
13.95794 11.12134 5.34910 0.280495 0.016601 -0.099694
17.77699 7.39922 6.84633 0.019233 0.033565 -0.013286
18.08941 7.70699 9.73452 0.550586 0.136847 0.351157
18.23484 5.15503 4.95128 -0.158298 0.156528 0.003275
6.04766 9.97340 5.71818 0.000417 0.006397 0.002255
6.63349 11.56219 5.20213 -0.002507 -0.002751 -0.003194
7.62824 10.86843 2.28487 0.014474 -0.015015 0.009834
7.79734 7.47678 5.09880 -0.007095 -0.000700 0.012543
8.90403 7.55710 3.71189 0.002351 0.000556 -0.006309
7.14951 7.60031 3.44136 0.001443 -0.004257 -0.001040
3.25337 9.24597 2.61170 0.006014 -0.007329 0.003640
3.58135 8.76658 4.29589 0.005341 0.003122 -0.010420
4.71846 8.31994 3.00833 -0.006682 -0.002359 -0.000663
5.16890 11.69524 1.56692 -0.014285 0.010830 -0.012826
3.08219 11.68221 4.42797 -0.011609 -0.015460 0.007871
11.24448 11.18878 4.01198 -0.027069 -0.001946 -0.014118
10.72289 11.96602 6.27593 0.002212 0.001176 0.015154
14.15301 8.47827 6.14163 -0.013447 0.068174 -0.068208
13.48087 9.10613 3.88673 -0.071774 -0.101267 -0.074031
10.24131 7.45906 6.62112 -0.004834 -0.007310 0.029412
12.37309 7.76095 7.81054 -0.012716 0.006320 0.007051
9.36321 9.53267 8.33995 -0.006245 -0.002930 0.000538
10.78977 9.81338 9.16464 0.016242 0.018399 0.023629
14.75074 11.36470 4.74668 -0.176914 -0.031435 0.046424
14.09484 11.55371 6.26017 -0.037705 0.077807 0.047558
19.29754 12.80391 8.43789 0.079473 0.030357 0.024892
20.46735 12.41358 7.16053 0.075628 0.050335 0.028872
18.51664 12.50106 4.65981 -0.041729 -0.022514 0.035203
16.57996 11.45604 8.53210 0.096418 0.044778 -0.000804
16.00921 10.83477 6.97329 -0.236325 -0.002505 0.062173
16.11365 12.60016 7.23323 -0.053924 0.015711 0.021479
17.89057 16.52383 6.90234 0.005040 0.000729 0.002840
17.97548 15.62696 8.43859 0.007984 0.002794 -0.005179
16.95161 15.03365 7.11711 0.008637 -0.007847 -0.003719
19.45278 15.03612 4.44284 -0.002707 -0.003119 -0.005695
20.78136 16.03673 7.57698 0.011827 0.011364 -0.005990
19.48184 8.34411 5.12207 -0.004887 -0.008674 0.039194
20.31501 8.03831 7.39823 0.001794 -0.024778 -0.002351
15.93675 5.77793 6.01339 -0.000380 -0.008940 0.005643
16.94427 7.27387 4.32628 0.010455 -0.025508 0.031845
15.91682 8.31765 8.54735 -0.018876 0.012037 -0.025697
16.52134 5.93980 8.61981 0.010471 0.045329 -0.023100
18.28576 8.68434 9.97332 -0.085382 -0.328950 -0.091819
18.90770 7.12227 9.94733 -0.372407 0.240602 -0.117193
18.97242 5.38159 4.29189 0.081052 0.009831 -0.070711
18.51888 4.40218 5.56777 0.055112 -0.139590 0.090207
-----------------------------------------------------------------------------------
total drift: -0.026524 0.005024 0.023696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4283797366 eV
energy without entropy= -383.4786823232 energy(sigma->0) = -383.44514727
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.185
5 0.673 1.513 0.017 2.204
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.267 1.908
10 0.680 0.987 0.239 1.906
11 0.679 0.981 0.235 1.895
12 0.667 0.968 0.340 1.975
13 0.672 0.960 0.318 1.950
14 0.673 0.965 0.275 1.913
15 0.679 0.980 0.236 1.895
16 0.680 0.982 0.239 1.901
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.980 0.004 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.964 2.234 0.014 3.212
27 0.970 2.223 0.014 3.208
28 0.975 2.196 0.006 3.176
29 0.961 2.234 0.014 3.208
30 0.965 2.234 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 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 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.162 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 0.151 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 0.159 0.004 0.000 0.163
70 0.158 0.004 0.000 0.162
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 724.663
User time (sec): 651.620
System time (sec): 73.043
Elapsed time (sec): 726.251
Maximum memory used (kb): 1306436.
Average memory used (kb): N/A
Minor page faults: 302763
Major page faults: 0
Voluntary context switches: 12109