iterations/neb0_image05_iter21_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 02:35:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.552 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.65
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.73
27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.77
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.71
30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.565- 5 1.10
56 0.530 0.543 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.50
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212938660 0.527280500 0.322490590
0.264882140 0.397094540 0.273692820
0.134692790 0.456023260 0.223782200
0.647499430 0.638711960 0.490117730
0.551521200 0.581217510 0.492908810
0.597348010 0.775665180 0.490032640
0.266853080 0.490282760 0.280713680
0.166236100 0.535716440 0.241523740
0.358266140 0.539507650 0.356761480
0.447143660 0.474710370 0.356894540
0.372637100 0.422311290 0.481280890
0.608194400 0.574895880 0.442564530
0.644924810 0.725241920 0.445231530
0.638152790 0.422111660 0.438703210
0.573221780 0.320764720 0.368305180
0.568118580 0.366597110 0.563456570
0.279447210 0.523297530 0.182870080
0.306803930 0.510602780 0.351669690
0.190703420 0.561642110 0.147225460
0.130880720 0.596823210 0.268510740
0.605240110 0.583124560 0.333002670
0.627541970 0.499977790 0.466511720
0.640590720 0.714442020 0.334821840
0.692568620 0.766589900 0.460907270
0.392856720 0.476479100 0.398509990
0.343522810 0.460178940 0.566677080
0.468121520 0.555101340 0.361550330
0.592776120 0.369825630 0.456531750
0.603291220 0.385343850 0.649847320
0.608195220 0.257891190 0.330805160
0.201313820 0.498663230 0.380967320
0.220781820 0.578125300 0.346652820
0.253944620 0.543494190 0.152119270
0.259725240 0.374087020 0.339515850
0.296598710 0.378055610 0.246941580
0.238101810 0.380014130 0.228983350
0.108179160 0.462259690 0.173731720
0.119150490 0.438312510 0.285972900
0.157087530 0.416215460 0.200160420
0.172195860 0.584717140 0.104024790
0.102496680 0.584480120 0.294572840
0.374686380 0.559468690 0.266934080
0.357183640 0.598339660 0.417849870
0.471500000 0.422954640 0.409896600
0.449553360 0.457242580 0.260183170
0.341211620 0.373227230 0.440924960
0.412152220 0.388135420 0.520417760
0.311904790 0.476679670 0.555627740
0.359542430 0.490614740 0.610612730
0.492149450 0.569379890 0.317400620
0.473783600 0.577036850 0.421736900
0.643173550 0.640073450 0.563140090
0.681510940 0.619894330 0.477682220
0.617747480 0.625242680 0.310851940
0.551290220 0.571255490 0.565079770
0.530306720 0.543312270 0.461017410
0.536565710 0.630685300 0.480924470
0.596581610 0.826089800 0.460613440
0.599393930 0.781194540 0.562973930
0.565280790 0.751528700 0.474840770
0.648645390 0.751802020 0.296843400
0.692893810 0.801624230 0.505580620
0.649627860 0.417069220 0.341888100
0.677278500 0.401788270 0.493433740
0.531462880 0.288732650 0.401142340
0.565056010 0.363519360 0.288803330
0.530836620 0.416024790 0.569670120
0.550897740 0.297113910 0.574985280
0.609848900 0.433865470 0.665143860
0.630293390 0.356293560 0.663332600
0.632831800 0.269077780 0.286626060
0.617739770 0.220158690 0.372106150
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)
0.21293866 0.52728050 0.32249059
0.26488214 0.39709454 0.27369282
0.13469279 0.45602326 0.22378220
0.64749943 0.63871196 0.49011773
0.55152120 0.58121751 0.49290881
0.59734801 0.77566518 0.49003264
0.26685308 0.49028276 0.28071368
0.16623610 0.53571644 0.24152374
0.35826614 0.53950765 0.35676148
0.44714366 0.47471037 0.35689454
0.37263710 0.42231129 0.48128089
0.60819440 0.57489588 0.44256453
0.64492481 0.72524192 0.44523153
0.63815279 0.42211166 0.43870321
0.57322178 0.32076472 0.36830518
0.56811858 0.36659711 0.56345657
0.27944721 0.52329753 0.18287008
0.30680393 0.51060278 0.35166969
0.19070342 0.56164211 0.14722546
0.13088072 0.59682321 0.26851074
0.60524011 0.58312456 0.33300267
0.62754197 0.49997779 0.46651172
0.64059072 0.71444202 0.33482184
0.69256862 0.76658990 0.46090727
0.39285672 0.47647910 0.39850999
0.34352281 0.46017894 0.56667708
0.46812152 0.55510134 0.36155033
0.59277612 0.36982563 0.45653175
0.60329122 0.38534385 0.64984732
0.60819522 0.25789119 0.33080516
0.20131382 0.49866323 0.38096732
0.22078182 0.57812530 0.34665282
0.25394462 0.54349419 0.15211927
0.25972524 0.37408702 0.33951585
0.29659871 0.37805561 0.24694158
0.23810181 0.38001413 0.22898335
0.10817916 0.46225969 0.17373172
0.11915049 0.43831251 0.28597290
0.15708753 0.41621546 0.20016042
0.17219586 0.58471714 0.10402479
0.10249668 0.58448012 0.29457284
0.37468638 0.55946869 0.26693408
0.35718364 0.59833966 0.41784987
0.47150000 0.42295464 0.40989660
0.44955336 0.45724258 0.26018317
0.34121162 0.37322723 0.44092496
0.41215222 0.38813542 0.52041776
0.31190479 0.47667967 0.55562774
0.35954243 0.49061474 0.61061273
0.49214945 0.56937989 0.31740062
0.47378360 0.57703685 0.42173690
0.64317355 0.64007345 0.56314009
0.68151094 0.61989433 0.47768222
0.61774748 0.62524268 0.31085194
0.55129022 0.57125549 0.56507977
0.53030672 0.54331227 0.46101741
0.53656571 0.63068530 0.48092447
0.59658161 0.82608980 0.46061344
0.59939393 0.78119454 0.56297393
0.56528079 0.75152870 0.47484077
0.64864539 0.75180202 0.29684340
0.69289381 0.80162423 0.50558062
0.64962786 0.41706922 0.34188810
0.67727850 0.40178827 0.49343374
0.53146288 0.28873265 0.40114234
0.56505601 0.36351936 0.28880333
0.53083662 0.41602479 0.56967012
0.55089774 0.29711391 0.57498528
0.60984890 0.43386547 0.66514386
0.63029339 0.35629356 0.66333260
0.63283180 0.26907778 0.28662606
0.61773977 0.22015869 0.37210615
position of ions in cartesian coordinates (Angst):
6.38815980 10.54561000 4.83735885
7.94646420 7.94189080 4.10539230
4.04078370 9.12046520 3.35673300
19.42498290 12.77423920 7.35176595
16.54563600 11.62435020 7.39363215
17.92044030 15.51330360 7.35048960
8.00559240 9.80565520 4.21070520
4.98708300 10.71432880 3.62285610
10.74798420 10.79015300 5.35142220
13.41430980 9.49420740 5.35341810
11.17911300 8.44622580 7.21921335
18.24583200 11.49791760 6.63846795
19.34774430 14.50483840 6.67847295
19.14458370 8.44223320 6.58054815
17.19665340 6.41529440 5.52457770
17.04355740 7.33194220 8.45184855
8.38341630 10.46595060 2.74305120
9.20411790 10.21205560 5.27504535
5.72110260 11.23284220 2.20838190
3.92642160 11.93646420 4.02766110
18.15720330 11.66249120 4.99504005
18.82625910 9.99955580 6.99767580
19.21772160 14.28884040 5.02232760
20.77705860 15.33179800 6.91360905
11.78570160 9.52958200 5.97764985
10.30568430 9.20357880 8.50015620
14.04364560 11.10202680 5.42325495
17.78328360 7.39651260 6.84797625
18.09873660 7.70687700 9.74770980
18.24585660 5.15782380 4.96207740
6.03941460 9.97326460 5.71450980
6.62345460 11.56250600 5.19979230
7.61833860 10.86988380 2.28178905
7.79175720 7.48174040 5.09273775
8.89796130 7.56111220 3.70412370
7.14305430 7.60028260 3.43475025
3.24537480 9.24519380 2.60597580
3.57451470 8.76625020 4.28959350
4.71262590 8.32430920 3.00240630
5.16587580 11.69434280 1.56037185
3.07490040 11.68960240 4.41859260
11.24059140 11.18937380 4.00401120
10.71550920 11.96679320 6.26774805
14.14500000 8.45909280 6.14844900
13.48660080 9.14485160 3.90274755
10.23634860 7.46454460 6.61387440
12.36456660 7.76270840 7.80626640
9.35714370 9.53359340 8.33441610
10.78627290 9.81229480 9.15919095
14.76448350 11.38759780 4.76100930
14.21350800 11.54073700 6.32605350
19.29520650 12.80146900 8.44710135
20.44532820 12.39788660 7.16523330
18.53242440 12.50485360 4.66277910
16.53870660 11.42510980 8.47619655
15.90920160 10.86624540 6.91526115
16.09697130 12.61370600 7.21386705
17.89744830 16.52179600 6.90920160
17.98181790 15.62389080 8.44460895
16.95842370 15.03057400 7.12261155
19.45936170 15.03604040 4.45265100
20.78681430 16.03248460 7.58370930
19.48883580 8.34138440 5.12832150
20.31835500 8.03576540 7.40150610
15.94388640 5.77465300 6.01713510
16.95168030 7.27038720 4.33204995
15.92509860 8.32049580 8.54505180
16.52693220 5.94227820 8.62477920
18.29546700 8.67730940 9.97715790
18.90880170 7.12587120 9.94998900
18.98495400 5.38155560 4.29939090
18.53219310 4.40317380 5.58159225
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 1418 (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) : 0.1450324E+04 (-0.4421142E+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 = 14625.04200473
-Hartree energ DENC = -20142.04966418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07992337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01225037
eigenvalues EBANDS = -1102.61026942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.32419705 eV
energy without entropy = 1450.31194669 energy(sigma->0) = 1450.32011360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217797E+04 (-0.1142802E+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 = 14625.04200473
-Hartree energ DENC = -20142.04966418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07992337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06047249
eigenvalues EBANDS = -2320.45588091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.52680769 eV
energy without entropy = 232.46633520 energy(sigma->0) = 232.50665019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5974116E+03 (-0.5941293E+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 = 14625.04200473
-Hartree energ DENC = -20142.04966418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07992337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02032860
eigenvalues EBANDS = -2917.82732841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.88478371 eV
energy without entropy = -364.90511231 energy(sigma->0) = -364.89155991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6841306E+02 (-0.6816799E+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 = 14625.04200473
-Hartree energ DENC = -20142.04966418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07992337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03883503
eigenvalues EBANDS = -2986.25889790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29784677 eV
energy without entropy = -433.33668180 energy(sigma->0) = -433.31079178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1498273E+01 (-0.1495770E+01)
number of electron 184.0000107 magnetization
augmentation part 8.2871564 magnetization
Broyden mixing:
rms(total) = 0.42641E+01 rms(broyden)= 0.42617E+01
rms(prec ) = 0.44239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20142.04966418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07992337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03919658
eigenvalues EBANDS = -2987.75753267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79611999 eV
energy without entropy = -434.83531657 energy(sigma->0) = -434.80918552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584535E+02 (-0.1480813E+02)
number of electron 184.0000092 magnetization
augmentation part 6.3908249 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20570.44876885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.34972701
PAW double counting = 10130.21542090 -9984.72749795
entropy T*S EENTRO = 0.04393153
eigenvalues EBANDS = -2533.66729255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.95076959 eV
energy without entropy = -388.99470112 energy(sigma->0) = -388.96541343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3436289E+01 (-0.1336113E+01)
number of electron 184.0000092 magnetization
augmentation part 6.1003171 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20713.09324455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52348329
PAW double counting = 15034.81964474 -14890.05318791
entropy T*S EENTRO = 0.02486136
eigenvalues EBANDS = -2395.01974749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51448025 eV
energy without entropy = -385.53934160 energy(sigma->0) = -385.52276737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1471182E+01 (-0.2039686E+00)
number of electron 184.0000094 magnetization
augmentation part 6.1960855 magnetization
Broyden mixing:
rms(total) = 0.42968E+00 rms(broyden)= 0.42962E+00
rms(prec ) = 0.44863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.2727 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20786.87354257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50265107
PAW double counting = 17262.22605459 -17117.67277712
entropy T*S EENTRO = 0.03961258
eigenvalues EBANDS = -2323.54900669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04329782 eV
energy without entropy = -384.08291040 energy(sigma->0) = -384.05650202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5531757E+00 (-0.9597776E-01)
number of electron 184.0000094 magnetization
augmentation part 6.1681455 magnetization
Broyden mixing:
rms(total) = 0.10569E+00 rms(broyden)= 0.10558E+00
rms(prec ) = 0.12519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
2.3103 1.0918 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20870.01031306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67102451
PAW double counting = 18947.66496926 -18803.42052991
entropy T*S EENTRO = 0.02738604
eigenvalues EBANDS = -2243.70636929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49012213 eV
energy without entropy = -383.51750817 energy(sigma->0) = -383.49925081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6186230E-01 (-0.1140847E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1568295 magnetization
Broyden mixing:
rms(total) = 0.86005E-01 rms(broyden)= 0.85966E-01
rms(prec ) = 0.10278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
2.2578 1.2826 0.8953 1.0345 1.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20889.22163416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18816837
PAW double counting = 19026.11951967 -18881.84615751
entropy T*S EENTRO = 0.03788703
eigenvalues EBANDS = -2224.98975355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42825983 eV
energy without entropy = -383.46614686 energy(sigma->0) = -383.44088884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2004733E-01 (-0.8196857E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1587581 magnetization
Broyden mixing:
rms(total) = 0.94028E-01 rms(broyden)= 0.93823E-01
rms(prec ) = 0.10823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
2.2136 1.5404 1.0532 1.0532 0.6473 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20904.01887935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40445503
PAW double counting = 19010.82363578 -18866.48578375
entropy T*S EENTRO = 0.04153740
eigenvalues EBANDS = -2210.45688793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40821250 eV
energy without entropy = -383.44974990 energy(sigma->0) = -383.42205830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2602495E-01 (-0.9349057E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1557729 magnetization
Broyden mixing:
rms(total) = 0.45639E-01 rms(broyden)= 0.45449E-01
rms(prec ) = 0.60670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
2.1167 1.8571 1.1809 1.1809 0.9588 0.5518 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20913.54627392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59268646
PAW double counting = 19011.82507180 -18867.46432799
entropy T*S EENTRO = 0.04103501
eigenvalues EBANDS = -2201.11408922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38218755 eV
energy without entropy = -383.42322256 energy(sigma->0) = -383.39586588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5876651E-02 (-0.8319436E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1531379 magnetization
Broyden mixing:
rms(total) = 0.57252E-01 rms(broyden)= 0.57138E-01
rms(prec ) = 0.67850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.4222 2.4222 1.1031 1.1031 0.7750 0.7750 0.5235 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20927.93913847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83556836
PAW double counting = 19011.44844911 -18867.05536942
entropy T*S EENTRO = 0.04016955
eigenvalues EBANDS = -2186.98970035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37631089 eV
energy without entropy = -383.41648045 energy(sigma->0) = -383.38970075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1217123E-01 (-0.1077748E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1523440 magnetization
Broyden mixing:
rms(total) = 0.37956E-01 rms(broyden)= 0.37945E-01
rms(prec ) = 0.46232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
3.0933 2.5264 0.9866 0.9866 1.1003 1.1003 0.9770 0.4558 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20941.57862135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03894944
PAW double counting = 18994.04842140 -18849.62453757
entropy T*S EENTRO = 0.04060327
eigenvalues EBANDS = -2173.57266518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36413967 eV
energy without entropy = -383.40474294 energy(sigma->0) = -383.37767409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1521729E-02 (-0.1653084E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1489600 magnetization
Broyden mixing:
rms(total) = 0.18202E-01 rms(broyden)= 0.18019E-01
rms(prec ) = 0.24235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
3.2478 2.4961 1.2008 1.2008 0.9607 0.9607 1.0839 0.7624 0.4502 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20957.46003862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24920895
PAW double counting = 18975.30577874 -18830.86125549
entropy T*S EENTRO = 0.03975967
eigenvalues EBANDS = -2157.92282497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36566140 eV
energy without entropy = -383.40542106 energy(sigma->0) = -383.37891462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9041420E-02 (-0.4886062E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1491236 magnetization
Broyden mixing:
rms(total) = 0.13656E-01 rms(broyden)= 0.13641E-01
rms(prec ) = 0.18080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
3.4128 2.4808 1.2707 1.2707 0.9801 0.9801 1.0290 1.0290 0.6972 0.4490
0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20963.81669878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29217805
PAW double counting = 18963.63126270 -18819.18490697
entropy T*S EENTRO = 0.03971497
eigenvalues EBANDS = -2151.61996311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37470282 eV
energy without entropy = -383.41441778 energy(sigma->0) = -383.38794114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8398428E-02 (-0.2824153E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1485489 magnetization
Broyden mixing:
rms(total) = 0.17507E-01 rms(broyden)= 0.17472E-01
rms(prec ) = 0.21070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
4.0863 2.5233 1.9683 1.0071 1.0071 1.1956 1.1956 1.0527 0.7303 0.7303
0.4514 0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20969.00425223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32454612
PAW double counting = 18958.39851332 -18813.94914532
entropy T*S EENTRO = 0.03936162
eigenvalues EBANDS = -2146.47583507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38310124 eV
energy without entropy = -383.42246286 energy(sigma->0) = -383.39622178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1047967E-01 (-0.6003333E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1481603 magnetization
Broyden mixing:
rms(total) = 0.20344E-01 rms(broyden)= 0.20268E-01
rms(prec ) = 0.22744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
4.4481 2.5337 2.0273 1.3075 1.1119 1.1119 0.9714 0.9714 0.8365 0.8365
0.4530 0.4530 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20976.42923500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36526430
PAW double counting = 18948.77423625 -18804.32132094
entropy T*S EENTRO = 0.03964804
eigenvalues EBANDS = -2139.10588388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39358091 eV
energy without entropy = -383.43322895 energy(sigma->0) = -383.40679692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3742789E-02 (-0.2677990E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1491486 magnetization
Broyden mixing:
rms(total) = 0.10025E-01 rms(broyden)= 0.99580E-02
rms(prec ) = 0.11558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
5.3390 2.5554 2.3544 1.2836 1.1654 1.1654 0.9810 0.9810 0.8420 0.8420
0.4531 0.4531 0.5738 0.5738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20978.30173789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36769955
PAW double counting = 18948.21761008 -18803.76228526
entropy T*S EENTRO = 0.03946851
eigenvalues EBANDS = -2137.24178901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39732370 eV
energy without entropy = -383.43679222 energy(sigma->0) = -383.41047987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4883928E-02 (-0.5800219E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1488505 magnetization
Broyden mixing:
rms(total) = 0.65033E-02 rms(broyden)= 0.64895E-02
rms(prec ) = 0.74405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
6.0482 2.7371 2.4497 1.3028 1.3028 1.1443 1.0408 1.0408 0.9770 0.9770
0.4533 0.4533 0.6150 0.6150 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20980.29732773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37344473
PAW double counting = 18949.68221360 -18805.22656940
entropy T*S EENTRO = 0.03921642
eigenvalues EBANDS = -2135.25689556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40220763 eV
energy without entropy = -383.44142405 energy(sigma->0) = -383.41527977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4862810E-02 (-0.3660687E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1484672 magnetization
Broyden mixing:
rms(total) = 0.29661E-02 rms(broyden)= 0.29405E-02
rms(prec ) = 0.36493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
6.4395 3.0126 2.4183 1.4722 1.4722 1.0828 1.0828 1.0950 0.9780 0.9780
0.8688 0.8688 0.4535 0.4535 0.5782 0.5782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20981.42712169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37201297
PAW double counting = 18952.75278223 -18808.29772165
entropy T*S EENTRO = 0.03913048
eigenvalues EBANDS = -2134.12986310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40707044 eV
energy without entropy = -383.44620092 energy(sigma->0) = -383.42011393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4651970E-02 (-0.2360359E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1484543 magnetization
Broyden mixing:
rms(total) = 0.21201E-02 rms(broyden)= 0.21184E-02
rms(prec ) = 0.26051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5643
7.2256 3.5045 2.3429 2.2343 1.1549 1.1549 1.1816 1.1816 0.9761 0.9761
0.9123 0.9123 0.4534 0.4534 0.7331 0.5982 0.5982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.05922123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36484171
PAW double counting = 18956.16856976 -18811.71375752
entropy T*S EENTRO = 0.03915678
eigenvalues EBANDS = -2133.49502223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41172241 eV
energy without entropy = -383.45087919 energy(sigma->0) = -383.42477467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3264909E-02 (-0.1944879E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1483320 magnetization
Broyden mixing:
rms(total) = 0.16298E-02 rms(broyden)= 0.16243E-02
rms(prec ) = 0.18940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
7.5380 3.9051 2.4461 2.4461 1.2850 1.2850 1.0204 1.0204 1.1262 1.1262
1.0030 0.8776 0.8776 0.4534 0.4534 0.7132 0.6041 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.49706096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36010516
PAW double counting = 18959.56850802 -18815.11320580
entropy T*S EENTRO = 0.03906045
eigenvalues EBANDS = -2133.05610451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41498732 eV
energy without entropy = -383.45404777 energy(sigma->0) = -383.42800747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1347364E-02 (-0.6575666E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1482739 magnetization
Broyden mixing:
rms(total) = 0.95808E-03 rms(broyden)= 0.95787E-03
rms(prec ) = 0.11297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
7.8506 4.3681 2.5191 2.5191 1.4435 1.4435 1.1081 1.1081 1.1824 1.0990
1.0990 0.9509 0.9509 0.4534 0.4534 0.8282 0.7452 0.6038 0.6038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.58784479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35726575
PAW double counting = 18959.48746248 -18815.03181187
entropy T*S EENTRO = 0.03904972
eigenvalues EBANDS = -2132.96416630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41633468 eV
energy without entropy = -383.45538440 energy(sigma->0) = -383.42935125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9154243E-03 (-0.4611838E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1483074 magnetization
Broyden mixing:
rms(total) = 0.90191E-03 rms(broyden)= 0.89924E-03
rms(prec ) = 0.99212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6756
8.2393 4.8465 2.6202 2.6202 1.8007 1.1917 1.1917 1.0219 1.0219 1.1810
1.1810 0.9259 0.9259 0.9502 0.9502 0.4534 0.4534 0.7315 0.6028 0.6028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.65713632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35645438
PAW double counting = 18958.60136869 -18814.14565423
entropy T*S EENTRO = 0.03904869
eigenvalues EBANDS = -2132.89504164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41725011 eV
energy without entropy = -383.45629879 energy(sigma->0) = -383.43026634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2425711E-03 (-0.8842016E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1483394 magnetization
Broyden mixing:
rms(total) = 0.85897E-03 rms(broyden)= 0.85878E-03
rms(prec ) = 0.93477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
8.3525 5.0858 2.6681 2.6681 1.9491 1.3598 1.3598 1.0189 1.0189 1.1674
1.1674 0.9821 0.9821 0.9018 0.9018 0.8952 0.4534 0.4534 0.7456 0.6036
0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.67119719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35571766
PAW double counting = 18958.38198854 -18813.92631221
entropy T*S EENTRO = 0.03904878
eigenvalues EBANDS = -2132.88044858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41749268 eV
energy without entropy = -383.45654146 energy(sigma->0) = -383.43050894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1426080E-03 (-0.4397405E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1483200 magnetization
Broyden mixing:
rms(total) = 0.26579E-03 rms(broyden)= 0.26365E-03
rms(prec ) = 0.31581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
8.4026 5.5243 2.9086 2.4994 1.9992 1.5318 1.5318 1.0892 1.0892 1.0733
1.0733 1.1399 1.1399 0.9299 0.9299 0.9516 0.9090 0.4534 0.4534 0.7298
0.6032 0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.68310392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35578546
PAW double counting = 18958.31214421 -18813.85662923
entropy T*S EENTRO = 0.03904612
eigenvalues EBANDS = -2132.86858825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41763529 eV
energy without entropy = -383.45668140 energy(sigma->0) = -383.43065066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1221649E-03 (-0.5727290E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1482714 magnetization
Broyden mixing:
rms(total) = 0.43699E-03 rms(broyden)= 0.43596E-03
rms(prec ) = 0.47662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
8.4294 5.6479 3.0797 2.5839 2.0016 1.4249 1.4249 1.0452 1.0452 1.2615
1.2615 0.9889 0.9889 1.0463 1.0463 0.9522 0.9522 0.9065 0.4534 0.4534
0.7417 0.6034 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.69937918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35598853
PAW double counting = 18958.29445425 -18813.83908945
entropy T*S EENTRO = 0.03904377
eigenvalues EBANDS = -2132.85248569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41775745 eV
energy without entropy = -383.45680122 energy(sigma->0) = -383.43077204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4245363E-04 (-0.1476481E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1482756 magnetization
Broyden mixing:
rms(total) = 0.24913E-03 rms(broyden)= 0.24906E-03
rms(prec ) = 0.27542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7403
8.5982 5.9165 3.4706 2.4428 2.4428 1.5431 1.5431 1.6412 1.1033 1.1033
1.1057 1.1057 1.0871 1.0871 0.9625 0.9625 0.9413 0.9413 0.9183 0.4534
0.4534 0.7379 0.6033 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.70698552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35586569
PAW double counting = 18958.06851373 -18813.61307208
entropy T*S EENTRO = 0.03904224
eigenvalues EBANDS = -2132.84487428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41779990 eV
energy without entropy = -383.45684214 energy(sigma->0) = -383.43081398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4489675E-04 (-0.2427901E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1483192 magnetization
Broyden mixing:
rms(total) = 0.15226E-03 rms(broyden)= 0.15120E-03
rms(prec ) = 0.16659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
8.7012 6.0679 3.7204 2.5238 2.5238 1.7444 1.4486 1.4486 1.0919 1.0919
1.0020 1.0020 1.1230 1.1230 1.0254 1.0254 1.0019 1.0019 0.8924 0.8924
0.4534 0.4534 0.7376 0.6033 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.71774992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35577736
PAW double counting = 18958.00901622 -18813.55352667
entropy T*S EENTRO = 0.03903985
eigenvalues EBANDS = -2132.83411196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41784480 eV
energy without entropy = -383.45688465 energy(sigma->0) = -383.43085808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1304584E-04 (-0.6033523E-07)
number of electron 184.0000094 magnetization
augmentation part 6.1483110 magnetization
Broyden mixing:
rms(total) = 0.82062E-04 rms(broyden)= 0.81842E-04
rms(prec ) = 0.92784E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
8.7517 6.4210 4.1270 2.6130 2.6130 1.9065 1.4099 1.4099 1.1798 1.1798
1.1705 1.1705 1.2356 1.2356 1.0040 1.0040 0.4534 0.4534 0.9810 0.9810
0.8927 0.8927 0.8173 0.7404 0.6033 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.72363161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35589831
PAW double counting = 18958.05951631 -18813.60409341
entropy T*S EENTRO = 0.03903940
eigenvalues EBANDS = -2132.82829717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41785785 eV
energy without entropy = -383.45689724 energy(sigma->0) = -383.43087098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1215015E-04 (-0.6658557E-07)
number of electron 184.0000094 magnetization
augmentation part 6.1482879 magnetization
Broyden mixing:
rms(total) = 0.94268E-04 rms(broyden)= 0.94212E-04
rms(prec ) = 0.10149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7657
8.8221 6.7211 4.3669 2.7695 2.5145 1.9758 1.4560 1.4560 1.0789 1.0789
1.3429 1.3098 1.0686 1.0686 1.0743 1.0743 0.9866 0.9866 0.4534 0.4534
0.9211 0.9211 0.9242 0.9059 0.7369 0.6033 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.72856437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35600237
PAW double counting = 18958.12156853 -18813.66617173
entropy T*S EENTRO = 0.03904027
eigenvalues EBANDS = -2132.82345538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41787000 eV
energy without entropy = -383.45691026 energy(sigma->0) = -383.43088342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5473787E-05 (-0.1871544E-07)
number of electron 184.0000094 magnetization
augmentation part 6.1482879 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.04200473
-Hartree energ DENC = -20982.72766386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35585828
PAW double counting = 18958.10766450 -18813.65221592
entropy T*S EENTRO = 0.03903965
eigenvalues EBANDS = -2132.82426844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41787547 eV
energy without entropy = -383.45691512 energy(sigma->0) = -383.43088869
--------------------------------------------------------------------------------------------------------
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 -57.5585 2 -57.3922 3 -57.9493 4 -57.6650 5 -57.5576
6 -58.0381 7 -93.0325 8 -93.4999 9 -92.9916 10 -92.7340
11 -92.7119 12 -93.1961 13 -93.5952 14 -93.1609 15 -92.7811
16 -92.8875 17 -79.3383 18 -79.6661 19 -80.4071 20 -80.2244
21 -79.5684 22 -79.8537 23 -80.5247 24 -80.3053 25 -71.9061
26 -72.1532 27 -72.1654 28 -71.9390 29 -72.4394 30 -72.2219
31 -41.6737 32 -41.5793 33 -43.3829 34 -41.1889 35 -41.1453
36 -41.2489 37 -41.7474 38 -41.7834 39 -41.7173 40 -44.7317
41 -44.6707 42 -39.6913 43 -39.6779 44 -39.6935 45 -39.6967
46 -39.6719 47 -39.7593 48 -42.8522 49 -42.8748 50 -42.8264
51 -42.9086 52 -41.8002 53 -41.7145 54 -43.5994 55 -41.4040
56 -41.3665 57 -41.5199 58 -41.8319 59 -41.8618 60 -41.8104
61 -44.8463 62 -44.7419 63 -39.9279 64 -39.8988 65 -39.8105
66 -39.8128 67 -39.7776 68 -39.8661 69 -43.1489 70 -43.1461
71 -42.9485 72 -42.9704
E-fermi : -5.1151 XC(G=0): -1.0279 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0835 2.00000
2 -24.9831 2.00000
3 -24.5284 2.00000
4 -24.4279 2.00000
5 -24.2131 2.00000
6 -24.0265 2.00000
7 -23.7031 2.00000
8 -23.4943 2.00000
9 -20.6401 2.00000
10 -20.4676 2.00000
11 -20.3607 2.00000
12 -20.2659 2.00000
13 -19.5669 2.00000
14 -19.4749 2.00000
15 -17.3245 2.00000
16 -17.2073 2.00000
17 -16.8406 2.00000
18 -16.6749 2.00000
19 -16.4369 2.00000
20 -16.2467 2.00000
21 -13.7443 2.00000
22 -13.5660 2.00000
23 -13.4003 2.00000
24 -13.1897 2.00000
25 -12.8155 2.00000
26 -12.7538 2.00000
27 -12.5810 2.00000
28 -12.4878 2.00000
29 -12.2869 2.00000
30 -12.0936 2.00000
31 -11.7549 2.00000
32 -11.5769 2.00000
33 -11.5425 2.00000
34 -11.3628 2.00000
35 -11.2865 2.00000
36 -11.2344 2.00000
37 -10.6119 2.00000
38 -10.4755 2.00000
39 -10.2760 2.00000
40 -10.1502 2.00000
41 -10.0386 2.00000
42 -9.9020 2.00000
43 -9.8741 2.00000
44 -9.7646 2.00000
45 -9.6813 2.00000
46 -9.6539 2.00000
47 -9.5318 2.00000
48 -9.5129 2.00000
49 -9.4210 2.00000
50 -9.3764 2.00000
51 -9.3051 2.00000
52 -9.2602 2.00000
53 -9.1563 2.00000
54 -9.0804 2.00000
55 -9.0448 2.00000
56 -8.8905 2.00000
57 -8.8417 2.00000
58 -8.6907 2.00000
59 -8.6738 2.00000
60 -8.5946 2.00000
61 -8.4700 2.00000
62 -8.4247 2.00000
63 -8.2320 2.00000
64 -8.1503 2.00000
65 -8.1346 2.00000
66 -8.0389 2.00000
67 -7.9384 2.00000
68 -7.8899 2.00000
69 -7.8809 2.00000
70 -7.7661 2.00000
71 -7.5554 2.00000
72 -7.4584 2.00000
73 -7.4321 2.00000
74 -7.3239 2.00000
75 -7.2318 2.00000
76 -7.1124 2.00000
77 -7.0257 2.00000
78 -7.0051 2.00000
79 -6.9022 2.00000
80 -6.8116 2.00000
81 -6.8005 2.00000
82 -6.7405 2.00000
83 -6.6958 2.00000
84 -6.5275 2.00000
85 -6.1297 2.00000
86 -6.0847 2.00000
87 -5.9103 2.00000
88 -5.8333 2.00000
89 -5.5755 2.00535
90 -5.3295 2.06216
91 -5.2901 2.01359
92 -5.2549 1.91890
93 -0.8434 -0.00000
94 -0.7463 -0.00000
95 -0.4118 -0.00000
96 -0.2896 -0.00000
97 -0.1924 -0.00000
98 -0.1176 -0.00000
99 -0.0332 -0.00000
100 0.0022 -0.00000
101 0.1657 -0.00000
102 0.2373 0.00000
103 0.2870 0.00000
104 0.3620 0.00000
105 0.3896 0.00000
106 0.4054 0.00000
107 0.5106 0.00000
108 0.5325 0.00000
109 0.5732 0.00000
110 0.6361 0.00000
111 0.6519 0.00000
112 0.6701 0.00000
113 0.6842 0.00000
114 0.7155 0.00000
115 0.7611 0.00000
116 0.7846 0.00000
117 0.8128 0.00000
118 0.8261 0.00000
119 0.8389 0.00000
120 0.8691 0.00000
121 0.9100 0.00000
122 0.9198 0.00000
123 0.9472 0.00000
124 1.0601 0.00000
125 1.0769 0.00000
126 1.0821 0.00000
127 1.0988 0.00000
128 1.1208 0.00000
129 1.1702 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 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 4962.79707 4139.66652 5522.56556 665.10244 -458.86622 1333.02108
Hartree 6935.15074 6275.43636 7772.13842 565.61163 -386.02489 1280.26378
E(xc) -723.90958 -724.25560 -724.04962 0.26677 -0.29603 -0.04220
Local -13889.00005-12404.75121-15262.13499 -1223.02989 823.05936 -2615.28863
n-local -65.40630 -62.81641 -64.30557 -0.11987 -0.32823 -1.37800
augment 10.94154 10.20410 10.04965 -0.35754 1.47089 -0.02702
Kinetic 2746.87070 2743.01886 2722.26342 -6.88425 21.11092 4.59878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7931252 -10.7346237 -10.7103930 0.5892893 0.1258008 1.1477926
in kB -1.7433692 -1.9109745 -1.9066610 0.1049051 0.0223950 0.2043297
external PRESSURE = -1.8536683 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
-----------------------------------------------------------------------------------------------
0.994E+02 -.310E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.118E+01 0.137E+01 0.329E+01 -.220E-04 -.142E-04 0.304E-05
0.583E+02 0.183E+03 0.279E+02 -.580E+02 -.180E+03 -.276E+02 -.323E+00 -.304E+01 -.274E+00 0.398E-04 -.113E-04 -.257E-04
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.248E+00 0.122E-04 0.368E-04 0.143E-04
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0.654E+02 -.645E+02 -.996E+02 -.626E+02 0.639E+02 0.984E+02 -.279E+01 0.562E+00 0.126E+01 -.111E-03 -.379E-04 -.116E-03
0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.220E+01 0.165E+01 0.124E+01 -.645E-05 -.139E-03 0.314E-04
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0.118E+03 0.231E+02 -.216E+02 -.118E+03 -.260E+02 0.233E+02 0.151E+00 0.287E+01 -.166E+01 0.245E-05 -.640E-04 0.338E-04
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0.509E+02 0.104E+03 0.898E+02 -.527E+02 -.104E+03 -.914E+02 0.180E+01 0.239E+00 0.153E+01 -.126E-03 0.153E-03 0.291E-04
0.716E+02 0.113E+03 -.102E+03 -.732E+02 -.113E+03 0.103E+03 0.137E+01 0.183E+00 -.222E+01 -.990E-05 0.506E-04 0.182E-04
-.840E+02 -.648E+02 0.262E+03 0.120E+03 0.621E+02 -.272E+03 -.360E+02 0.275E+01 0.104E+02 0.126E-03 -.266E-04 -.362E-04
0.786E+02 -.559E+02 -.103E+03 -.855E+02 0.530E+02 0.121E+03 0.686E+01 0.288E+01 -.177E+02 0.815E-05 0.313E-04 -.135E-03
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.868E+01 -.170E+01 0.132E-04 -.118E-03 0.175E-04
0.235E+03 -.228E+03 -.519E+02 -.219E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.858E+01 0.182E-04 -.158E-03 0.117E-03
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0.235E+02 -.122E+03 0.754E+02 -.380E+02 0.123E+03 -.809E+02 0.144E+02 -.843E+00 0.539E+01 -.216E-03 0.227E-03 -.251E-03
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-.708E+02 0.799E+02 -.213E+03 0.579E+02 -.851E+02 0.218E+03 0.131E+02 0.522E+01 -.537E+01 0.437E-04 0.445E-04 -.545E-04
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0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.133E-04 0.524E-05 0.511E-05
0.941E+01 -.738E+02 -.427E+02 -.827E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.337E-05 -.508E-05 0.792E-05
0.456E+02 -.465E+02 0.775E+02 -.517E+02 0.498E+02 -.814E+02 0.613E+01 -.336E+01 0.394E+01 0.145E-04 -.748E-05 -.489E-05
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.820E-05 -.921E-05 -.956E-05
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0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.705E-05 -.784E-05 -.766E-05
0.720E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.295E-05 0.398E-05 0.106E-05
0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.167E-05 0.103E-04 0.116E-04
0.314E+01 0.677E+02 0.277E+02 0.120E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.200E-05 0.783E-05 -.563E-06
0.645E+02 -.601E+02 0.933E+02 -.691E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.566E+01 -.438E-05 -.920E-05 -.151E-04
0.113E+03 0.280E+00 -.450E+02 -.121E+03 -.215E+01 0.484E+02 0.736E+01 0.187E+01 -.337E+01 -.255E-04 -.242E-04 0.346E-04
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0.899E+01 -.628E+02 -.273E+02 -.905E+01 0.653E+02 0.292E+02 0.555E-01 -.245E+01 -.189E+01 0.544E-04 0.237E-04 -.307E-04
-.108E+02 0.411E+02 -.876E+01 0.124E+02 -.432E+02 0.104E+02 -.150E+01 0.211E+01 -.161E+01 0.110E-04 0.620E-04 -.383E-04
-.543E+01 0.231E+02 0.574E+02 0.555E+01 -.239E+02 -.604E+02 -.141E+00 0.719E+00 0.299E+01 0.416E-04 0.611E-04 0.390E-04
0.268E+02 0.601E+02 -.172E+01 -.287E+02 -.622E+02 0.466E+00 0.195E+01 0.205E+01 0.126E+01 0.205E-04 -.469E-04 -.704E-04
-.157E+02 0.442E+02 -.322E+02 0.181E+02 -.456E+02 0.335E+02 -.247E+01 0.146E+01 -.123E+01 0.831E-04 -.229E-04 -.519E-04
0.866E+02 -.191E+02 -.263E+02 -.933E+02 0.214E+02 0.252E+02 0.673E+01 -.224E+01 0.113E+01 -.210E-03 0.939E-04 -.449E-04
-.181E+02 -.432E+02 -.790E+02 0.214E+02 0.474E+02 0.837E+02 -.338E+01 -.421E+01 -.472E+01 0.128E-03 0.163E-03 0.140E-03
-.399E+02 -.375E+02 0.696E+02 0.448E+02 0.396E+02 -.743E+02 -.499E+01 -.206E+01 0.471E+01 -.152E-03 -.471E-04 0.113E-03
0.451E+01 -.545E+02 -.594E+02 -.351E+01 0.576E+02 0.657E+02 -.113E+01 -.317E+01 -.636E+01 -.279E-04 -.782E-04 -.206E-03
-.212E+02 -.107E+02 -.860E+02 0.206E+02 0.108E+02 0.913E+02 0.582E+00 -.878E-01 -.523E+01 -.159E-04 -.320E-05 -.391E-05
-.946E+02 0.160E+02 -.776E+01 0.996E+02 -.178E+02 0.692E+01 -.490E+01 0.183E+01 0.849E+00 -.266E-04 -.787E-05 -.901E-05
-.376E+02 -.629E+02 0.754E+02 0.407E+02 0.698E+02 -.784E+02 -.303E+01 -.685E+01 0.293E+01 -.189E-04 -.225E-04 -.169E-04
0.128E+02 -.505E+01 -.829E+02 -.128E+02 0.410E+01 0.881E+02 0.926E-01 0.101E+01 -.527E+01 -.100E-04 0.330E-06 -.121E-04
0.356E+02 0.251E+02 0.233E+01 -.387E+02 -.289E+02 -.463E+01 0.314E+01 0.379E+01 0.237E+01 -.570E-04 0.630E-05 -.585E-04
0.388E+02 -.675E+02 -.109E+02 -.409E+02 0.722E+02 0.101E+02 0.218E+01 -.478E+01 0.853E+00 -.267E-04 -.277E-04 -.255E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.171E+00 -.493E+01 0.213E+01 -.379E-05 -.471E-04 0.139E-04
0.376E+01 -.359E+02 -.736E+02 -.353E+01 0.364E+02 0.789E+02 -.227E+00 -.559E+00 -.532E+01 -.374E-05 -.266E-04 0.172E-04
0.616E+02 -.156E+02 -.398E+00 -.663E+02 0.133E+02 -.709E+00 0.475E+01 0.232E+01 0.111E+01 0.155E-05 -.311E-04 0.367E-05
-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.842E-05 -.380E-04 -.203E-04
-.376E+02 -.904E+02 -.711E+02 0.380E+02 0.964E+02 0.767E+02 -.332E+00 -.603E+01 -.568E+01 -.185E-04 -.193E-04 0.245E-04
-.475E+02 0.152E+02 0.515E+02 0.482E+02 -.154E+02 -.545E+02 -.716E+00 0.161E+00 0.298E+01 0.230E-05 0.261E-04 -.463E-06
-.722E+02 0.258E+02 -.192E+02 0.747E+02 -.266E+02 0.210E+02 -.245E+01 0.846E+00 -.171E+01 -.692E-05 0.110E-04 0.229E-05
0.365E+02 0.452E+02 0.271E+00 -.392E+02 -.465E+02 0.716E+00 0.262E+01 0.134E+01 -.977E+00 -.221E-04 0.253E-04 0.893E-05
0.600E+01 0.217E+01 0.533E+02 -.655E+01 -.355E+00 -.558E+02 0.541E+00 -.179E+01 0.250E+01 -.179E-04 0.402E-04 0.178E-05
0.351E+02 -.175E+01 -.292E+02 -.374E+02 0.372E+01 0.294E+02 0.232E+01 -.200E+01 -.178E+00 0.779E-05 0.159E-04 -.179E-04
0.176E+02 0.580E+02 -.253E+02 -.187E+02 -.608E+02 0.257E+02 0.111E+01 0.286E+01 -.370E+00 0.857E-05 0.131E-04 -.108E-04
-.293E+02 -.577E+02 -.559E+02 0.306E+02 0.646E+02 0.576E+02 -.133E+01 -.689E+01 -.171E+01 0.432E-05 0.225E-04 -.877E-05
-.765E+02 0.574E+02 -.454E+02 0.822E+02 -.616E+02 0.469E+02 -.569E+01 0.414E+01 -.151E+01 0.151E-04 0.132E-05 -.121E-04
-.708E+02 0.118E+02 0.649E+02 0.759E+02 -.103E+02 -.697E+02 -.514E+01 -.155E+01 0.476E+01 0.560E-04 0.544E-04 -.329E-04
-.356E+02 0.835E+02 -.330E+02 0.375E+02 -.889E+02 0.373E+02 -.195E+01 0.538E+01 -.432E+01 0.186E-04 -.174E-04 0.647E-04
-----------------------------------------------------------------------------------------------
0.383E+02 -.578E+02 -.327E+02 0.121E-12 -.796E-12 -.249E-12 -.383E+02 0.578E+02 0.327E+02 0.698E-03 0.597E-03 -.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38816 10.54561 4.83736 -0.009153 0.003227 0.001324
7.94646 7.94189 4.10539 -0.008924 -0.003692 -0.000810
4.04078 9.12047 3.35673 -0.002552 -0.000915 -0.001908
19.42498 12.77424 7.35177 0.036211 -0.015045 -0.012056
16.54564 11.62435 7.39363 0.052831 -0.078092 0.088367
17.92044 15.51330 7.35049 0.006603 0.003425 -0.001991
8.00559 9.80566 4.21071 0.013135 -0.003552 0.007584
4.98708 10.71433 3.62286 0.011529 0.013977 -0.006964
10.74798 10.79015 5.35142 0.028977 -0.006022 0.012684
13.41431 9.49421 5.35342 -0.096491 0.071197 -0.086741
11.17911 8.44623 7.21921 -0.026231 0.040402 0.020520
18.24583 11.49792 6.63847 -0.025703 0.037921 0.094799
19.34774 14.50484 6.67847 0.030549 0.041720 0.017359
19.14458 8.44223 6.58055 -0.078016 -0.036728 -0.088879
17.19665 6.41529 5.52458 0.052652 -0.192901 -0.083802
17.04356 7.33194 8.45185 -0.247567 -0.059968 -0.432050
8.38342 10.46595 2.74305 -0.005298 -0.005757 -0.015386
9.20412 10.21206 5.27505 -0.043955 -0.001269 -0.008064
5.72110 11.23284 2.20838 -0.007732 -0.003543 0.009699
3.92642 11.93646 4.02766 0.001981 -0.007191 0.003759
18.15720 11.66249 4.99504 -0.025395 -0.015378 -0.006694
18.82626 9.99956 6.99768 0.038429 -0.009490 0.021693
19.21772 14.28884 5.02233 -0.001874 -0.007781 -0.015902
20.77706 15.33180 6.91361 -0.006168 0.020690 0.005904
11.78570 9.52958 5.97765 0.068682 -0.007239 -0.043616
10.30568 9.20358 8.50016 -0.009882 -0.011629 -0.002892
14.04365 11.10203 5.42325 -0.064077 0.015204 -0.060678
17.78328 7.39651 6.84798 0.051755 0.128865 0.301678
18.09874 7.70688 9.74771 0.222124 0.051037 0.172645
18.24586 5.15782 4.96208 -0.070127 0.076747 0.003541
6.03941 9.97326 5.71451 0.003579 0.004421 -0.004478
6.62345 11.56251 5.19979 0.000442 -0.005594 -0.005954
7.61834 10.86988 2.28179 0.006434 -0.004311 0.000689
7.79176 7.48174 5.09274 -0.003112 -0.004383 0.003726
8.89796 7.56111 3.70412 0.001344 -0.003022 -0.000462
7.14305 7.60028 3.43475 0.001793 0.001639 0.002028
3.24537 9.24519 2.60598 -0.000006 0.000351 -0.000927
3.57451 8.76625 4.28959 -0.001074 0.000070 0.000762
4.71263 8.32431 3.00241 -0.000837 -0.007217 -0.001144
5.16588 11.69434 1.56037 -0.006744 0.003222 -0.001081
3.07490 11.68960 4.41859 -0.002075 -0.008923 0.004624
11.24059 11.18937 4.00401 -0.008775 0.000408 -0.003240
10.71551 11.96679 6.26775 -0.003788 0.002666 0.002253
14.14500 8.45909 6.14845 0.020037 -0.010151 0.007848
13.48660 9.14485 3.90275 -0.021859 -0.052920 0.006838
10.23635 7.46454 6.61387 -0.018054 -0.027540 0.001060
12.36457 7.76271 7.80627 0.010471 -0.010173 0.004411
9.35714 9.53359 8.33442 0.018006 -0.005352 0.002665
10.78627 9.81229 9.15919 -0.008910 -0.000609 -0.006729
14.76448 11.38760 4.76101 -0.040052 -0.037595 -0.015510
14.21351 11.54074 6.32605 -0.120814 0.013708 -0.073246
19.29521 12.80147 8.44710 0.016379 0.005614 0.004882
20.44533 12.39789 7.16523 0.057936 0.025580 0.005907
18.53242 12.50485 4.66278 -0.001371 0.021339 -0.009024
16.53871 11.42511 8.47620 0.068425 0.058859 -0.008757
15.90920 10.86625 6.91526 0.064299 -0.004391 0.071137
16.09697 12.61371 7.21387 0.007871 -0.000231 0.028389
17.89745 16.52180 6.90920 0.002283 -0.001674 0.001007
17.98182 15.62389 8.44461 0.003402 0.001792 -0.001266
16.95842 15.03057 7.12261 -0.006760 -0.001635 -0.000516
19.45936 15.03604 4.45265 0.002044 0.003351 -0.007241
20.78681 16.03248 7.58371 0.001379 -0.011025 -0.015945
19.48884 8.34138 5.12832 0.010897 0.006191 0.015976
20.31835 8.03577 7.40151 0.031617 -0.007789 0.033999
15.94389 5.77465 6.01714 -0.007103 0.008349 0.009659
16.95168 7.27039 4.33205 -0.007623 0.030227 -0.029021
15.92510 8.32050 8.54505 0.050737 -0.034598 0.026527
16.52693 5.94228 8.62478 0.020792 0.014974 0.026438
18.29547 8.67731 9.97716 -0.017301 0.032155 0.018228
18.90880 7.12587 9.94999 0.000028 -0.020635 0.011767
18.98495 5.38156 4.29939 -0.009181 -0.008813 0.010501
18.53219 4.40317 5.58159 -0.001069 -0.004558 -0.009904
-----------------------------------------------------------------------------------
total drift: -0.029855 0.001262 0.014628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4178754711 eV
energy without entropy= -383.4569151227 energy(sigma->0) = -383.43088869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.181
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.905
10 0.679 0.984 0.238 1.901
11 0.679 0.982 0.236 1.897
12 0.666 0.964 0.338 1.968
13 0.672 0.960 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.237 1.898
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.979 0.005 4.217
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.963 2.234 0.014 3.212
27 0.966 2.233 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.241 0.014 3.218
30 0.963 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 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 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
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 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 698.701
User time (sec): 631.139
System time (sec): 67.562
Elapsed time (sec): 701.679
Maximum memory used (kb): 1305840.
Average memory used (kb): N/A
Minor page faults: 386969
Major page faults: 0
Voluntary context switches: 12652