iterations/neb0_image02_iter33_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:03:04
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 67 1.49 68 1.49 29 1.71 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.66
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.662- 69 1.03 70 1.03 16 1.71
30 0.616 0.256 0.343- 72 1.01 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.234- 2 1.10
36 0.230 0.382 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.577- 5 1.10
56 0.537 0.542 0.473- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.03
70 0.638 0.355 0.676- 29 1.03
71 0.641 0.268 0.299- 30 1.02
72 0.625 0.219 0.384- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205119980 0.528795260 0.309779020
0.257035740 0.398523670 0.261172810
0.126824900 0.457478100 0.211146710
0.655150100 0.637205470 0.502756210
0.558597880 0.579410750 0.504497880
0.605136600 0.774304820 0.502764110
0.258988780 0.491694380 0.268048970
0.158371940 0.537194390 0.228897140
0.350516640 0.541005800 0.344198570
0.439651020 0.476326370 0.344634220
0.364956290 0.423856860 0.468654030
0.615654510 0.573276070 0.455151690
0.652710700 0.723838100 0.457978010
0.645982080 0.420724930 0.451447140
0.581133870 0.319304540 0.380895030
0.575984450 0.365093490 0.575745600
0.271603510 0.524553650 0.170115850
0.299109600 0.511981360 0.338932720
0.182777970 0.562883120 0.134449110
0.123063460 0.598320380 0.256068420
0.613058620 0.581643390 0.345482250
0.635469650 0.498626390 0.479216820
0.648405350 0.712993360 0.347441170
0.700276140 0.765300940 0.473368680
0.385309540 0.478117270 0.385828100
0.335698950 0.461505630 0.554019980
0.461640330 0.556044830 0.350696360
0.600665980 0.368440240 0.469396430
0.610998760 0.383887390 0.662172350
0.615961270 0.256351610 0.343265960
0.193497010 0.500186400 0.368247360
0.212993070 0.579639040 0.333853570
0.246159130 0.544936880 0.139360610
0.251853260 0.375406110 0.326921940
0.288747310 0.379470730 0.234415080
0.230262280 0.381541630 0.216385670
0.100339710 0.463753860 0.161020180
0.111244210 0.439761770 0.273301150
0.149224260 0.417656930 0.187531440
0.164300360 0.586163970 0.091436130
0.094675750 0.585890050 0.282020610
0.366941730 0.561026730 0.254380700
0.349372630 0.599805430 0.405234840
0.463646820 0.423913180 0.397243550
0.441743830 0.458940920 0.247934750
0.333506300 0.374715130 0.428205510
0.404416050 0.389546460 0.507772140
0.304080750 0.477971390 0.542813480
0.351606210 0.492081440 0.597858480
0.484586560 0.570973960 0.304954880
0.467307240 0.578371730 0.410638410
0.651039840 0.638658190 0.575832170
0.689246740 0.618561980 0.490230550
0.625563080 0.623843660 0.323472560
0.558606340 0.569647800 0.576683120
0.536701900 0.542280380 0.472665500
0.544080820 0.629249710 0.493285320
0.604395930 0.824701550 0.473271700
0.607184640 0.779870250 0.575703720
0.573063780 0.750163950 0.487588480
0.656495680 0.750350410 0.309481810
0.700668710 0.800237050 0.518199250
0.657460570 0.415627400 0.354551240
0.685179810 0.400338060 0.506247760
0.539289470 0.287503250 0.413812530
0.572903350 0.362247780 0.301313090
0.538657960 0.414298080 0.582386390
0.558839490 0.295505870 0.587704790
0.617637010 0.432766530 0.677866070
0.638326750 0.354696020 0.676215670
0.640545110 0.267587220 0.299150880
0.625431810 0.218731480 0.384393710
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)
0.20511998 0.52879526 0.30977902
0.25703574 0.39852367 0.26117281
0.12682490 0.45747810 0.21114671
0.65515010 0.63720547 0.50275621
0.55859788 0.57941075 0.50449788
0.60513660 0.77430482 0.50276411
0.25898878 0.49169438 0.26804897
0.15837194 0.53719439 0.22889714
0.35051664 0.54100580 0.34419857
0.43965102 0.47632637 0.34463422
0.36495629 0.42385686 0.46865403
0.61565451 0.57327607 0.45515169
0.65271070 0.72383810 0.45797801
0.64598208 0.42072493 0.45144714
0.58113387 0.31930454 0.38089503
0.57598445 0.36509349 0.57574560
0.27160351 0.52455365 0.17011585
0.29910960 0.51198136 0.33893272
0.18277797 0.56288312 0.13444911
0.12306346 0.59832038 0.25606842
0.61305862 0.58164339 0.34548225
0.63546965 0.49862639 0.47921682
0.64840535 0.71299336 0.34744117
0.70027614 0.76530094 0.47336868
0.38530954 0.47811727 0.38582810
0.33569895 0.46150563 0.55401998
0.46164033 0.55604483 0.35069636
0.60066598 0.36844024 0.46939643
0.61099876 0.38388739 0.66217235
0.61596127 0.25635161 0.34326596
0.19349701 0.50018640 0.36824736
0.21299307 0.57963904 0.33385357
0.24615913 0.54493688 0.13936061
0.25185326 0.37540611 0.32692194
0.28874731 0.37947073 0.23441508
0.23026228 0.38154163 0.21638567
0.10033971 0.46375386 0.16102018
0.11124421 0.43976177 0.27330115
0.14922426 0.41765693 0.18753144
0.16430036 0.58616397 0.09143613
0.09467575 0.58589005 0.28202061
0.36694173 0.56102673 0.25438070
0.34937263 0.59980543 0.40523484
0.46364682 0.42391318 0.39724355
0.44174383 0.45894092 0.24793475
0.33350630 0.37471513 0.42820551
0.40441605 0.38954646 0.50777214
0.30408075 0.47797139 0.54281348
0.35160621 0.49208144 0.59785848
0.48458656 0.57097396 0.30495488
0.46730724 0.57837173 0.41063841
0.65103984 0.63865819 0.57583217
0.68924674 0.61856198 0.49023055
0.62556308 0.62384366 0.32347256
0.55860634 0.56964780 0.57668312
0.53670190 0.54228038 0.47266550
0.54408082 0.62924971 0.49328532
0.60439593 0.82470155 0.47327170
0.60718464 0.77987025 0.57570372
0.57306378 0.75016395 0.48758848
0.65649568 0.75035041 0.30948181
0.70066871 0.80023705 0.51819925
0.65746057 0.41562740 0.35455124
0.68517981 0.40033806 0.50624776
0.53928947 0.28750325 0.41381253
0.57290335 0.36224778 0.30131309
0.53865796 0.41429808 0.58238639
0.55883949 0.29550587 0.58770479
0.61763701 0.43276653 0.67786607
0.63832675 0.35469602 0.67621567
0.64054511 0.26758722 0.29915088
0.62543181 0.21873148 0.38439371
position of ions in cartesian coordinates (Angst):
6.15359940 10.57590520 4.64668530
7.71107220 7.97047340 3.91759215
3.80474700 9.14956200 3.16720065
19.65450300 12.74410940 7.54134315
16.75793640 11.58821500 7.56746820
18.15409800 15.48609640 7.54146165
7.76966340 9.83388760 4.02073455
4.75115820 10.74388780 3.43345710
10.51549920 10.82011600 5.16297855
13.18953060 9.52652740 5.16951330
10.94868870 8.47713720 7.02981045
18.46963530 11.46552140 6.82727535
19.58132100 14.47676200 6.86967015
19.37946240 8.41449860 6.77170710
17.43401610 6.38609080 5.71342545
17.27953350 7.30186980 8.63618400
8.14810530 10.49107300 2.55173775
8.97328800 10.23962720 5.08399080
5.48333910 11.25766240 2.01673665
3.69190380 11.96640760 3.84102630
18.39175860 11.63286780 5.18223375
19.06408950 9.97252780 7.18825230
19.45216050 14.25986720 5.21161755
21.00828420 15.30601880 7.10053020
11.55928620 9.56234540 5.78742150
10.07096850 9.23011260 8.31029970
13.84920990 11.12089660 5.26044540
18.01997940 7.36880480 7.04094645
18.32996280 7.67774780 9.93258525
18.47883810 5.12703220 5.14898940
5.80491030 10.00372800 5.52371040
6.38979210 11.59278080 5.00780355
7.38477390 10.89873760 2.09040915
7.55559780 7.50812220 4.90382910
8.66241930 7.58941460 3.51622620
6.90786840 7.63083260 3.24578505
3.01019130 9.27507720 2.41530270
3.33732630 8.79523540 4.09951725
4.47672780 8.35313860 2.81297160
4.92901080 11.72327940 1.37154195
2.84027250 11.71780100 4.23030915
11.00825190 11.22053460 3.81571050
10.48117890 11.99610860 6.07852260
13.90940460 8.47826360 5.95865325
13.25231490 9.17881840 3.71902125
10.00518900 7.49430260 6.42308265
12.13248150 7.79092920 7.61658210
9.12242250 9.55942780 8.14220220
10.54818630 9.84162880 8.96787720
14.53759680 11.41947920 4.57432320
14.01921720 11.56743460 6.15957615
19.53119520 12.77316380 8.63748255
20.67740220 12.37123960 7.35345825
18.76689240 12.47687320 4.85208840
16.75819020 11.39295600 8.65024680
16.10105700 10.84560760 7.08998250
16.32242460 12.58499420 7.39927980
18.13187790 16.49403100 7.09907550
18.21553920 15.59740500 8.63555580
17.19191340 15.00327900 7.31382720
19.69487040 15.00700820 4.64222715
21.02006130 16.00474100 7.77298875
19.72381710 8.31254800 5.31826860
20.55539430 8.00676120 7.59371640
16.17868410 5.75006500 6.20718795
17.18710050 7.24495560 4.51969635
16.15973880 8.28596160 8.73579585
16.76518470 5.91011740 8.81557185
18.52911030 8.65533060 10.16799105
19.14980250 7.09392040 10.14323505
19.21635330 5.35174440 4.48726320
18.76295430 4.37462960 5.76590565
--------------------------------------------------------------------------------------------------------
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 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2396
Maximum index for augmentation-charges 1427 (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) : 0.1447788E+04 (-0.4419218E+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 = 13990.83728307
-Hartree energ DENC = -19509.59769778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76296441
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00894408
eigenvalues EBANDS = -1103.07385845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.78758750 eV
energy without entropy = 1447.77864342 energy(sigma->0) = 1447.78460614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223462E+04 (-0.1146756E+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 = 13990.83728307
-Hartree energ DENC = -19509.59769778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76296441
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05619068
eigenvalues EBANDS = -2326.58347111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.32522144 eV
energy without entropy = 224.26903076 energy(sigma->0) = 224.30649121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871886E+03 (-0.5840521E+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 = 13990.83728307
-Hartree energ DENC = -19509.59769778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76296441
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03546667
eigenvalues EBANDS = -2913.75134146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.86337292 eV
energy without entropy = -362.89883958 energy(sigma->0) = -362.87519514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7056674E+02 (-0.7032996E+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 = 13990.83728307
-Hartree energ DENC = -19509.59769778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76296441
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03920536
eigenvalues EBANDS = -2984.32181548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43010825 eV
energy without entropy = -433.46931361 energy(sigma->0) = -433.44317670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583911E+01 (-0.1581321E+01)
number of electron 184.0000047 magnetization
augmentation part 8.2839527 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -19509.59769778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76296441
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943434
eigenvalues EBANDS = -2985.90595586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01401965 eV
energy without entropy = -435.05345399 energy(sigma->0) = -435.02716443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593611E+02 (-0.1479829E+02)
number of electron 184.0000042 magnetization
augmentation part 6.3899485 magnetization
Broyden mixing:
rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -19938.27894268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06268605
PAW double counting = 10123.76750421 -9978.27482967
entropy T*S EENTRO = 0.04844621
eigenvalues EBANDS = -2531.48176200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07790922 eV
energy without entropy = -389.12635543 energy(sigma->0) = -389.09405796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468176E+01 (-0.1329665E+01)
number of electron 184.0000042 magnetization
augmentation part 6.0992901 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20080.98184251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26820853
PAW double counting = 15016.21616744 -14871.44344965
entropy T*S EENTRO = 0.03019177
eigenvalues EBANDS = -2392.77799710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60973287 eV
energy without entropy = -385.63992464 energy(sigma->0) = -385.61979679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1474553E+01 (-0.2038849E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1950799 magnetization
Broyden mixing:
rms(total) = 0.42873E+00 rms(broyden)= 0.42866E+00
rms(prec ) = 0.44804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2778 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20154.48922919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27381515
PAW double counting = 17246.56611414 -17102.00458858
entropy T*S EENTRO = 0.04305462
eigenvalues EBANDS = -2321.60333466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13517986 eV
energy without entropy = -384.17823448 energy(sigma->0) = -384.14953140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5465513E+00 (-0.1344086E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1658450 magnetization
Broyden mixing:
rms(total) = 0.12793E+00 rms(broyden)= 0.12778E+00
rms(prec ) = 0.14717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
2.2885 1.1166 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20237.38893340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47121112
PAW double counting = 18930.53762718 -18786.28434959
entropy T*S EENTRO = 0.02811227
eigenvalues EBANDS = -2242.03128476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58862851 eV
energy without entropy = -383.61674078 energy(sigma->0) = -383.59799927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5208213E-01 (-0.4134737E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1583373 magnetization
Broyden mixing:
rms(total) = 0.98750E-01 rms(broyden)= 0.98586E-01
rms(prec ) = 0.11534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.3095 1.1217 1.0010 0.7962 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20254.28904451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89448255
PAW double counting = 18982.88498711 -18838.59782805
entropy T*S EENTRO = 0.02950402
eigenvalues EBANDS = -2225.53763616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53654638 eV
energy without entropy = -383.56605040 energy(sigma->0) = -383.54638105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3877961E-01 (-0.9709387E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1544328 magnetization
Broyden mixing:
rms(total) = 0.74188E-01 rms(broyden)= 0.74099E-01
rms(prec ) = 0.90848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
2.2405 1.3916 1.1201 1.1201 0.8836 0.5183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20263.56100915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10259608
PAW double counting = 19008.56493039 -18864.25288875
entropy T*S EENTRO = 0.04369534
eigenvalues EBANDS = -2216.47407934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49776677 eV
energy without entropy = -383.54146211 energy(sigma->0) = -383.51233188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9562318E-02 (-0.9461171E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1566828 magnetization
Broyden mixing:
rms(total) = 0.97487E-01 rms(broyden)= 0.97250E-01
rms(prec ) = 0.11049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
2.0090 2.0090 1.0660 1.0660 0.7469 0.7469 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20280.40375263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36893922
PAW double counting = 18993.56280390 -18849.18778146
entropy T*S EENTRO = 0.04347115
eigenvalues EBANDS = -2199.95087328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48820445 eV
energy without entropy = -383.53167560 energy(sigma->0) = -383.50269484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2171353E-01 (-0.1436443E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1532362 magnetization
Broyden mixing:
rms(total) = 0.61809E-01 rms(broyden)= 0.61526E-01
rms(prec ) = 0.74585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
2.1711 2.1711 1.0651 1.0651 0.8547 0.8547 0.4175 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20288.56880395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51512425
PAW double counting = 18983.73260830 -18839.33853299
entropy T*S EENTRO = 0.04644288
eigenvalues EBANDS = -2191.93231808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46649092 eV
energy without entropy = -383.51293380 energy(sigma->0) = -383.48197188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1068949E-01 (-0.4763300E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1505426 magnetization
Broyden mixing:
rms(total) = 0.30447E-01 rms(broyden)= 0.30256E-01
rms(prec ) = 0.41439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2250
2.6455 2.6455 1.1071 1.1071 0.9384 0.8921 0.8921 0.3987 0.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20299.87976488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70245487
PAW double counting = 18974.99748931 -18830.57937528
entropy T*S EENTRO = 0.04523240
eigenvalues EBANDS = -2180.82082653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45580143 eV
energy without entropy = -383.50103384 energy(sigma->0) = -383.47087890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2151244E-02 (-0.1379948E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1485912 magnetization
Broyden mixing:
rms(total) = 0.27080E-01 rms(broyden)= 0.27026E-01
rms(prec ) = 0.33754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
2.8712 2.6289 1.1361 1.1361 1.0914 0.9076 0.9076 0.6439 0.4105 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20317.96548434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96310977
PAW double counting = 18951.29566552 -18806.84246649
entropy T*S EENTRO = 0.04768810
eigenvalues EBANDS = -2163.03115141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45365019 eV
energy without entropy = -383.50133829 energy(sigma->0) = -383.46954622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5263600E-02 (-0.8090767E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1479629 magnetization
Broyden mixing:
rms(total) = 0.28613E-01 rms(broyden)= 0.28552E-01
rms(prec ) = 0.34020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
3.1392 2.5741 1.1583 1.1583 1.0320 0.9194 0.9194 0.7405 0.5159 0.4230
0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20324.58733025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03222504
PAW double counting = 18941.65998764 -18797.20217248
entropy T*S EENTRO = 0.05027400
eigenvalues EBANDS = -2156.49088640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45891379 eV
energy without entropy = -383.50918779 energy(sigma->0) = -383.47567179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4368373E-02 (-0.2985598E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1472474 magnetization
Broyden mixing:
rms(total) = 0.17586E-01 rms(broyden)= 0.17497E-01
rms(prec ) = 0.22073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
3.4700 2.5737 1.3560 1.3560 0.9588 0.9588 1.0729 0.9061 0.9061 0.4199
0.4199 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20329.42010695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06877908
PAW double counting = 18930.76113572 -18786.29903949
entropy T*S EENTRO = 0.05090684
eigenvalues EBANDS = -2151.70394603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46328216 eV
energy without entropy = -383.51418900 energy(sigma->0) = -383.48025111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1227536E-01 (-0.9048678E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1464069 magnetization
Broyden mixing:
rms(total) = 0.28947E-01 rms(broyden)= 0.28874E-01
rms(prec ) = 0.31769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
3.6227 2.5207 1.3487 1.3487 0.9703 0.9703 0.9812 0.8331 0.8331 0.4245
0.4245 0.4787 0.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20336.89724547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11705775
PAW double counting = 18920.65250770 -18776.18889829
entropy T*S EENTRO = 0.04936151
eigenvalues EBANDS = -2144.28732939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47555753 eV
energy without entropy = -383.52491904 energy(sigma->0) = -383.49201136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4961668E-03 (-0.1561636E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1470625 magnetization
Broyden mixing:
rms(total) = 0.15129E-01 rms(broyden)= 0.15114E-01
rms(prec ) = 0.17320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
3.7379 2.5159 1.5285 1.5285 0.9380 0.9380 1.0743 1.0743 0.9043 0.9043
0.4164 0.4164 0.4180 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20337.66727323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12355607
PAW double counting = 18920.51278187 -18776.04723874
entropy T*S EENTRO = 0.05008821
eigenvalues EBANDS = -2143.52596420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47506136 eV
energy without entropy = -383.52514956 energy(sigma->0) = -383.49175743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6865001E-02 (-0.1577988E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1469705 magnetization
Broyden mixing:
rms(total) = 0.12118E-01 rms(broyden)= 0.12076E-01
rms(prec ) = 0.14104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
4.6907 2.5345 2.1518 1.1465 1.1465 1.2657 1.0330 1.0330 0.8118 0.8118
0.8590 0.4219 0.4219 0.4400 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20340.63887625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13649060
PAW double counting = 18924.11668057 -18779.65176001
entropy T*S EENTRO = 0.05034555
eigenvalues EBANDS = -2140.57379548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48192636 eV
energy without entropy = -383.53227191 energy(sigma->0) = -383.49870821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6481405E-02 (-0.1294454E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1464767 magnetization
Broyden mixing:
rms(total) = 0.11239E-01 rms(broyden)= 0.11199E-01
rms(prec ) = 0.12752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
5.1718 2.5370 2.2905 1.2521 1.2521 1.1254 1.0545 1.0545 0.9028 0.9028
0.6605 0.6605 0.4254 0.4254 0.4546 0.4546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20344.16725655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15138117
PAW double counting = 18921.52733749 -18777.06078330
entropy T*S EENTRO = 0.04957185
eigenvalues EBANDS = -2137.06764709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48840776 eV
energy without entropy = -383.53797961 energy(sigma->0) = -383.50493171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3879277E-02 (-0.4194035E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1466223 magnetization
Broyden mixing:
rms(total) = 0.49403E-02 rms(broyden)= 0.49283E-02
rms(prec ) = 0.58172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
5.7366 2.6846 2.5354 1.3081 1.3081 1.2891 1.0854 1.0854 0.9951 0.9951
0.8087 0.7042 0.7042 0.4253 0.4253 0.4538 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20345.47376121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15307460
PAW double counting = 18923.18397650 -18778.71629788
entropy T*S EENTRO = 0.05007527
eigenvalues EBANDS = -2135.76834298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49228704 eV
energy without entropy = -383.54236231 energy(sigma->0) = -383.50897880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5234687E-02 (-0.3514581E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1467230 magnetization
Broyden mixing:
rms(total) = 0.49323E-02 rms(broyden)= 0.49098E-02
rms(prec ) = 0.55138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
6.6148 3.0318 2.4629 1.4753 1.4753 1.2418 1.2418 1.0519 1.0519 0.9246
0.9246 0.8135 0.6443 0.6443 0.4250 0.4250 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20346.68737881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15016478
PAW double counting = 18926.09785592 -18781.62954406
entropy T*S EENTRO = 0.04994667
eigenvalues EBANDS = -2134.55755490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49752173 eV
energy without entropy = -383.54746840 energy(sigma->0) = -383.51417062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3309337E-02 (-0.2975862E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1467917 magnetization
Broyden mixing:
rms(total) = 0.56979E-02 rms(broyden)= 0.56904E-02
rms(prec ) = 0.62992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
6.9202 3.1617 2.3867 1.7876 1.7876 1.1142 1.1142 1.0249 1.0249 1.1167
0.9617 0.9617 0.7200 0.7200 0.6709 0.4251 0.4251 0.4509 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.34847245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14618811
PAW double counting = 18927.13498370 -18782.66586325
entropy T*S EENTRO = 0.05029036
eigenvalues EBANDS = -2133.89694620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50083107 eV
energy without entropy = -383.55112143 energy(sigma->0) = -383.51759452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1515522E-02 (-0.1452926E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1466887 magnetization
Broyden mixing:
rms(total) = 0.19594E-02 rms(broyden)= 0.19416E-02
rms(prec ) = 0.22130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
7.2338 3.5842 2.3071 1.9773 1.9773 1.0878 1.0878 1.1337 1.1337 1.0383
0.9014 0.9014 0.7790 0.7790 0.7721 0.7721 0.4251 0.4251 0.4513 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.57004278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14357738
PAW double counting = 18926.06633510 -18781.59730305
entropy T*S EENTRO = 0.05021276
eigenvalues EBANDS = -2133.67411466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50234659 eV
energy without entropy = -383.55255934 energy(sigma->0) = -383.51908417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1466962E-02 (-0.7581978E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1465425 magnetization
Broyden mixing:
rms(total) = 0.14333E-02 rms(broyden)= 0.14281E-02
rms(prec ) = 0.16302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
7.6012 3.6910 2.2650 1.9329 1.9329 1.5156 1.0241 1.0241 1.1283 1.1283
0.9202 0.9202 0.9141 0.9141 0.7429 0.7429 0.7072 0.4251 0.4251 0.4512
0.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.70533430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14091852
PAW double counting = 18926.26147392 -18781.79279821
entropy T*S EENTRO = 0.05021393
eigenvalues EBANDS = -2133.53727606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50381355 eV
energy without entropy = -383.55402748 energy(sigma->0) = -383.52055153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5149299E-03 (-0.3068011E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1464895 magnetization
Broyden mixing:
rms(total) = 0.16628E-02 rms(broyden)= 0.16580E-02
rms(prec ) = 0.18431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
7.7845 3.8626 2.4402 2.4402 1.8249 1.8249 1.0695 1.0695 1.1183 1.1183
0.9900 0.9900 0.9135 0.9135 0.8444 0.7189 0.7189 0.6837 0.4251 0.4251
0.4511 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.81070555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14058962
PAW double counting = 18926.28120067 -18781.81241957
entropy T*S EENTRO = 0.05011121
eigenvalues EBANDS = -2133.43209352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50432848 eV
energy without entropy = -383.55443969 energy(sigma->0) = -383.52103222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4986338E-03 (-0.2261165E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1465419 magnetization
Broyden mixing:
rms(total) = 0.79869E-03 rms(broyden)= 0.79780E-03
rms(prec ) = 0.89571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
8.1939 4.8012 2.6225 2.6225 1.8653 1.8653 1.0727 1.0727 1.2592 1.2592
1.1440 1.0796 0.9266 0.9266 0.8805 0.8805 0.7228 0.7228 0.6767 0.4251
0.4251 0.4511 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.82917385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13913689
PAW double counting = 18926.36048384 -18781.89147097
entropy T*S EENTRO = 0.05015942
eigenvalues EBANDS = -2133.41295110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50482711 eV
energy without entropy = -383.55498653 energy(sigma->0) = -383.52154692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4133391E-03 (-0.2282162E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1465587 magnetization
Broyden mixing:
rms(total) = 0.38208E-03 rms(broyden)= 0.37718E-03
rms(prec ) = 0.43460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
8.3468 5.2760 2.7160 2.4961 1.8860 1.8860 1.2994 1.2994 1.0854 1.0854
1.0876 1.0876 0.9317 0.9317 0.9004 0.9004 0.7231 0.7231 0.8083 0.6811
0.4251 0.4251 0.4511 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.87196095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13861658
PAW double counting = 18926.45622468 -18781.98740422
entropy T*S EENTRO = 0.05014901
eigenvalues EBANDS = -2133.36985422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50524045 eV
energy without entropy = -383.55538947 energy(sigma->0) = -383.52195679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5340965E-04 (-0.2019595E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1465447 magnetization
Broyden mixing:
rms(total) = 0.29015E-03 rms(broyden)= 0.29007E-03
rms(prec ) = 0.33737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
8.3926 5.3079 2.6706 2.6706 1.9531 1.9531 1.0986 1.0986 1.1645 1.1645
1.0997 1.0997 1.0798 0.9462 0.9462 0.9448 0.9448 0.7254 0.7254 0.7479
0.6794 0.4251 0.4251 0.4511 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.88204131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13868755
PAW double counting = 18926.59411915 -18782.12536155
entropy T*S EENTRO = 0.05014894
eigenvalues EBANDS = -2133.35983530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50529386 eV
energy without entropy = -383.55544280 energy(sigma->0) = -383.52201017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5827339E-04 (-0.1187523E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1465439 magnetization
Broyden mixing:
rms(total) = 0.19433E-03 rms(broyden)= 0.19407E-03
rms(prec ) = 0.22989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
8.6033 5.7448 3.1529 2.6000 2.2332 1.8570 1.8570 1.2941 1.2941 1.0915
1.0915 1.1081 1.1081 0.9224 0.9224 0.9378 0.9378 0.8641 0.8641 0.7244
0.7244 0.6748 0.4251 0.4251 0.4511 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.89086191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13862502
PAW double counting = 18926.44208337 -18781.97329856
entropy T*S EENTRO = 0.05014126
eigenvalues EBANDS = -2133.35102998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50535214 eV
energy without entropy = -383.55549340 energy(sigma->0) = -383.52206589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7483945E-04 (-0.2356217E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1465354 magnetization
Broyden mixing:
rms(total) = 0.19257E-03 rms(broyden)= 0.19177E-03
rms(prec ) = 0.21750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
8.7398 6.0489 3.5613 2.5949 2.4003 2.0265 2.0265 1.0989 1.0989 1.1838
1.1838 1.0366 1.0366 1.1350 0.9253 0.9253 0.9900 0.9900 0.9819 0.7236
0.7236 0.7617 0.6815 0.4251 0.4251 0.4511 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.90949077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13878095
PAW double counting = 18926.36480545 -18781.89606152
entropy T*S EENTRO = 0.05012524
eigenvalues EBANDS = -2133.33257499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50542698 eV
energy without entropy = -383.55555222 energy(sigma->0) = -383.52213539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1971086E-04 (-0.8427310E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1465314 magnetization
Broyden mixing:
rms(total) = 0.15354E-03 rms(broyden)= 0.15340E-03
rms(prec ) = 0.16970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
8.7923 6.2527 3.8829 2.6631 2.4213 2.0877 2.0877 1.3305 1.3305 1.0943
1.0943 1.2584 1.1336 1.1336 0.9213 0.9213 0.9582 0.9582 0.7236 0.7236
0.8747 0.8747 0.8229 0.6793 0.4251 0.4251 0.4511 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.91239489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13880618
PAW double counting = 18926.37545607 -18781.90672239
entropy T*S EENTRO = 0.05013019
eigenvalues EBANDS = -2133.32971050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50544669 eV
energy without entropy = -383.55557687 energy(sigma->0) = -383.52215675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1307035E-04 (-0.5810700E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1465327 magnetization
Broyden mixing:
rms(total) = 0.67087E-04 rms(broyden)= 0.66810E-04
rms(prec ) = 0.72412E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
8.8462 6.7035 4.2721 2.6951 2.4273 1.9335 1.9335 1.4111 1.4111 1.2587
1.2587 1.0912 1.0912 1.0177 1.0177 0.9250 0.9250 1.0205 1.0205 0.7237
0.7237 0.8919 0.8919 0.8260 0.6793 0.4251 0.4251 0.4511 0.4511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.91425771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13878881
PAW double counting = 18926.40970329 -18781.94094343
entropy T*S EENTRO = 0.05013844
eigenvalues EBANDS = -2133.32787782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50545976 eV
energy without entropy = -383.55559820 energy(sigma->0) = -383.52217257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4218980E-05 (-0.2754304E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1465327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.83728307
-Hartree energ DENC = -20347.91442852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13875952
PAW double counting = 18926.40960764 -18781.94083119
entropy T*S EENTRO = 0.05014071
eigenvalues EBANDS = -2133.32770080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50546398 eV
energy without entropy = -383.55560469 energy(sigma->0) = -383.52217755
--------------------------------------------------------------------------------------------------------
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 -57.5976 2 -57.4299 3 -57.9739 4 -57.6500 5 -57.5652
6 -58.0242 7 -93.0804 8 -93.5312 9 -93.0519 10 -92.7898
11 -92.7761 12 -93.1763 13 -93.5763 14 -93.1392 15 -92.8195
16 -92.7782 17 -79.3811 18 -79.7142 19 -80.4361 20 -80.2541
21 -79.4970 22 -79.8201 23 -80.4925 24 -80.3015 25 -71.9788
26 -72.2285 27 -72.2556 28 -71.9400 29 -72.1762 30 -72.3259
31 -41.7145 32 -41.6211 33 -43.4218 34 -41.2254 35 -41.1816
36 -41.2862 37 -41.7694 38 -41.8042 39 -41.7402 40 -44.7657
41 -44.6991 42 -39.7584 43 -39.7406 44 -39.6988 45 -39.7746
46 -39.7173 47 -39.8108 48 -42.9172 49 -42.9463 50 -42.9273
51 -42.9606 52 -41.7701 53 -41.6799 54 -43.5298 55 -41.3748
56 -41.3150 57 -41.4588 58 -41.8181 59 -41.8490 60 -41.7976
61 -44.8174 62 -44.7348 63 -39.9050 64 -39.8455 65 -39.8320
66 -39.8143 67 -39.7266 68 -39.7669 69 -42.8476 70 -42.8246
71 -43.0460 72 -43.0904
E-fermi : -5.1897 XC(G=0): -1.0363 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0582 2.00000
2 -25.0139 2.00000
3 -24.5129 2.00000
4 -24.4599 2.00000
5 -24.1572 2.00000
6 -24.0656 2.00000
7 -23.6485 2.00000
8 -23.5358 2.00000
9 -20.5227 2.00000
10 -20.5110 2.00000
11 -20.3242 2.00000
12 -20.3146 2.00000
13 -19.5499 2.00000
14 -19.5353 2.00000
15 -17.2961 2.00000
16 -17.2363 2.00000
17 -16.8030 2.00000
18 -16.7091 2.00000
19 -16.3978 2.00000
20 -16.2849 2.00000
21 -13.7135 2.00000
22 -13.5999 2.00000
23 -13.3717 2.00000
24 -13.2348 2.00000
25 -12.8071 2.00000
26 -12.7617 2.00000
27 -12.5598 2.00000
28 -12.5184 2.00000
29 -12.2599 2.00000
30 -12.1442 2.00000
31 -11.7037 2.00000
32 -11.6279 2.00000
33 -11.4637 2.00000
34 -11.3564 2.00000
35 -11.3095 2.00000
36 -11.2492 2.00000
37 -10.5676 2.00000
38 -10.5197 2.00000
39 -10.2450 2.00000
40 -10.1836 2.00000
41 -10.0079 2.00000
42 -9.9327 2.00000
43 -9.8537 2.00000
44 -9.7908 2.00000
45 -9.6582 2.00000
46 -9.6302 2.00000
47 -9.5612 2.00000
48 -9.4909 2.00000
49 -9.4551 2.00000
50 -9.3920 2.00000
51 -9.2769 2.00000
52 -9.1786 2.00000
53 -9.1586 2.00000
54 -9.0997 2.00000
55 -9.0838 2.00000
56 -8.9502 2.00000
57 -8.8021 2.00000
58 -8.7246 2.00000
59 -8.6455 2.00000
60 -8.6381 2.00000
61 -8.4732 2.00000
62 -8.4461 2.00000
63 -8.2257 2.00000
64 -8.1909 2.00000
65 -8.1054 2.00000
66 -8.0798 2.00000
67 -7.9328 2.00000
68 -7.9241 2.00000
69 -7.8539 2.00000
70 -7.7991 2.00000
71 -7.5232 2.00000
72 -7.4706 2.00000
73 -7.4260 2.00000
74 -7.3567 2.00000
75 -7.1847 2.00000
76 -7.0966 2.00000
77 -7.0728 2.00000
78 -7.0470 2.00000
79 -6.8744 2.00000
80 -6.8556 2.00000
81 -6.7665 2.00000
82 -6.7354 2.00000
83 -6.7045 2.00000
84 -6.5743 2.00000
85 -6.0975 2.00000
86 -6.0447 2.00000
87 -5.9620 2.00000
88 -5.8989 2.00001
89 -5.3997 2.05914
90 -5.3979 2.05775
91 -5.3487 1.97770
92 -5.3257 1.90540
93 -0.8335 -0.00000
94 -0.7691 -0.00000
95 -0.3757 -0.00000
96 -0.3343 -0.00000
97 -0.2047 -0.00000
98 -0.1082 -0.00000
99 -0.0596 -0.00000
100 -0.0380 -0.00000
101 0.1422 0.00000
102 0.2417 0.00000
103 0.2860 0.00000
104 0.3357 0.00000
105 0.3777 0.00000
106 0.4073 0.00000
107 0.5161 0.00000
108 0.5244 0.00000
109 0.5465 0.00000
110 0.6041 0.00000
111 0.6395 0.00000
112 0.6635 0.00000
113 0.6768 0.00000
114 0.6988 0.00000
115 0.7519 0.00000
116 0.7686 0.00000
117 0.8014 0.00000
118 0.8173 0.00000
119 0.8312 0.00000
120 0.8490 0.00000
121 0.9085 0.00000
122 0.9216 0.00000
123 0.9237 0.00000
124 1.0410 0.00000
125 1.0519 0.00000
126 1.0821 0.00000
127 1.0990 0.00000
128 1.1124 0.00000
129 1.1494 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
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.538 18.001 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.448 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.443 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.448 -0.003 0.005 -18.666 0.005 -0.009
-0.010 -0.014 -0.003 8.443 -0.002 0.005 -18.656 0.003
0.003 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.644
total augmentation occupancy for first ion, spin component: 1
7.250 -3.071 0.100 0.202 -0.035 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.159 0.034 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5040.59885 3707.11454 5243.11114 608.74752 -451.82067 1365.13831
Hartree 7032.66421 5837.90338 7477.34772 509.08281 -379.67655 1320.01526
E(xc) -723.79499 -724.02496 -723.83830 0.28139 -0.30094 -0.10450
Local -14065.22218-11534.35646-14687.26510 -1109.54496 809.77743 -2687.03849
n-local -65.14865 -62.85829 -64.51675 -0.04143 -0.14255 -1.20733
augment 10.96567 10.20997 10.06635 -0.36772 1.46124 -0.05159
Kinetic 2745.92140 2741.81250 2721.33565 -7.74161 20.58113 3.38367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2529357 -11.4365912 -10.9965460 0.4160083 -0.1209240 0.1353312
in kB -2.0032443 -2.0359386 -1.9576019 0.0740577 -0.0215268 0.0240916
external PRESSURE = -1.9989282 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
-----------------------------------------------------------------------------------------------
0.946E+02 -.313E+02 -.107E+03 -.935E+02 0.299E+02 0.103E+03 -.114E+01 0.135E+01 0.329E+01 0.149E-04 -.437E-06 0.577E-04
0.537E+02 0.182E+03 0.271E+02 -.534E+02 -.179E+03 -.268E+02 -.326E+00 -.302E+01 -.286E+00 0.659E-04 -.432E-04 -.149E-04
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.244E+02 -.166E+01 -.258E+01 -.250E+00 -.586E-04 -.217E-05 -.130E-04
-.125E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.102E+03 0.268E+01 -.183E+00 0.259E+01 -.181E-04 0.283E-04 0.170E-04
0.831E+02 -.548E+02 -.890E+02 -.802E+02 0.542E+02 0.878E+02 -.285E+01 0.556E+00 0.122E+01 -.245E-03 0.883E-04 -.983E-04
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.146E+03 0.620E+02 -.221E+01 0.167E+01 0.124E+01 -.696E-04 -.261E-04 0.464E-04
0.799E+02 0.543E+02 -.212E+01 -.821E+02 -.562E+02 0.490E+00 0.228E+01 0.186E+01 0.166E+01 0.500E-04 -.144E-04 -.280E-04
0.113E+03 0.229E+02 -.219E+02 -.114E+03 -.258E+02 0.235E+02 0.145E+00 0.287E+01 -.162E+01 -.114E-04 -.224E-04 -.138E-04
-.292E+02 -.159E+03 0.259E+02 0.308E+02 0.162E+03 -.272E+02 -.158E+01 -.246E+01 0.121E+01 0.450E-03 0.426E-04 -.442E-04
-.564E+02 0.947E+02 0.746E+02 0.580E+02 -.957E+02 -.755E+02 -.160E+01 0.994E+00 0.871E+00 0.195E-03 0.573E-03 0.599E-04
0.113E+02 0.161E+03 -.748E+02 -.115E+02 -.164E+03 0.762E+02 0.206E+00 0.221E+01 -.137E+01 0.302E-03 0.150E-05 -.405E-03
-.277E+02 -.487E+02 -.470E+02 0.260E+02 0.514E+02 0.475E+02 0.172E+01 -.273E+01 -.428E+00 -.266E-04 -.144E-04 0.113E-04
-.385E+02 -.874E+02 -.564E+02 0.365E+02 0.870E+02 0.591E+02 0.201E+01 0.404E+00 -.265E+01 -.554E-04 0.401E-05 -.148E-05
-.204E+03 0.101E+03 0.501E+02 0.206E+03 -.103E+03 -.516E+02 -.195E+01 0.220E+01 0.146E+01 0.206E-03 0.256E-03 -.122E-03
0.570E+02 0.974E+02 0.870E+02 -.589E+02 -.977E+02 -.885E+02 0.187E+01 0.298E+00 0.151E+01 -.136E-03 -.959E-04 -.196E-03
0.813E+02 0.109E+03 -.978E+02 -.825E+02 -.109E+03 0.999E+02 0.111E+01 0.636E-01 -.222E+01 -.303E-03 -.248E-04 -.145E-03
-.908E+02 -.642E+02 0.260E+03 0.127E+03 0.612E+02 -.271E+03 -.359E+02 0.297E+01 0.105E+02 0.123E-03 -.901E-05 -.283E-04
0.693E+02 -.556E+02 -.103E+03 -.763E+02 0.526E+02 0.120E+03 0.693E+01 0.300E+01 -.175E+02 0.260E-03 0.286E-04 -.126E-03
0.600E+02 -.110E+03 0.243E+03 -.263E+02 0.101E+03 -.241E+03 -.337E+02 0.899E+01 -.153E+01 0.345E-04 -.392E-04 -.115E-03
0.229E+03 -.228E+03 -.522E+02 -.213E+03 0.261E+03 0.437E+02 -.159E+02 -.332E+02 0.844E+01 -.719E-04 -.391E-04 0.113E-03
-.233E+02 0.243E+02 0.289E+03 0.769E+01 -.529E+02 -.308E+03 0.156E+02 0.286E+02 0.185E+02 -.143E-03 0.114E-03 -.151E-03
-.198E+03 0.456E+02 -.830E+02 0.203E+03 -.438E+02 0.976E+02 -.548E+01 -.180E+01 -.147E+02 0.994E-04 0.245E-03 -.898E-04
-.810E+02 -.117E+03 0.249E+03 0.702E+02 0.839E+02 -.255E+03 0.108E+02 0.327E+02 0.555E+01 -.538E-04 -.197E-04 -.156E-03
-.305E+03 -.171E+03 -.275E+02 0.332E+03 0.157E+03 0.402E+01 -.263E+02 0.137E+02 0.235E+02 -.768E-04 -.379E-04 0.356E-04
-.142E+02 0.485E+02 -.631E+01 0.141E+02 -.501E+02 0.672E+01 0.113E+00 0.159E+01 -.406E+00 0.551E-03 0.262E-03 -.245E-03
0.925E+02 0.412E+02 -.201E+03 -.914E+02 -.566E+02 0.204E+03 -.112E+01 0.154E+02 -.324E+01 0.147E-03 0.197E-03 -.207E-03
-.501E+01 -.120E+03 0.634E+02 -.866E+01 0.120E+03 -.680E+02 0.137E+02 -.114E+00 0.470E+01 -.432E-03 0.200E-03 -.163E-03
-.325E+02 0.126E+03 0.536E+00 0.315E+02 -.126E+03 -.983E-01 0.106E+01 0.672E+00 -.451E+00 -.780E-04 0.481E-04 -.242E-03
-.640E+02 0.771E+02 -.209E+03 0.514E+02 -.823E+02 0.215E+03 0.133E+02 0.531E+01 -.555E+01 0.202E-03 0.106E-03 -.586E-04
-.688E+02 0.180E+03 0.994E+02 0.548E+02 -.182E+03 -.105E+03 0.139E+02 0.132E+01 0.605E+01 -.161E-04 -.578E-04 -.725E-04
0.431E+02 0.277E+02 -.719E+02 -.447E+02 -.304E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.929E-05 -.111E-05 0.269E-04
0.817E+01 -.738E+02 -.426E+02 -.703E+01 0.786E+02 0.444E+02 -.114E+01 -.485E+01 -.177E+01 0.600E-05 0.137E-04 0.201E-04
0.444E+02 -.468E+02 0.773E+02 -.505E+02 0.502E+02 -.812E+02 0.611E+01 -.339E+01 0.394E+01 -.482E-05 0.868E-05 -.217E-04
0.257E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.720E+00 0.231E+01 -.481E+01 0.123E-04 -.195E-04 0.124E-04
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 0.410E-04 -.188E-04 -.989E-05
0.486E+02 0.581E+02 0.411E+02 -.524E+02 -.598E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 0.216E-05 -.190E-04 -.185E-04
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.137E+02 -.506E+02 0.388E+01 -.558E+00 0.367E+01 0.112E-04 -.133E-05 0.109E-04
0.559E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.228E+01 0.179E+01 -.450E+01 0.397E-06 0.119E-04 -.878E-05
0.219E+01 0.677E+02 0.277E+02 0.106E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 -.163E-04 0.147E-04 0.627E-06
0.635E+02 -.605E+02 0.930E+02 -.681E+02 0.646E+02 -.987E+02 0.458E+01 -.405E+01 0.565E+01 0.181E-04 -.189E-04 -.117E-05
0.112E+03 0.440E+00 -.449E+02 -.120E+03 -.233E+01 0.482E+02 0.737E+01 0.188E+01 -.335E+01 -.952E-05 -.756E-05 0.223E-04
-.135E+02 -.344E+02 0.483E+02 0.145E+02 0.352E+02 -.511E+02 -.102E+01 -.867E+00 0.286E+01 0.848E-04 0.435E-06 0.395E-04
0.700E+01 -.626E+02 -.270E+02 -.707E+01 0.650E+02 0.289E+02 0.611E-01 -.245E+01 -.190E+01 0.756E-04 0.131E-05 -.283E-04
-.154E+02 0.411E+02 -.850E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.374E-04 0.104E-03 -.516E-04
-.806E+01 0.227E+02 0.556E+02 0.818E+01 -.234E+02 -.586E+02 -.118E+00 0.732E+00 0.299E+01 0.195E-04 0.866E-04 0.857E-04
0.251E+02 0.597E+02 -.143E+01 -.270E+02 -.617E+02 0.185E+00 0.194E+01 0.204E+01 0.125E+01 0.309E-04 -.137E-04 -.546E-04
-.180E+02 0.436E+02 -.310E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.147E+01 -.123E+01 0.490E-04 0.138E-04 -.666E-04
0.853E+02 -.191E+02 -.258E+02 -.920E+02 0.213E+02 0.246E+02 0.673E+01 -.224E+01 0.114E+01 -.115E-03 0.621E-04 -.394E-04
-.191E+02 -.435E+02 -.782E+02 0.225E+02 0.478E+02 0.829E+02 -.337E+01 -.424E+01 -.473E+01 0.885E-04 0.108E-03 0.632E-04
-.438E+02 -.386E+02 0.677E+02 0.487E+02 0.407E+02 -.727E+02 -.483E+01 -.217E+01 0.492E+01 -.240E-03 -.844E-04 0.203E-03
-.318E+01 -.541E+02 -.595E+02 0.430E+01 0.573E+02 0.658E+02 -.112E+01 -.321E+01 -.632E+01 -.769E-04 -.133E-03 -.290E-03
-.199E+02 -.101E+02 -.856E+02 0.194E+02 0.102E+02 0.909E+02 0.548E+00 -.937E-01 -.523E+01 -.102E-04 0.158E-04 0.162E-04
-.931E+02 0.161E+02 -.769E+01 0.980E+02 -.179E+02 0.684E+01 -.489E+01 0.180E+01 0.849E+00 0.165E-05 0.500E-06 -.511E-05
-.359E+02 -.621E+02 0.744E+02 0.389E+02 0.689E+02 -.773E+02 -.301E+01 -.684E+01 0.290E+01 0.326E-05 0.522E-04 -.389E-04
0.155E+02 -.384E+01 -.806E+02 -.155E+02 0.286E+01 0.859E+02 0.508E-01 0.979E+00 -.529E+01 -.431E-04 0.316E-04 0.119E-04
0.442E+02 0.253E+02 0.643E+01 -.474E+02 -.290E+02 -.876E+01 0.323E+01 0.367E+01 0.234E+01 -.115E-03 0.157E-04 -.724E-04
0.415E+02 -.641E+02 -.963E+01 -.437E+02 0.689E+02 0.883E+01 0.215E+01 -.481E+01 0.803E+00 -.672E-04 0.125E-04 -.254E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.165E+00 -.492E+01 0.214E+01 -.120E-04 -.570E-04 0.252E-04
0.447E+01 -.352E+02 -.734E+02 -.424E+01 0.357E+02 0.787E+02 -.229E+00 -.561E+00 -.532E+01 -.158E-04 -.121E-04 -.908E-05
0.623E+02 -.143E+02 -.426E+00 -.671E+02 0.120E+02 -.678E+00 0.474E+01 0.232E+01 0.110E+01 0.787E-05 0.181E-05 0.130E-04
-.354E+02 -.886E+02 0.867E+02 0.375E+02 0.949E+02 -.917E+02 -.207E+01 -.627E+01 0.505E+01 -.121E-04 -.235E-04 -.166E-04
-.370E+02 -.899E+02 -.712E+02 0.373E+02 0.959E+02 0.769E+02 -.349E+00 -.601E+01 -.569E+01 -.142E-04 -.286E-04 0.257E-05
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.150E+02 -.540E+02 -.717E+00 0.158E+00 0.297E+01 0.333E-04 0.228E-04 -.319E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 0.590E-04 0.126E-04 -.233E-04
0.379E+02 0.429E+02 -.419E+00 -.405E+02 -.442E+02 0.140E+01 0.263E+01 0.133E+01 -.983E+00 -.534E-04 -.898E-05 -.234E-04
0.760E+01 0.857E+00 0.517E+02 -.814E+01 0.915E+00 -.542E+02 0.544E+00 -.179E+01 0.248E+01 -.377E-04 0.240E-04 -.302E-04
0.386E+02 -.312E+01 -.270E+02 -.409E+02 0.511E+01 0.272E+02 0.232E+01 -.200E+01 -.213E+00 -.850E-04 0.475E-04 -.327E-04
0.190E+02 0.566E+02 -.248E+02 -.201E+02 -.594E+02 0.252E+02 0.109E+01 0.284E+01 -.399E+00 -.456E-04 -.428E-04 -.264E-04
-.276E+02 -.573E+02 -.552E+02 0.288E+02 0.636E+02 0.568E+02 -.130E+01 -.667E+01 -.169E+01 0.477E-04 0.210E-03 0.399E-04
-.746E+02 0.563E+02 -.451E+02 0.797E+02 -.600E+02 0.465E+02 -.548E+01 0.396E+01 -.151E+01 0.172E-03 -.968E-04 0.253E-04
-.699E+02 0.112E+02 0.647E+02 0.751E+02 -.963E+01 -.695E+02 -.517E+01 -.157E+01 0.479E+01 -.143E-04 -.150E-05 0.191E-04
-.346E+02 0.832E+02 -.333E+02 0.367E+02 -.888E+02 0.378E+02 -.196E+01 0.546E+01 -.438E+01 -.845E-05 0.226E-04 -.266E-04
-----------------------------------------------------------------------------------------------
0.388E+02 -.591E+02 -.321E+02 0.597E-12 0.156E-12 -.234E-12 -.388E+02 0.590E+02 0.321E+02 0.626E-03 0.205E-02 -.271E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15360 10.57591 4.64669 -0.001261 -0.002737 -0.003518
7.71107 7.97047 3.91759 -0.009757 -0.006040 0.001193
3.80475 9.14956 3.16720 -0.004202 0.002639 -0.000260
19.65450 12.74411 7.54134 0.009408 -0.008035 0.000478
16.75794 11.58822 7.56747 0.018664 -0.014180 0.007383
18.15410 15.48610 7.54146 0.003331 0.000987 -0.003056
7.76966 9.83389 4.02073 0.058847 0.005598 0.032624
4.75116 10.74389 3.43346 -0.005841 0.000559 -0.005899
10.51550 10.82012 5.16298 0.031205 -0.013242 -0.004487
13.18953 9.52653 5.16951 0.004878 0.011715 0.016615
10.94869 8.47714 7.02981 -0.008684 0.003617 -0.026093
18.46964 11.46552 6.82728 -0.016711 0.040250 -0.015879
19.58132 14.47676 6.86967 -0.027786 -0.008695 -0.030490
19.37946 8.41450 6.77171 0.015963 -0.020835 -0.032973
17.43402 6.38609 5.71343 -0.027516 -0.014423 -0.052984
17.27953 7.30187 8.63618 -0.144395 -0.097612 -0.098653
8.14811 10.49107 2.55174 -0.013032 0.004423 -0.015842
8.97329 10.23963 5.08399 -0.078143 -0.020359 -0.035834
5.48334 11.25766 2.01674 0.012562 -0.007884 0.021617
3.69190 11.96641 3.84103 0.015098 0.002659 -0.003122
18.39176 11.63287 5.18223 0.003103 0.007741 0.016813
19.06409 9.97253 7.18825 0.005973 -0.019896 0.010370
19.45216 14.25987 5.21162 -0.003396 0.001134 0.023282
21.00828 15.30602 7.10053 0.022716 0.041194 0.027227
11.55929 9.56235 5.78742 -0.014625 -0.000426 0.007491
10.07097 9.23011 8.31030 -0.029955 -0.011103 -0.027238
13.84921 11.12090 5.26045 -0.018313 -0.005759 0.051814
18.01998 7.36880 7.04095 0.022336 0.022062 -0.014193
18.32996 7.67775 9.93259 0.605872 0.138851 0.390049
18.47884 5.12703 5.14899 -0.125974 0.164103 -0.046542
5.80491 10.00373 5.52371 0.001437 0.006206 0.004525
6.38979 11.59278 5.00780 -0.001392 0.001905 -0.000218
7.38477 10.89874 2.09041 0.012388 -0.012845 0.009240
7.55560 7.50812 4.90383 -0.004987 0.003218 0.002841
8.66242 7.58941 3.51623 0.001461 -0.000597 -0.002695
6.90787 7.63083 3.24579 0.000853 -0.003689 0.000970
3.01019 9.27508 2.41530 0.004098 -0.000386 0.004653
3.33733 8.79524 4.09952 -0.002654 -0.000083 -0.002648
4.47673 8.35314 2.81297 -0.004204 0.000186 0.001350
4.92901 11.72328 1.37154 -0.019133 0.013257 -0.017751
2.84027 11.71780 4.23031 -0.012724 -0.005715 0.006935
11.00825 11.22053 3.81571 0.004727 0.005119 -0.003444
10.48118 11.99611 6.07852 -0.002129 0.012316 0.012784
13.90940 8.47826 5.95865 0.002903 -0.002299 -0.004333
13.25231 9.17882 3.71902 -0.006165 -0.006979 -0.015142
10.00519 7.49430 6.42308 0.004250 0.000780 0.001195
12.13248 7.79093 7.61658 0.007773 0.000548 0.007305
9.12242 9.55943 8.14220 0.014556 -0.011722 -0.001464
10.54819 9.84163 8.96788 0.015080 0.022994 0.025389
14.53760 11.41948 4.57432 0.032573 0.008866 -0.034802
14.01922 11.56743 6.15958 -0.010921 -0.014291 -0.031317
19.53120 12.77316 8.63748 0.006401 0.004925 0.008670
20.67740 12.37124 7.35346 -0.001438 0.003307 -0.001061
18.76689 12.47687 4.85209 -0.010688 -0.013046 0.011043
16.75819 11.39296 8.65025 0.008913 0.001197 0.001802
16.10106 10.84561 7.08998 -0.008087 -0.009709 0.008307
16.32242 12.58499 7.39928 -0.004901 0.012138 -0.002098
18.13188 16.49403 7.09908 -0.000281 0.002500 0.002186
18.21554 15.59741 8.63556 0.002431 0.002679 -0.002832
17.19191 15.00328 7.31383 -0.003029 -0.000629 0.000783
19.69487 15.00701 4.64223 0.002462 0.002484 -0.002753
21.02006 16.00474 7.77299 0.000672 -0.021061 -0.023005
19.72382 8.31255 5.31827 0.000413 0.003735 0.029659
20.55539 8.00676 7.59372 -0.002914 0.001675 -0.002491
16.17868 5.75007 6.20719 0.006183 0.000723 -0.003712
17.18710 7.24496 4.51970 0.010961 -0.012857 0.015929
16.15974 8.28596 8.73580 0.005108 -0.008999 -0.019600
16.76518 5.91012 8.81557 0.018937 0.033386 -0.019218
18.52911 8.65533 10.16799 -0.090986 -0.322039 -0.095876
19.14980 7.09392 10.14324 -0.378617 0.242078 -0.112809
19.21635 5.35174 4.48726 0.046766 -0.000349 -0.040423
18.76295 4.37463 5.76591 0.053539 -0.135230 0.094236
-----------------------------------------------------------------------------------
total drift: -0.016968 -0.018642 0.026968
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5054639756 eV
energy without entropy= -383.5556046865 energy(sigma->0) = -383.52217755
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.332 1.958
8 0.672 0.958 0.317 1.947
9 0.677 0.962 0.266 1.905
10 0.678 0.984 0.238 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.275 1.913
15 0.679 0.981 0.236 1.895
16 0.680 0.982 0.240 1.902
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
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 4.199
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.196 0.006 3.177
29 0.961 2.235 0.014 3.209
30 0.965 2.234 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
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 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.158 0.004 0.000 0.162
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 717.158
User time (sec): 636.051
System time (sec): 81.108
Elapsed time (sec): 719.242
Maximum memory used (kb): 1304840.
Average memory used (kb): N/A
Minor page faults: 395337
Major page faults: 0
Voluntary context switches: 13166