iterations/neb0_image04_iter65_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 11:37:01
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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.640 0.493- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.581 0.506- 57 1.10 55 1.10 56 1.10 12 1.86
6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.348- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.612 0.575 0.450- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.726 0.447- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.442- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.566- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.520 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.563 0.144- 40 0.97 8 1.67
20 0.129 0.596 0.268- 41 0.97 8 1.67
21 0.604 0.584 0.341- 54 0.98 12 1.66
22 0.632 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.337- 61 0.97 13 1.67
24 0.694 0.769 0.463- 62 0.97 13 1.67
25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.72
27 0.460 0.556 0.345- 51 1.02 50 1.02 10 1.73
28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.653- 69 1.02 70 1.02 16 1.72
30 0.610 0.258 0.333- 72 1.02 71 1.02 15 1.73
31 0.200 0.499 0.378- 1 1.10
32 0.220 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.295 0.377 0.245- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.198- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.293- 20 0.97
42 0.372 0.561 0.264- 9 1.49
43 0.355 0.599 0.416- 9 1.49
44 0.470 0.426 0.403- 10 1.50
45 0.445 0.450 0.253- 10 1.50
46 0.339 0.373 0.439- 11 1.49
47 0.410 0.389 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.311- 27 1.02
51 0.461 0.581 0.405- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.687 0.623 0.481- 4 1.10
54 0.618 0.624 0.315- 21 0.98
55 0.559 0.576 0.579- 5 1.10
56 0.538 0.538 0.479- 5 1.10
57 0.540 0.627 0.489- 5 1.10
58 0.598 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.477- 6 1.10
61 0.651 0.751 0.298- 23 0.97
62 0.695 0.803 0.509- 24 0.97
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.49
66 0.567 0.364 0.291- 15 1.49
67 0.532 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.632 0.356 0.667- 29 1.02
71 0.634 0.269 0.288- 30 1.02
72 0.619 0.219 0.373- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.211323380 0.527564670 0.318717490
0.262923460 0.396601860 0.271693040
0.132854510 0.456404450 0.220931120
0.652397550 0.639807400 0.493184770
0.557396890 0.580514730 0.505912380
0.599312460 0.775554290 0.491801330
0.264837020 0.489783130 0.277201810
0.164489770 0.536022780 0.238456900
0.355838100 0.540348820 0.353680330
0.442949120 0.473977770 0.347878880
0.370496930 0.422233670 0.478196500
0.612484230 0.575475200 0.449586220
0.647644110 0.726076990 0.447324820
0.640662490 0.421840930 0.442422950
0.574961060 0.321331660 0.370966100
0.570102970 0.365815110 0.566441130
0.276959800 0.520100180 0.177574360
0.304274330 0.512108440 0.348038160
0.188573450 0.562570130 0.144138080
0.129071360 0.596483120 0.267546540
0.604273930 0.584042170 0.340985260
0.632418640 0.500247920 0.470445320
0.644020700 0.713928260 0.337133010
0.694475970 0.769368050 0.462624030
0.389876360 0.476196280 0.394246030
0.341395360 0.460027810 0.563621980
0.460214780 0.556389580 0.345333040
0.594651810 0.370650940 0.459770720
0.605206750 0.385117820 0.653392770
0.609610470 0.258300740 0.333146950
0.199710530 0.499455310 0.377630300
0.219521390 0.578410110 0.342404820
0.252098490 0.543063460 0.148403310
0.257434360 0.373295220 0.337167730
0.294528590 0.377284340 0.244885070
0.236185860 0.380071450 0.226489850
0.106403200 0.463066290 0.170905350
0.117161420 0.439325840 0.283314550
0.154848050 0.416004240 0.197636620
0.169855460 0.585684740 0.101326500
0.100715030 0.583001950 0.292747670
0.372358530 0.560595960 0.264327180
0.355145730 0.598586130 0.415895580
0.469805690 0.426456850 0.403216160
0.444972420 0.450499480 0.253255440
0.339209640 0.372603200 0.438705070
0.410285450 0.388578980 0.516994160
0.309746270 0.476268050 0.552343050
0.356979560 0.491032950 0.607452800
0.488632370 0.566897420 0.310558180
0.461008070 0.580725820 0.405022780
0.647420170 0.641085530 0.566008030
0.686993670 0.623206040 0.481446930
0.618146780 0.623825070 0.314961840
0.558660190 0.575505730 0.579025110
0.538114810 0.538221670 0.478831520
0.540073910 0.627096900 0.489045960
0.598455060 0.826135800 0.462683760
0.601547690 0.781339360 0.564680110
0.567036750 0.751818250 0.477284770
0.650710390 0.751499050 0.298470820
0.694701890 0.802829620 0.509315490
0.651755180 0.416832830 0.345516290
0.679543720 0.400502320 0.497367740
0.533211750 0.289266960 0.403874500
0.566780600 0.364003470 0.291311890
0.532339000 0.414148300 0.573893000
0.553499170 0.295938410 0.577667630
0.611507300 0.433855100 0.667555210
0.632312460 0.356392120 0.666779770
0.634014390 0.268686170 0.288089650
0.618549030 0.219321460 0.372923940
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)
0.21132338 0.52756467 0.31871749
0.26292346 0.39660186 0.27169304
0.13285451 0.45640445 0.22093112
0.65239755 0.63980740 0.49318477
0.55739689 0.58051473 0.50591238
0.59931246 0.77555429 0.49180133
0.26483702 0.48978313 0.27720181
0.16448977 0.53602278 0.23845690
0.35583810 0.54034882 0.35368033
0.44294912 0.47397777 0.34787888
0.37049693 0.42223367 0.47819650
0.61248423 0.57547520 0.44958622
0.64764411 0.72607699 0.44732482
0.64066249 0.42184093 0.44242295
0.57496106 0.32133166 0.37096610
0.57010297 0.36581511 0.56644113
0.27695980 0.52010018 0.17757436
0.30427433 0.51210844 0.34803816
0.18857345 0.56257013 0.14413808
0.12907136 0.59648312 0.26754654
0.60427393 0.58404217 0.34098526
0.63241864 0.50024792 0.47044532
0.64402070 0.71392826 0.33713301
0.69447597 0.76936805 0.46262403
0.38987636 0.47619628 0.39424603
0.34139536 0.46002781 0.56362198
0.46021478 0.55638958 0.34533304
0.59465181 0.37065094 0.45977072
0.60520675 0.38511782 0.65339277
0.60961047 0.25830074 0.33314695
0.19971053 0.49945531 0.37763030
0.21952139 0.57841011 0.34240482
0.25209849 0.54306346 0.14840331
0.25743436 0.37329522 0.33716773
0.29452859 0.37728434 0.24488507
0.23618586 0.38007145 0.22648985
0.10640320 0.46306629 0.17090535
0.11716142 0.43932584 0.28331455
0.15484805 0.41600424 0.19763662
0.16985546 0.58568474 0.10132650
0.10071503 0.58300195 0.29274767
0.37235853 0.56059596 0.26432718
0.35514573 0.59858613 0.41589558
0.46980569 0.42645685 0.40321616
0.44497242 0.45049948 0.25325544
0.33920964 0.37260320 0.43870507
0.41028545 0.38857898 0.51699416
0.30974627 0.47626805 0.55234305
0.35697956 0.49103295 0.60745280
0.48863237 0.56689742 0.31055818
0.46100807 0.58072582 0.40502278
0.64742017 0.64108553 0.56600803
0.68699367 0.62320604 0.48144693
0.61814678 0.62382507 0.31496184
0.55866019 0.57550573 0.57902511
0.53811481 0.53822167 0.47883152
0.54007391 0.62709690 0.48904596
0.59845506 0.82613580 0.46268376
0.60154769 0.78133936 0.56468011
0.56703675 0.75181825 0.47728477
0.65071039 0.75149905 0.29847082
0.69470189 0.80282962 0.50931549
0.65175518 0.41683283 0.34551629
0.67954372 0.40050232 0.49736774
0.53321175 0.28926696 0.40387450
0.56678060 0.36400347 0.29131189
0.53233900 0.41414830 0.57389300
0.55349917 0.29593841 0.57766763
0.61150730 0.43385510 0.66755521
0.63231246 0.35639212 0.66677977
0.63401439 0.26868617 0.28808965
0.61854903 0.21932146 0.37292394
position of ions in cartesian coordinates (Angst):
6.33970140 10.55129340 4.78076235
7.88770380 7.93203720 4.07539560
3.98563530 9.12808900 3.31396680
19.57192650 12.79614800 7.39777155
16.72190670 11.61029460 7.58868570
17.97937380 15.51108580 7.37701995
7.94511060 9.79566260 4.15802715
4.93469310 10.72045560 3.57685350
10.67514300 10.80697640 5.30520495
13.28847360 9.47955540 5.21818320
11.11490790 8.44467340 7.17294750
18.37452690 11.50950400 6.74379330
19.42932330 14.52153980 6.70987230
19.21987470 8.43681860 6.63634425
17.24883180 6.42663320 5.56449150
17.10308910 7.31630220 8.49661695
8.30879400 10.40200360 2.66361540
9.12822990 10.24216880 5.22057240
5.65720350 11.25140260 2.16207120
3.87214080 11.92966240 4.01319810
18.12821790 11.68084340 5.11477890
18.97255920 10.00495840 7.05667980
19.32062100 14.27856520 5.05699515
20.83427910 15.38736100 6.93936045
11.69629080 9.52392560 5.91369045
10.24186080 9.20055620 8.45432970
13.80644340 11.12779160 5.17999560
17.83955430 7.41301880 6.89656080
18.15620250 7.70235640 9.80089155
18.28831410 5.16601480 4.99720425
5.99131590 9.98910620 5.66445450
6.58564170 11.56820220 5.13607230
7.56295470 10.86126920 2.22604965
7.72303080 7.46590440 5.05751595
8.83585770 7.54568680 3.67327605
7.08557580 7.60142900 3.39734775
3.19209600 9.26132580 2.56358025
3.51484260 8.78651680 4.24971825
4.64544150 8.32008480 2.96454930
5.09566380 11.71369480 1.51989750
3.02145090 11.66003900 4.39121505
11.17075590 11.21191920 3.96490770
10.65437190 11.97172260 6.23843370
14.09417070 8.52913700 6.04824240
13.34917260 9.00998960 3.79883160
10.17628920 7.45206400 6.58057605
12.30856350 7.77157960 7.75491240
9.29238810 9.52536100 8.28514575
10.70938680 9.82065900 9.11179200
14.65897110 11.33794840 4.65837270
13.83024210 11.61451640 6.07534170
19.42260510 12.82171060 8.49012045
20.60981010 12.46412080 7.22170395
18.54440340 12.47650140 4.72442760
16.75980570 11.51011460 8.68537665
16.14344430 10.76443340 7.18247280
16.20221730 12.54193800 7.33568940
17.95365180 16.52271600 6.94025640
18.04643070 15.62678720 8.47020165
17.01110250 15.03636500 7.15927155
19.52131170 15.02998100 4.47706230
20.84105670 16.05659240 7.63973235
19.55265540 8.33665660 5.18274435
20.38631160 8.01004640 7.46051610
15.99635250 5.78533920 6.05811750
17.00341800 7.28006940 4.36967835
15.97017000 8.28296600 8.60839500
16.60497510 5.91876820 8.66501445
18.34521900 8.67710200 10.01332815
18.96937380 7.12784240 10.00169655
19.02043170 5.37372340 4.32134475
18.55647090 4.38642920 5.59385910
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2381
Maximum index for augmentation-charges 1421 (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) : 0.1448297E+04 (-0.4421017E+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 = 14373.81387493
-Hartree energ DENC = -19891.20897375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88408900
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01540904
eigenvalues EBANDS = -1104.05702060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.29733081 eV
energy without entropy = 1448.28192177 energy(sigma->0) = 1448.29219446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217531E+04 (-0.1140367E+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 = 14373.81387493
-Hartree energ DENC = -19891.20897375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88408900
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04617323
eigenvalues EBANDS = -2321.61891193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.76620366 eV
energy without entropy = 230.72003043 energy(sigma->0) = 230.75081259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5952832E+03 (-0.5919761E+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 = 14373.81387493
-Hartree energ DENC = -19891.20897375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88408900
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03180689
eigenvalues EBANDS = -2916.88777339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.51702413 eV
energy without entropy = -364.54883102 energy(sigma->0) = -364.52762643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6892417E+02 (-0.6867206E+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 = 14373.81387493
-Hartree energ DENC = -19891.20897375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88408900
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03659395
eigenvalues EBANDS = -2985.81673467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44119835 eV
energy without entropy = -433.47779230 energy(sigma->0) = -433.45339633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1544508E+01 (-0.1542003E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2862837 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -19891.20897375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88408900
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03725011
eigenvalues EBANDS = -2987.36189833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98570585 eV
energy without entropy = -435.02295596 energy(sigma->0) = -434.99812255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596669E+02 (-0.1489646E+02)
number of electron 184.0000049 magnetization
augmentation part 6.3861559 magnetization
Broyden mixing:
rms(total) = 0.20811E+01 rms(broyden)= 0.20803E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20320.03088802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20308821
PAW double counting = 10133.18956279 -9987.70320527
entropy T*S EENTRO = 0.03428299
eigenvalues EBANDS = -2532.76743668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01901546 eV
energy without entropy = -389.05329845 energy(sigma->0) = -389.03044312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476572E+01 (-0.1305829E+01)
number of electron 184.0000048 magnetization
augmentation part 6.0967439 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20462.48800745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40210898
PAW double counting = 15034.58630456 -14889.81579916
entropy T*S EENTRO = 0.02241354
eigenvalues EBANDS = -2394.30504447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54244347 eV
energy without entropy = -385.56485701 energy(sigma->0) = -385.54991465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1470894E+01 (-0.1939609E+00)
number of electron 184.0000047 magnetization
augmentation part 6.1902222 magnetization
Broyden mixing:
rms(total) = 0.42973E+00 rms(broyden)= 0.42967E+00
rms(prec ) = 0.44927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.2671 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20536.19700458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41205143
PAW double counting = 17266.59274810 -17122.03577126
entropy T*S EENTRO = 0.03981812
eigenvalues EBANDS = -2322.93897205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07154971 eV
energy without entropy = -384.11136783 energy(sigma->0) = -384.08482242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5485914E+00 (-0.1276512E+00)
number of electron 184.0000048 magnetization
augmentation part 6.1663326 magnetization
Broyden mixing:
rms(total) = 0.10591E+00 rms(broyden)= 0.10577E+00
rms(prec ) = 0.12586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
2.3242 1.0585 1.0585 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20619.12479047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52773635
PAW double counting = 18931.83961594 -18787.58007517
entropy T*S EENTRO = 0.02903452
eigenvalues EBANDS = -2243.27006004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52295834 eV
energy without entropy = -383.55199286 energy(sigma->0) = -383.53263652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6542880E-01 (-0.1345805E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1553309 magnetization
Broyden mixing:
rms(total) = 0.91502E-01 rms(broyden)= 0.91447E-01
rms(prec ) = 0.10794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.2934 1.1660 0.9107 0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20638.87724380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10911582
PAW double counting = 19034.93934764 -18890.66142040
entropy T*S EENTRO = 0.04101995
eigenvalues EBANDS = -2224.06392926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45752955 eV
energy without entropy = -383.49854949 energy(sigma->0) = -383.47120286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2745459E-01 (-0.1026381E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1496409 magnetization
Broyden mixing:
rms(total) = 0.64521E-01 rms(broyden)= 0.64435E-01
rms(prec ) = 0.80703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.1824 1.5957 1.0843 1.0843 0.7383 0.5700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20648.37951346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25442902
PAW double counting = 19025.05573829 -18880.73576965
entropy T*S EENTRO = 0.04380199
eigenvalues EBANDS = -2214.72434166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43007496 eV
energy without entropy = -383.47387695 energy(sigma->0) = -383.44467562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1981678E-01 (-0.5630690E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1505924 magnetization
Broyden mixing:
rms(total) = 0.79104E-01 rms(broyden)= 0.78991E-01
rms(prec ) = 0.93083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.1067 2.1067 1.0809 1.0809 0.6988 0.6988 0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20664.44928966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50950421
PAW double counting = 19006.87285819 -18862.49234635
entropy T*S EENTRO = 0.04725403
eigenvalues EBANDS = -2198.95381912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41025818 eV
energy without entropy = -383.45751221 energy(sigma->0) = -383.42600952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.9589188E-02 (-0.2051241E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1502159 magnetization
Broyden mixing:
rms(total) = 0.57242E-01 rms(broyden)= 0.56921E-01
rms(prec ) = 0.69955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.5507 2.5507 1.1094 1.1094 0.9591 0.6416 0.6416 0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20675.04995477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69226693
PAW double counting = 19000.60641746 -18856.20497795
entropy T*S EENTRO = 0.04864234
eigenvalues EBANDS = -2188.54864352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40066899 eV
energy without entropy = -383.44931133 energy(sigma->0) = -383.41688311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1583399E-01 (-0.4580819E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1476092 magnetization
Broyden mixing:
rms(total) = 0.25289E-01 rms(broyden)= 0.25088E-01
rms(prec ) = 0.34075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
2.7823 2.5773 1.1362 1.1362 1.0508 0.8645 0.6303 0.6303 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20693.61325776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00439584
PAW double counting = 19000.50255292 -18856.06406550
entropy T*S EENTRO = 0.04920542
eigenvalues EBANDS = -2170.31924645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38483501 eV
energy without entropy = -383.43404042 energy(sigma->0) = -383.40123681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3540621E-02 (-0.9317895E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1445343 magnetization
Broyden mixing:
rms(total) = 0.19663E-01 rms(broyden)= 0.19632E-01
rms(prec ) = 0.26460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
3.0869 2.5422 1.1722 1.1722 1.0211 0.8813 0.8813 0.6134 0.6134 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20703.72003640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12938731
PAW double counting = 18986.33989635 -18841.89409586
entropy T*S EENTRO = 0.05162306
eigenvalues EBANDS = -2160.35073061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38837563 eV
energy without entropy = -383.43999869 energy(sigma->0) = -383.40558332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6718171E-02 (-0.5183191E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1447615 magnetization
Broyden mixing:
rms(total) = 0.14700E-01 rms(broyden)= 0.14674E-01
rms(prec ) = 0.19417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
3.3689 2.5455 1.3131 1.3131 0.9861 0.9861 0.8179 0.8179 0.6097 0.6097
0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20711.38515499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18015994
PAW double counting = 18964.15459568 -18819.69736223
entropy T*S EENTRO = 0.05072033
eigenvalues EBANDS = -2152.75363304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39509380 eV
energy without entropy = -383.44581413 energy(sigma->0) = -383.41200058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6677628E-02 (-0.2346935E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1449314 magnetization
Broyden mixing:
rms(total) = 0.13413E-01 rms(broyden)= 0.13407E-01
rms(prec ) = 0.16663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
3.6600 2.5166 1.4612 1.4612 1.0951 1.0951 0.9470 0.8403 0.8403 0.6094
0.6094 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20717.14919854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22084086
PAW double counting = 18953.16512313 -18808.70322737
entropy T*S EENTRO = 0.05036004
eigenvalues EBANDS = -2147.04125008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40177143 eV
energy without entropy = -383.45213147 energy(sigma->0) = -383.41855811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7573891E-02 (-0.1934577E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1452884 magnetization
Broyden mixing:
rms(total) = 0.13403E-01 rms(broyden)= 0.13368E-01
rms(prec ) = 0.16278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
4.8165 2.5596 2.3033 1.1161 1.1161 1.0150 0.9440 0.9440 0.7331 0.7331
0.6239 0.6239 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20721.43226212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24841912
PAW double counting = 18952.44404091 -18807.98058174
entropy T*S EENTRO = 0.05187572
eigenvalues EBANDS = -2142.79641773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40934532 eV
energy without entropy = -383.46122104 energy(sigma->0) = -383.42663722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7184527E-02 (-0.1634099E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1440574 magnetization
Broyden mixing:
rms(total) = 0.16241E-01 rms(broyden)= 0.16188E-01
rms(prec ) = 0.18066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
4.7959 2.5010 2.2921 1.0952 1.0952 1.0798 1.0490 1.0490 0.7738 0.7738
0.6176 0.6176 0.3632 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20726.76489996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27903326
PAW double counting = 18946.72716709 -18802.26287398
entropy T*S EENTRO = 0.04970778
eigenvalues EBANDS = -2137.50024457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41652985 eV
energy without entropy = -383.46623763 energy(sigma->0) = -383.43309911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3054327E-02 (-0.4424072E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1444118 magnetization
Broyden mixing:
rms(total) = 0.70678E-02 rms(broyden)= 0.70512E-02
rms(prec ) = 0.83584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
5.1184 2.5644 2.5644 1.4098 1.4098 1.0581 1.0581 1.0370 0.7759 0.7759
0.6187 0.6187 0.3634 0.5393 0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20727.34874871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27864749
PAW double counting = 18949.95682807 -18805.49267028
entropy T*S EENTRO = 0.05048680
eigenvalues EBANDS = -2136.91970807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41958417 eV
energy without entropy = -383.47007098 energy(sigma->0) = -383.43641311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8477212E-02 (-0.6671008E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1441121 magnetization
Broyden mixing:
rms(total) = 0.33118E-02 rms(broyden)= 0.32744E-02
rms(prec ) = 0.41314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
6.5003 3.0933 2.3118 2.1309 1.1856 1.1856 1.0058 1.0058 0.9293 0.8530
0.8530 0.6181 0.6181 0.3634 0.5150 0.5150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20729.33235260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27880359
PAW double counting = 18958.07628510 -18813.61373212
entropy T*S EENTRO = 0.05106910
eigenvalues EBANDS = -2134.94371497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42806138 eV
energy without entropy = -383.47913048 energy(sigma->0) = -383.44508442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5022440E-02 (-0.3299294E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1441099 magnetization
Broyden mixing:
rms(total) = 0.56485E-02 rms(broyden)= 0.56429E-02
rms(prec ) = 0.61424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
6.5996 3.0547 2.3449 1.9899 1.1949 1.1949 1.0255 1.0255 0.9702 0.8352
0.8352 0.6169 0.6169 0.5283 0.5283 0.3633 0.4861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20730.66357372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27297155
PAW double counting = 18958.71580740 -18814.25145032
entropy T*S EENTRO = 0.05123811
eigenvalues EBANDS = -2133.61365736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43308382 eV
energy without entropy = -383.48432193 energy(sigma->0) = -383.45016319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8022993E-03 (-0.3769748E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1441660 magnetization
Broyden mixing:
rms(total) = 0.39642E-02 rms(broyden)= 0.39632E-02
rms(prec ) = 0.43459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
6.8988 3.1643 2.3519 1.6023 1.6023 1.0919 1.0919 1.1517 1.0203 1.0203
0.9317 0.8674 0.8674 0.6189 0.6189 0.3634 0.5485 0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20730.76001922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27151519
PAW double counting = 18958.07345676 -18813.60868853
entropy T*S EENTRO = 0.05105579
eigenvalues EBANDS = -2133.51678663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43388612 eV
energy without entropy = -383.48494191 energy(sigma->0) = -383.45090472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2421201E-02 (-0.1610622E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1441132 magnetization
Broyden mixing:
rms(total) = 0.16938E-02 rms(broyden)= 0.16785E-02
rms(prec ) = 0.19880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
7.4646 3.7747 2.1525 2.1415 2.1415 1.2728 1.2083 1.2083 0.9836 0.9836
0.8684 0.8684 0.7936 0.7936 0.6190 0.6190 0.3634 0.5525 0.5525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.01321922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26762979
PAW double counting = 18959.02074010 -18814.55594110
entropy T*S EENTRO = 0.05088244
eigenvalues EBANDS = -2133.26197986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43630732 eV
energy without entropy = -383.48718977 energy(sigma->0) = -383.45326814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1767168E-02 (-0.1149844E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1440528 magnetization
Broyden mixing:
rms(total) = 0.20710E-02 rms(broyden)= 0.20660E-02
rms(prec ) = 0.22592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
7.7158 3.9889 2.4114 2.4114 1.6009 1.6009 1.1129 1.1129 0.9653 0.9653
0.8006 0.8006 0.6188 0.6188 0.9319 0.8690 0.7577 0.3634 0.5525 0.5525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.19501799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26330634
PAW double counting = 18959.50335094 -18815.03840511
entropy T*S EENTRO = 0.05078845
eigenvalues EBANDS = -2133.07767764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43807449 eV
energy without entropy = -383.48886294 energy(sigma->0) = -383.45500398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3738434E-03 (-0.3254515E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1441348 magnetization
Broyden mixing:
rms(total) = 0.18179E-02 rms(broyden)= 0.18131E-02
rms(prec ) = 0.19746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
7.7361 3.9423 2.3975 2.3975 1.6214 1.6214 0.9774 0.9774 1.0533 1.0533
1.0389 1.0389 0.8650 0.8650 0.6186 0.6186 0.3634 0.6972 0.6886 0.5491
0.5491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.24460460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26289851
PAW double counting = 18959.04839885 -18814.58330000
entropy T*S EENTRO = 0.05089108
eigenvalues EBANDS = -2133.02831270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43844834 eV
energy without entropy = -383.48933942 energy(sigma->0) = -383.45541203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1918615E-03 (-0.8862651E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1441039 magnetization
Broyden mixing:
rms(total) = 0.13354E-02 rms(broyden)= 0.13351E-02
rms(prec ) = 0.14762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
7.8314 4.2617 2.4853 2.4853 1.4068 1.4068 1.5953 1.5953 0.9705 0.9705
0.9711 0.9711 1.0455 0.9723 0.7996 0.7996 0.6186 0.6186 0.3634 0.6340
0.5501 0.5501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.27397515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26294763
PAW double counting = 18958.09145330 -18813.62637602
entropy T*S EENTRO = 0.05091033
eigenvalues EBANDS = -2132.99918081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43864020 eV
energy without entropy = -383.48955053 energy(sigma->0) = -383.45561031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3595625E-03 (-0.1438747E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1440717 magnetization
Broyden mixing:
rms(total) = 0.76717E-03 rms(broyden)= 0.76455E-03
rms(prec ) = 0.83115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
8.1397 4.7900 2.5400 2.5400 1.8515 1.8515 1.4513 1.4513 1.1970 1.0799
1.0799 0.9039 0.9039 0.8546 0.8546 0.6186 0.6186 0.8564 0.3634 0.6870
0.6870 0.5510 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.29649458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26205975
PAW double counting = 18957.30022488 -18812.83515916
entropy T*S EENTRO = 0.05085805
eigenvalues EBANDS = -2132.97606922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43899976 eV
energy without entropy = -383.48985781 energy(sigma->0) = -383.45595244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2053057E-03 (-0.9775505E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1440746 magnetization
Broyden mixing:
rms(total) = 0.71162E-03 rms(broyden)= 0.70997E-03
rms(prec ) = 0.77796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
8.2652 5.2106 2.5717 2.5717 2.1290 2.1290 1.3391 1.0724 1.0724 1.1235
1.1235 1.1044 1.1044 0.8000 0.8000 0.9346 0.8520 0.8520 0.6186 0.6186
0.3634 0.6594 0.5510 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.32000590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26184908
PAW double counting = 18957.18507517 -18812.71998392
entropy T*S EENTRO = 0.05087492
eigenvalues EBANDS = -2132.95259494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43920507 eV
energy without entropy = -383.49007999 energy(sigma->0) = -383.45616337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8143914E-04 (-0.4276312E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1440770 magnetization
Broyden mixing:
rms(total) = 0.55793E-03 rms(broyden)= 0.55757E-03
rms(prec ) = 0.59082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6052
8.4587 5.4275 2.7340 2.5726 1.7811 1.7811 1.4854 1.4854 1.5816 1.1837
0.9490 0.9490 1.0423 1.0423 0.8225 0.8225 0.9004 0.9004 0.6186 0.6186
0.8110 0.3634 0.6974 0.5508 0.5508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.33792557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26207301
PAW double counting = 18957.38337999 -18812.91835297
entropy T*S EENTRO = 0.05090013
eigenvalues EBANDS = -2132.93494162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43928650 eV
energy without entropy = -383.49018664 energy(sigma->0) = -383.45625322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3795990E-04 (-0.1731316E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1440643 magnetization
Broyden mixing:
rms(total) = 0.31415E-03 rms(broyden)= 0.31396E-03
rms(prec ) = 0.34245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
8.5137 5.5844 2.8748 2.5050 2.3286 2.3286 1.5899 1.5899 1.1330 1.1330
1.1562 1.1562 0.9488 0.9488 1.0580 0.8118 0.8118 0.6186 0.6186 0.8613
0.8613 0.8249 0.3634 0.6873 0.5509 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.34515170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26217699
PAW double counting = 18957.74665242 -18813.28167206
entropy T*S EENTRO = 0.05088287
eigenvalues EBANDS = -2132.92779351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43932446 eV
energy without entropy = -383.49020733 energy(sigma->0) = -383.45628542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4578034E-04 (-0.3078226E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1440651 magnetization
Broyden mixing:
rms(total) = 0.34259E-03 rms(broyden)= 0.34097E-03
rms(prec ) = 0.37413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
8.6142 6.0079 3.1103 2.4855 2.2141 2.2141 2.2727 1.6575 1.2449 1.2449
1.1713 1.1713 0.9420 0.9420 0.8207 0.8207 0.6186 0.6186 0.9747 0.9747
0.8343 0.8343 0.3634 0.8244 0.5509 0.5509 0.6696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.34891008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26221656
PAW double counting = 18958.21888879 -18813.75394037
entropy T*S EENTRO = 0.05087981
eigenvalues EBANDS = -2132.92408546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43937024 eV
energy without entropy = -383.49025005 energy(sigma->0) = -383.45633018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2739196E-04 (-0.1318380E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1440620 magnetization
Broyden mixing:
rms(total) = 0.23143E-03 rms(broyden)= 0.23137E-03
rms(prec ) = 0.24522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
8.6831 6.0290 3.3378 2.5175 2.2249 2.2249 2.2093 1.6133 1.3547 1.3547
1.1531 1.1531 0.9322 0.9322 0.9993 0.9993 0.8186 0.8186 0.6186 0.6186
0.8307 0.8307 0.3634 0.8077 0.8077 0.5509 0.5509 0.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.35460305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26217211
PAW double counting = 18958.11645869 -18813.65152356
entropy T*S EENTRO = 0.05087686
eigenvalues EBANDS = -2132.91835923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43939764 eV
energy without entropy = -383.49027450 energy(sigma->0) = -383.45635659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5161170E-05 (-0.4466282E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1440620 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14373.81387493
-Hartree energ DENC = -20731.35576956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26210295
PAW double counting = 18957.92382721 -18813.45886217
entropy T*S EENTRO = 0.05087480
eigenvalues EBANDS = -2132.91715656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43940280 eV
energy without entropy = -383.49027759 energy(sigma->0) = -383.45636106
--------------------------------------------------------------------------------------------------------
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 -57.5435 2 -57.4026 3 -57.9505 4 -57.6738 5 -57.5232
6 -58.0425 7 -93.0310 8 -93.4847 9 -93.0256 10 -92.7596
11 -92.7823 12 -93.1654 13 -93.5975 14 -93.1356 15 -92.8547
16 -92.8034 17 -79.3565 18 -79.6875 19 -80.4132 20 -80.2165
21 -79.5756 22 -79.8175 23 -80.4961 24 -80.2922 25 -71.9807
26 -72.2405 27 -72.2049 28 -71.9579 29 -72.1719 30 -72.3624
31 -41.6816 32 -41.5815 33 -43.4227 34 -41.2025 35 -41.1644
36 -41.2578 37 -41.7578 38 -41.7888 39 -41.7183 40 -44.7385
41 -44.6636 42 -39.7188 43 -39.7706 44 -39.6674 45 -39.7541
46 -39.7221 47 -39.8172 48 -42.9278 49 -42.9484 50 -42.8246
51 -42.9123 52 -41.8143 53 -41.7022 54 -43.6318 55 -41.3617
56 -41.2933 57 -41.4530 58 -41.8158 59 -41.8592 60 -41.7937
61 -44.8205 62 -44.7401 63 -39.9146 64 -39.8291 65 -39.8638
66 -39.8553 67 -39.7299 68 -39.8081 69 -42.9429 70 -42.9444
71 -43.0542 72 -43.0753
E-fermi : -5.2065 XC(G=0): -1.0331 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0620 2.00000
2 -24.9837 2.00000
3 -24.5149 2.00000
4 -24.4325 2.00000
5 -24.1890 2.00000
6 -24.0468 2.00000
7 -23.6836 2.00000
8 -23.5261 2.00000
9 -20.5594 2.00000
10 -20.5251 2.00000
11 -20.3548 2.00000
12 -20.3389 2.00000
13 -19.5474 2.00000
14 -19.5280 2.00000
15 -17.3062 2.00000
16 -17.2138 2.00000
17 -16.8259 2.00000
18 -16.6876 2.00000
19 -16.3976 2.00000
20 -16.2633 2.00000
21 -13.7198 2.00000
22 -13.5728 2.00000
23 -13.3886 2.00000
24 -13.2048 2.00000
25 -12.8203 2.00000
26 -12.7662 2.00000
27 -12.5514 2.00000
28 -12.4764 2.00000
29 -12.3023 2.00000
30 -12.1037 2.00000
31 -11.7523 2.00000
32 -11.5975 2.00000
33 -11.4692 2.00000
34 -11.3446 2.00000
35 -11.3225 2.00000
36 -11.2395 2.00000
37 -10.5589 2.00000
38 -10.5337 2.00000
39 -10.2736 2.00000
40 -10.1674 2.00000
41 -10.0132 2.00000
42 -9.9200 2.00000
43 -9.8492 2.00000
44 -9.7697 2.00000
45 -9.6687 2.00000
46 -9.6312 2.00000
47 -9.5439 2.00000
48 -9.4999 2.00000
49 -9.4043 2.00000
50 -9.3307 2.00000
51 -9.2921 2.00000
52 -9.1984 2.00000
53 -9.1178 2.00000
54 -9.0670 2.00000
55 -9.0611 2.00000
56 -8.9297 2.00000
57 -8.7971 2.00000
58 -8.6959 2.00000
59 -8.6340 2.00000
60 -8.6324 2.00000
61 -8.5094 2.00000
62 -8.4412 2.00000
63 -8.2286 2.00000
64 -8.1988 2.00000
65 -8.1002 2.00000
66 -8.0491 2.00000
67 -7.9124 2.00000
68 -7.8943 2.00000
69 -7.8615 2.00000
70 -7.7817 2.00000
71 -7.5492 2.00000
72 -7.5033 2.00000
73 -7.4718 2.00000
74 -7.3480 2.00000
75 -7.2129 2.00000
76 -7.1363 2.00000
77 -7.1089 2.00000
78 -7.0041 2.00000
79 -6.9007 2.00000
80 -6.8247 2.00000
81 -6.7935 2.00000
82 -6.7084 2.00000
83 -6.6716 2.00000
84 -6.5455 2.00000
85 -6.1113 2.00000
86 -6.0395 2.00000
87 -5.9220 2.00001
88 -5.8602 2.00004
89 -5.4382 2.06943
90 -5.4113 2.05485
91 -5.3665 1.97995
92 -5.3399 1.89573
93 -0.8361 -0.00000
94 -0.7519 -0.00000
95 -0.3833 -0.00000
96 -0.3266 -0.00000
97 -0.2044 -0.00000
98 -0.1167 -0.00000
99 -0.0440 -0.00000
100 -0.0262 -0.00000
101 0.1561 0.00000
102 0.2440 0.00000
103 0.2681 0.00000
104 0.3301 0.00000
105 0.3885 0.00000
106 0.3974 0.00000
107 0.5197 0.00000
108 0.5277 0.00000
109 0.5465 0.00000
110 0.6087 0.00000
111 0.6269 0.00000
112 0.6712 0.00000
113 0.6821 0.00000
114 0.7014 0.00000
115 0.7505 0.00000
116 0.7827 0.00000
117 0.8019 0.00000
118 0.8221 0.00000
119 0.8443 0.00000
120 0.8607 0.00000
121 0.9023 0.00000
122 0.9203 0.00000
123 0.9460 0.00000
124 1.0470 0.00000
125 1.0717 0.00000
126 1.0754 0.00000
127 1.0874 0.00000
128 1.1133 0.00000
129 1.1539 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.995 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.644 0.003
0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.281 -3.089 0.100 0.199 -0.033 0.015 0.031 -0.006
-3.089 1.339 -0.076 -0.158 0.033 -0.008 -0.017 0.003
0.100 -0.076 1.591 0.000 -0.007 0.137 -0.003 0.005
0.199 -0.158 0.000 1.588 0.003 -0.003 0.131 -0.002
-0.033 0.033 -0.007 0.003 1.608 0.005 -0.002 0.125
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 0.003 0.005 -0.002 0.125 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 4919.38710 4001.68042 5452.73362 623.55816 -457.54772 1296.36025
Hartree 6907.12753 6124.91937 7699.32618 538.50958 -392.54775 1264.86926
E(xc) -723.88251 -724.17117 -724.02536 0.20541 -0.28991 -0.16876
Local -13815.49139-12115.44394-15122.45465 -1157.52512 830.34581 -2566.35550
n-local -65.42860 -62.29886 -64.10880 -0.31560 0.38262 -1.46241
augment 10.90307 10.17986 9.99839 -0.28336 1.40111 0.00259
Kinetic 2745.52503 2741.49534 2724.26066 -3.79919 17.92280 7.12213
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0970284 -10.8762330 -11.5072199 0.3498726 -0.3330371 0.3675582
in kB -1.6194503 -1.9361838 -2.0485119 0.0622842 -0.0592872 0.0654326
external PRESSURE = -1.8680486 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
-----------------------------------------------------------------------------------------------
0.981E+02 -.320E+02 -.106E+03 -.970E+02 0.306E+02 0.102E+03 -.115E+01 0.138E+01 0.331E+01 -.190E-03 0.242E-04 0.129E-03
0.572E+02 0.184E+03 0.245E+02 -.568E+02 -.181E+03 -.242E+02 -.367E+00 -.304E+01 -.371E+00 -.661E-04 -.258E-03 -.108E-03
0.154E+03 0.112E+03 0.254E+02 -.152E+03 -.110E+03 -.251E+02 -.177E+01 -.253E+01 -.211E+00 -.169E-03 -.379E-04 -.250E-04
-.137E+03 -.288E+02 -.993E+02 0.135E+03 0.289E+02 0.966E+02 0.231E+01 -.105E+00 0.269E+01 0.421E-04 -.861E-04 0.107E-03
0.762E+02 -.588E+02 -.105E+03 -.733E+02 0.585E+02 0.104E+03 -.292E+01 0.181E-01 0.102E+01 0.137E-03 -.407E-04 0.279E-03
0.549E+02 -.148E+03 -.603E+02 -.527E+02 0.146E+03 0.590E+02 -.212E+01 0.177E+01 0.133E+01 0.243E-06 0.106E-04 0.179E-03
0.823E+02 0.556E+02 -.132E+01 -.846E+02 -.574E+02 -.462E-01 0.236E+01 0.174E+01 0.136E+01 -.179E-03 -.909E-04 -.198E-03
0.116E+03 0.225E+02 -.192E+02 -.116E+03 -.253E+02 0.211E+02 0.677E-01 0.285E+01 -.182E+01 -.264E-03 0.119E-03 0.359E-04
-.207E+02 -.161E+03 0.219E+02 0.222E+02 0.163E+03 -.234E+02 -.157E+01 -.224E+01 0.154E+01 -.141E-03 0.532E-03 -.213E-03
-.567E+02 0.101E+03 0.776E+02 0.582E+02 -.102E+03 -.777E+02 -.147E+01 0.212E+00 0.232E+00 0.678E-03 -.272E-03 -.251E-03
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-.464E+02 -.499E+02 -.482E+02 0.441E+02 0.528E+02 0.493E+02 0.222E+01 -.295E+01 -.108E+01 0.127E-03 -.258E-04 0.879E-04
-.385E+02 -.887E+02 -.541E+02 0.369E+02 0.883E+02 0.567E+02 0.166E+01 0.422E+00 -.249E+01 0.194E-03 0.550E-04 0.197E-04
-.205E+03 0.104E+03 0.511E+02 0.207E+03 -.106E+03 -.526E+02 -.216E+01 0.211E+01 0.151E+01 0.214E-03 -.342E-03 0.137E-03
0.520E+02 0.985E+02 0.875E+02 -.540E+02 -.989E+02 -.893E+02 0.203E+01 0.465E+00 0.181E+01 0.179E-03 -.193E-03 -.282E-04
0.741E+02 0.113E+03 -.991E+02 -.756E+02 -.113E+03 0.101E+03 0.144E+01 0.162E+00 -.207E+01 0.723E-03 0.525E-04 0.924E-03
-.835E+02 -.509E+02 0.267E+03 0.119E+03 0.447E+02 -.279E+03 -.350E+02 0.616E+01 0.119E+02 -.250E-04 -.335E-04 -.377E-03
0.772E+02 -.628E+02 -.104E+03 -.845E+02 0.610E+02 0.122E+03 0.727E+01 0.188E+01 -.175E+02 -.293E-03 0.140E-03 -.147E-03
0.650E+02 -.115E+03 0.243E+03 -.310E+02 0.107E+03 -.241E+03 -.340E+02 0.854E+01 -.140E+01 -.857E-04 -.203E-04 -.269E-03
0.234E+03 -.228E+03 -.561E+02 -.218E+03 0.262E+03 0.488E+02 -.158E+02 -.338E+02 0.731E+01 -.163E-03 0.195E-03 0.165E-03
-.734E+01 0.143E+02 0.282E+03 -.132E+02 -.413E+02 -.298E+03 0.206E+02 0.269E+02 0.156E+02 0.336E-03 -.705E-04 -.196E-03
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-.896E+02 -.110E+03 0.253E+03 0.810E+02 0.767E+02 -.258E+03 0.867E+01 0.337E+02 0.532E+01 0.141E-03 -.193E-03 -.280E-03
-.305E+03 -.179E+03 -.237E+02 0.331E+03 0.167E+03 -.106E+01 -.261E+02 0.120E+02 0.247E+02 0.218E-03 -.137E-03 -.381E-04
-.603E+01 0.549E+02 -.132E+02 0.557E+01 -.564E+02 0.142E+02 0.418E+00 0.150E+01 -.102E+01 0.159E-03 -.175E-03 -.147E-03
0.949E+02 0.417E+02 -.203E+03 -.936E+02 -.571E+02 0.207E+03 -.134E+01 0.154E+02 -.335E+01 -.492E-04 0.134E-03 0.312E-03
-.273E+01 -.131E+03 0.860E+02 -.127E+02 0.133E+03 -.959E+02 0.157E+02 -.187E+01 0.991E+01 0.639E-03 0.195E-03 -.400E-04
-.374E+02 0.125E+03 0.219E+01 0.361E+02 -.125E+03 -.194E+01 0.123E+01 0.292E+00 -.276E+00 0.331E-03 -.325E-03 0.437E-03
-.669E+02 0.798E+02 -.211E+03 0.535E+02 -.853E+02 0.217E+03 0.133E+02 0.539E+01 -.618E+01 -.152E-03 -.169E-03 0.323E-03
-.728E+02 0.181E+03 0.993E+02 0.594E+02 -.181E+03 -.105E+03 0.135E+02 0.348E+00 0.527E+01 0.109E-03 0.130E-03 0.185E-03
0.439E+02 0.271E+02 -.723E+02 -.455E+02 -.298E+02 0.765E+02 0.162E+01 0.264E+01 -.424E+01 -.592E-04 -.927E-05 0.737E-04
0.861E+01 -.742E+02 -.421E+02 -.743E+01 0.791E+02 0.438E+02 -.118E+01 -.484E+01 -.175E+01 -.385E-04 0.446E-04 0.466E-04
0.444E+02 -.508E+02 0.760E+02 -.505E+02 0.546E+02 -.798E+02 0.602E+01 -.382E+01 0.378E+01 0.475E-05 -.207E-06 -.634E-04
0.269E+02 0.633E+02 -.496E+02 -.277E+02 -.656E+02 0.545E+02 0.770E+00 0.233E+01 -.481E+01 -.211E-04 -.664E-04 0.121E-04
-.361E+02 0.605E+02 0.334E+02 0.408E+02 -.624E+02 -.353E+02 -.465E+01 0.193E+01 0.198E+01 0.191E-04 -.781E-04 -.487E-04
0.496E+02 0.582E+02 0.412E+02 -.534E+02 -.598E+02 -.445E+02 0.385E+01 0.166E+01 0.330E+01 -.126E-04 -.589E-04 -.433E-04
0.718E+02 0.139E+02 0.470E+02 -.757E+02 -.133E+02 -.507E+02 0.388E+01 -.599E+00 0.368E+01 0.380E-06 -.807E-05 0.108E-04
0.569E+02 0.401E+02 -.477E+02 -.592E+02 -.418E+02 0.522E+02 0.229E+01 0.172E+01 -.451E+01 -.245E-04 0.999E-05 -.189E-05
0.350E+01 0.681E+02 0.274E+02 -.291E+00 -.721E+02 -.291E+02 -.320E+01 0.399E+01 0.173E+01 -.390E-04 0.605E-05 -.121E-04
0.650E+02 -.606E+02 0.925E+02 -.696E+02 0.646E+02 -.981E+02 0.463E+01 -.401E+01 0.561E+01 -.125E-04 -.173E-05 -.466E-04
0.113E+03 0.239E+01 -.442E+02 -.121E+03 -.444E+01 0.475E+02 0.735E+01 0.206E+01 -.326E+01 0.942E-04 0.506E-04 -.157E-04
-.105E+02 -.352E+02 0.490E+02 0.116E+02 0.362E+02 -.519E+02 -.108E+01 -.896E+00 0.288E+01 0.643E-05 0.606E-04 -.994E-04
0.842E+01 -.626E+02 -.283E+02 -.846E+01 0.650E+02 0.303E+02 0.435E-01 -.241E+01 -.192E+01 -.121E-04 0.106E-03 0.303E-04
-.144E+02 0.380E+02 -.932E+01 0.161E+02 -.400E+02 0.110E+02 -.164E+01 0.192E+01 -.168E+01 0.138E-03 -.992E-04 0.267E-04
-.668E+01 0.265E+02 0.552E+02 0.675E+01 -.275E+02 -.581E+02 -.126E+00 0.968E+00 0.291E+01 0.818E-04 -.688E-04 -.102E-03
0.261E+02 0.601E+02 -.214E+01 -.281E+02 -.622E+02 0.906E+00 0.194E+01 0.208E+01 0.123E+01 -.164E-04 -.135E-03 -.244E-04
-.172E+02 0.433E+02 -.318E+02 0.197E+02 -.447E+02 0.330E+02 -.249E+01 0.144E+01 -.123E+01 0.109E-03 -.105E-03 0.517E-04
0.861E+02 -.187E+02 -.260E+02 -.929E+02 0.209E+02 0.249E+02 0.674E+01 -.221E+01 0.115E+01 -.196E-03 0.667E-04 0.326E-04
-.179E+02 -.441E+02 -.785E+02 0.213E+02 0.484E+02 0.832E+02 -.329E+01 -.430E+01 -.472E+01 0.901E-04 0.126E-03 0.170E-03
-.519E+02 -.321E+02 0.584E+02 0.577E+02 0.337E+02 -.622E+02 -.588E+01 -.152E+01 0.371E+01 0.158E-03 0.401E-04 -.848E-04
0.401E+01 -.605E+02 -.586E+02 -.389E+01 0.640E+02 0.648E+02 -.688E-01 -.348E+01 -.622E+01 0.887E-04 0.920E-04 0.106E-03
-.211E+02 -.109E+02 -.854E+02 0.205E+02 0.110E+02 0.907E+02 0.682E+00 -.789E-01 -.523E+01 -.534E-05 -.215E-04 0.621E-04
-.947E+02 0.147E+02 -.729E+01 0.997E+02 -.163E+02 0.647E+01 -.499E+01 0.162E+01 0.801E+00 0.128E-04 -.313E-04 0.262E-05
-.385E+02 -.599E+02 0.790E+02 0.419E+02 0.664E+02 -.824E+02 -.335E+01 -.652E+01 0.341E+01 0.704E-04 0.501E-04 -.768E-04
0.111E+02 -.889E+01 -.831E+02 -.109E+02 0.837E+01 0.883E+02 -.128E+00 0.502E+00 -.533E+01 0.308E-04 -.355E-04 0.141E-03
0.415E+02 0.291E+02 -.110E+00 -.445E+02 -.332E+02 -.174E+01 0.282E+01 0.414E+01 0.197E+01 0.261E-04 -.768E-04 0.439E-04
0.442E+02 -.624E+02 -.773E+01 -.469E+02 0.671E+02 0.649E+01 0.259E+01 -.457E+01 0.124E+01 -.345E-06 0.500E-04 0.433E-04
0.115E+02 -.818E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.185E+00 -.492E+01 0.210E+01 0.301E-05 -.827E-04 0.615E-04
0.415E+01 -.358E+02 -.732E+02 -.389E+01 0.363E+02 0.786E+02 -.251E+00 -.586E+00 -.532E+01 -.111E-07 -.135E-04 0.671E-05
0.623E+02 -.148E+02 -.208E+00 -.670E+02 0.125E+02 -.871E+00 0.478E+01 0.228E+01 0.106E+01 0.602E-04 0.218E-04 0.475E-04
-.321E+02 -.886E+02 0.879E+02 0.338E+02 0.949E+02 -.931E+02 -.172E+01 -.630E+01 0.514E+01 0.533E-05 -.724E-04 -.204E-04
-.367E+02 -.880E+02 -.739E+02 0.370E+02 0.939E+02 0.799E+02 -.304E+00 -.580E+01 -.595E+01 0.649E-05 -.154E-03 -.108E-03
-.464E+02 0.149E+02 0.516E+02 0.471E+02 -.151E+02 -.546E+02 -.696E+00 0.155E+00 0.299E+01 0.314E-04 -.451E-04 -.987E-06
-.712E+02 0.266E+02 -.192E+02 0.737E+02 -.276E+02 0.209E+02 -.242E+01 0.868E+00 -.172E+01 -.373E-04 -.539E-04 0.493E-04
0.368E+02 0.441E+02 -.297E-01 -.394E+02 -.454E+02 0.102E+01 0.263E+01 0.135E+01 -.980E+00 0.669E-04 -.208E-04 0.108E-04
0.631E+01 0.120E+01 0.525E+02 -.685E+01 0.604E+00 -.550E+02 0.543E+00 -.178E+01 0.250E+01 0.570E-04 -.421E-04 0.211E-04
0.367E+02 -.200E+01 -.281E+02 -.391E+02 0.397E+01 0.283E+02 0.235E+01 -.197E+01 -.240E+00 0.158E-03 -.531E-04 0.114E-03
0.174E+02 0.577E+02 -.248E+02 -.185E+02 -.605E+02 0.251E+02 0.107E+01 0.287E+01 -.376E+00 0.125E-03 0.807E-04 0.392E-04
-.280E+02 -.579E+02 -.547E+02 0.293E+02 0.649E+02 0.563E+02 -.127E+01 -.693E+01 -.160E+01 -.964E-04 -.521E-03 -.981E-04
-.763E+02 0.571E+02 -.452E+02 0.821E+02 -.612E+02 0.467E+02 -.572E+01 0.412E+01 -.151E+01 -.428E-03 0.293E-03 -.128E-03
-.697E+02 0.124E+02 0.655E+02 0.748E+02 -.110E+02 -.704E+02 -.510E+01 -.144E+01 0.485E+01 -.184E-04 0.297E-04 0.790E-04
-.337E+02 0.845E+02 -.314E+02 0.355E+02 -.901E+02 0.356E+02 -.182E+01 0.555E+01 -.416E+01 -.197E-05 0.102E-03 0.675E-05
-----------------------------------------------------------------------------------------------
0.341E+02 -.544E+02 -.330E+02 -.711E-14 -.199E-12 0.220E-12 -.341E+02 0.544E+02 0.330E+02 0.307E-02 -.262E-02 0.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33970 10.55129 4.78076 -0.050531 0.007503 0.019970
7.88770 7.93204 4.07540 -0.024578 -0.016961 -0.006253
3.98564 9.12809 3.31397 -0.008552 0.006068 0.010939
19.57193 12.79615 7.39777 -0.024092 0.041590 -0.015588
16.72191 11.61029 7.58869 -0.043010 -0.189983 0.023198
17.97937 15.51109 7.37702 0.025673 0.023584 -0.014901
7.94511 9.79566 4.15803 -0.012723 -0.021725 -0.014006
4.93469 10.72046 3.57685 -0.005439 -0.012268 0.014113
10.67514 10.80698 5.30520 -0.053473 -0.058196 -0.023378
13.28847 9.47956 5.21818 0.064247 -0.096726 0.062113
11.11491 8.44467 7.17295 -0.002926 0.030608 -0.025994
18.37453 11.50950 6.74379 -0.040314 -0.068593 -0.000557
19.42932 14.52154 6.70987 -0.002348 -0.024675 0.020162
19.21987 8.43682 6.63634 0.036705 -0.046876 -0.005734
17.24883 6.42663 5.56449 0.031290 0.016500 0.044758
17.10309 7.31630 8.49662 -0.003096 0.015737 0.000945
8.30879 10.40200 2.66362 0.037172 0.034908 0.017555
9.12823 10.24217 5.22057 -0.017705 -0.004372 0.017691
5.65720 11.25140 2.16207 -0.009755 0.010493 0.005430
3.87214 11.92966 4.01320 -0.023839 -0.002299 -0.018010
18.12822 11.68084 5.11478 0.080936 -0.010311 -0.027527
18.97256 10.00496 7.05668 0.009490 0.081529 -0.000401
19.32062 14.27857 5.05700 -0.013384 -0.003293 -0.010715
20.83428 15.38736 6.93936 0.010094 0.041486 -0.012508
11.69629 9.52393 5.91369 -0.044099 -0.002147 -0.022272
10.24186 9.20056 8.45433 -0.031630 0.037655 -0.000292
13.80644 11.12779 5.18000 0.280377 0.027710 0.035750
17.83955 7.41302 6.89656 -0.024273 -0.020313 -0.024992
18.15620 7.70236 9.80089 -0.067328 -0.038799 -0.041776
18.28831 5.16601 4.99720 0.017522 0.013754 -0.004228
5.99132 9.98911 5.66445 0.001587 0.001248 -0.001256
6.58564 11.56820 5.13607 -0.002482 -0.007021 -0.010798
7.56295 10.86127 2.22605 -0.027954 -0.006874 -0.022613
7.72303 7.46590 5.05752 0.002145 0.011576 0.023190
8.83586 7.54569 3.67328 0.023326 -0.006861 0.000083
7.08558 7.60143 3.39735 0.000717 -0.014093 0.005310
3.19210 9.26133 2.56358 -0.024543 -0.017909 -0.015599
3.51484 8.78652 4.24972 -0.004749 -0.003395 -0.009437
4.64544 8.32008 2.96455 0.009582 0.008395 -0.005576
5.09566 11.71369 1.51990 -0.000003 0.000984 -0.000467
3.02145 11.66004 4.39122 -0.010723 0.012464 0.000113
11.17076 11.21192 3.96491 -0.046253 0.013698 -0.045844
10.65437 11.97172 6.23843 0.006640 -0.006430 0.000036
14.09417 8.52914 6.04824 0.026649 -0.031008 0.009358
13.34917 9.00999 3.79883 -0.062922 0.006079 0.015660
10.17629 7.45206 6.58058 -0.028220 -0.033717 -0.000955
12.30856 7.77158 7.75491 0.017339 0.005774 -0.003326
9.29239 9.52536 8.28515 -0.021007 -0.021188 -0.014459
10.70939 9.82066 9.11179 0.046068 -0.014777 -0.003950
14.65897 11.33795 4.65837 -0.045710 0.089005 -0.042095
13.83024 11.61452 6.07534 0.052368 0.042856 0.021944
19.42261 12.82171 8.49012 0.086990 0.054253 0.050031
20.60981 12.46412 7.22170 -0.024814 -0.015017 -0.011999
18.54440 12.47650 4.72443 -0.007953 0.023066 0.025450
16.75981 11.51011 8.68538 0.034642 -0.011276 -0.098420
16.14344 10.76443 7.18247 -0.181447 0.074249 0.115871
16.20222 12.54194 7.33569 -0.096110 0.085814 -0.000391
17.95365 16.52272 6.94026 0.018567 -0.031761 -0.010841
18.04643 15.62679 8.47020 0.010030 -0.011233 0.018709
17.01110 15.03636 7.15927 0.030056 -0.047035 -0.022048
19.52131 15.02998 4.47706 0.002170 0.009857 0.000623
20.84106 16.05659 7.63973 0.007811 0.027780 0.012123
19.55266 8.33666 5.18274 0.023819 -0.014978 -0.013088
20.38631 8.01005 7.46052 0.009213 -0.058005 -0.015172
15.99635 5.78534 6.05812 0.005454 0.020220 0.011696
17.00342 7.28007 4.36968 0.002682 0.026945 -0.000731
15.97017 8.28297 8.60839 0.006048 -0.004608 -0.022769
16.60498 5.91877 8.66501 0.031550 0.012007 -0.006151
18.34522 8.67710 10.01333 0.022315 0.057345 0.030575
18.96937 7.12784 10.00170 0.055241 -0.021954 0.012953
19.02043 5.37372 4.32134 -0.024091 0.003191 0.021445
18.55647 4.38643 5.59386 -0.014443 0.020748 -0.000682
-----------------------------------------------------------------------------------
total drift: 0.003975 -0.023388 0.003217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4394027981 eV
energy without entropy= -383.4902775938 energy(sigma->0) = -383.45636106
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.673 1.509 0.017 2.199
6 0.671 1.502 0.017 2.190
7 0.667 0.963 0.335 1.965
8 0.673 0.960 0.319 1.951
9 0.678 0.963 0.268 1.909
10 0.681 0.988 0.239 1.908
11 0.679 0.982 0.235 1.896
12 0.667 0.965 0.337 1.969
13 0.672 0.958 0.318 1.947
14 0.673 0.965 0.275 1.914
15 0.678 0.978 0.234 1.891
16 0.679 0.978 0.236 1.893
17 1.243 2.951 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.943 0.010 4.199
21 1.243 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
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 0.971 2.224 0.015 3.209
28 0.975 2.191 0.006 3.171
29 0.962 2.242 0.014 3.217
30 0.963 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 696.062
User time (sec): 621.482
System time (sec): 74.581
Elapsed time (sec): 696.176
Maximum memory used (kb): 1304676.
Average memory used (kb): N/A
Minor page faults: 379293
Major page faults: 0
Voluntary context switches: 12396