iterations/neb0_image04_iter63_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:11:59
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.133 0.456 0.221- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.652 0.640 0.493- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.557 0.580 0.505- 57 1.10 55 1.10 56 1.10 12 1.86
6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.348- 45 1.50 44 1.50 27 1.73 25 1.73
11 0.370 0.422 0.478- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.612 0.575 0.450- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.648 0.726 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.371- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.77
17 0.277 0.520 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.562 0.144- 40 0.97 8 1.67
20 0.129 0.597 0.267- 41 0.97 8 1.67
21 0.604 0.584 0.341- 54 0.98 12 1.66
22 0.632 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.337- 61 0.97 13 1.68
24 0.695 0.769 0.463- 62 0.96 13 1.67
25 0.390 0.476 0.394- 10 1.73 9 1.75 11 1.76
26 0.341 0.460 0.564- 48 1.02 49 1.02 11 1.73
27 0.461 0.556 0.346- 50 1.01 51 1.02 10 1.73
28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.77
29 0.605 0.385 0.653- 70 1.01 69 1.02 16 1.72
30 0.610 0.258 0.333- 71 1.02 72 1.02 15 1.73
31 0.200 0.499 0.378- 1 1.10
32 0.219 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.294 0.377 0.245- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.198- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.293- 20 0.97
42 0.372 0.561 0.264- 9 1.48
43 0.355 0.599 0.416- 9 1.49
44 0.470 0.426 0.403- 10 1.50
45 0.445 0.451 0.253- 10 1.50
46 0.339 0.373 0.439- 11 1.49
47 0.410 0.389 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.311- 27 1.01
51 0.462 0.581 0.406- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.687 0.623 0.481- 4 1.10
54 0.618 0.624 0.315- 21 0.98
55 0.558 0.575 0.578- 5 1.10
56 0.538 0.539 0.478- 5 1.10
57 0.540 0.627 0.489- 5 1.10
58 0.598 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.477- 6 1.10
61 0.651 0.751 0.299- 23 0.97
62 0.695 0.803 0.509- 24 0.96
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.49
66 0.567 0.364 0.291- 15 1.49
67 0.532 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.632 0.356 0.667- 29 1.01
71 0.634 0.269 0.288- 30 1.02
72 0.619 0.219 0.373- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.211266170 0.527572840 0.318690350
0.262868520 0.396673770 0.271548420
0.132809630 0.456419330 0.220841920
0.652276160 0.639639710 0.493238900
0.557138620 0.580408710 0.505408270
0.599347370 0.775552790 0.491941990
0.264802760 0.489842410 0.277129210
0.164410450 0.536098150 0.238335400
0.355844710 0.540404350 0.353626510
0.443024570 0.474165030 0.348107290
0.370461100 0.422264310 0.478087540
0.612390320 0.575406870 0.449619490
0.647697960 0.726020110 0.447555550
0.640644850 0.421852580 0.442542800
0.574991640 0.321246690 0.371127120
0.570163750 0.365856230 0.566626530
0.276953890 0.520296620 0.177613700
0.304287390 0.512074980 0.348002350
0.188558270 0.562478530 0.144171250
0.129087470 0.596552940 0.267291700
0.604482840 0.583983230 0.340717960
0.632273880 0.500232700 0.470445530
0.643979680 0.713937640 0.337177760
0.694519810 0.769267430 0.462952090
0.390004850 0.476250990 0.394143200
0.341315120 0.460035410 0.563531910
0.460593480 0.556392140 0.346059840
0.594719130 0.370566510 0.459768410
0.605256910 0.385042170 0.653454730
0.609717590 0.258299370 0.333183730
0.199646190 0.499460200 0.377549320
0.219423670 0.578396620 0.342396740
0.252032630 0.543133800 0.148367130
0.257400030 0.373361380 0.337054220
0.294488630 0.377365950 0.244718350
0.236137220 0.380100920 0.226361890
0.106353340 0.463057660 0.170820800
0.117118630 0.439299500 0.283203760
0.154813190 0.416023930 0.197517900
0.169800180 0.585695570 0.101148060
0.100615680 0.583086670 0.292626230
0.372349680 0.560538110 0.264274660
0.355090530 0.598584130 0.415720300
0.469708750 0.426296350 0.403322680
0.445092700 0.450925520 0.253455780
0.339155720 0.372655580 0.438568010
0.410233320 0.388566820 0.516964420
0.309751630 0.476319880 0.552302500
0.356957560 0.491079720 0.607428350
0.488607570 0.566945160 0.310849270
0.461667600 0.580501630 0.405895650
0.647283440 0.640962610 0.566082090
0.686866780 0.622997320 0.481499760
0.618285010 0.623847130 0.314963230
0.558374140 0.575268090 0.578242020
0.537771450 0.538550430 0.477853140
0.540033310 0.627284820 0.488796140
0.598499750 0.826108700 0.462859420
0.601586720 0.781306280 0.564822520
0.567057990 0.751787840 0.477419260
0.650749960 0.751468350 0.298650860
0.694748330 0.802588740 0.509197930
0.651790300 0.416814860 0.345526310
0.679573510 0.400572540 0.497410430
0.533274120 0.289194070 0.403960850
0.566841000 0.363956830 0.291371790
0.532431430 0.414200130 0.573907090
0.553493700 0.295979700 0.577773450
0.611570650 0.433881350 0.667668100
0.632334970 0.356353520 0.666820380
0.634091770 0.268650460 0.288318530
0.618686130 0.219299470 0.373177360
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)
0.21126617 0.52757284 0.31869035
0.26286852 0.39667377 0.27154842
0.13280963 0.45641933 0.22084192
0.65227616 0.63963971 0.49323890
0.55713862 0.58040871 0.50540827
0.59934737 0.77555279 0.49194199
0.26480276 0.48984241 0.27712921
0.16441045 0.53609815 0.23833540
0.35584471 0.54040435 0.35362651
0.44302457 0.47416503 0.34810729
0.37046110 0.42226431 0.47808754
0.61239032 0.57540687 0.44961949
0.64769796 0.72602011 0.44755555
0.64064485 0.42185258 0.44254280
0.57499164 0.32124669 0.37112712
0.57016375 0.36585623 0.56662653
0.27695389 0.52029662 0.17761370
0.30428739 0.51207498 0.34800235
0.18855827 0.56247853 0.14417125
0.12908747 0.59655294 0.26729170
0.60448284 0.58398323 0.34071796
0.63227388 0.50023270 0.47044553
0.64397968 0.71393764 0.33717776
0.69451981 0.76926743 0.46295209
0.39000485 0.47625099 0.39414320
0.34131512 0.46003541 0.56353191
0.46059348 0.55639214 0.34605984
0.59471913 0.37056651 0.45976841
0.60525691 0.38504217 0.65345473
0.60971759 0.25829937 0.33318373
0.19964619 0.49946020 0.37754932
0.21942367 0.57839662 0.34239674
0.25203263 0.54313380 0.14836713
0.25740003 0.37336138 0.33705422
0.29448863 0.37736595 0.24471835
0.23613722 0.38010092 0.22636189
0.10635334 0.46305766 0.17082080
0.11711863 0.43929950 0.28320376
0.15481319 0.41602393 0.19751790
0.16980018 0.58569557 0.10114806
0.10061568 0.58308667 0.29262623
0.37234968 0.56053811 0.26427466
0.35509053 0.59858413 0.41572030
0.46970875 0.42629635 0.40332268
0.44509270 0.45092552 0.25345578
0.33915572 0.37265558 0.43856801
0.41023332 0.38856682 0.51696442
0.30975163 0.47631988 0.55230250
0.35695756 0.49107972 0.60742835
0.48860757 0.56694516 0.31084927
0.46166760 0.58050163 0.40589565
0.64728344 0.64096261 0.56608209
0.68686678 0.62299732 0.48149976
0.61828501 0.62384713 0.31496323
0.55837414 0.57526809 0.57824202
0.53777145 0.53855043 0.47785314
0.54003331 0.62728482 0.48879614
0.59849975 0.82610870 0.46285942
0.60158672 0.78130628 0.56482252
0.56705799 0.75178784 0.47741926
0.65074996 0.75146835 0.29865086
0.69474833 0.80258874 0.50919793
0.65179030 0.41681486 0.34552631
0.67957351 0.40057254 0.49741043
0.53327412 0.28919407 0.40396085
0.56684100 0.36395683 0.29137179
0.53243143 0.41420013 0.57390709
0.55349370 0.29597970 0.57777345
0.61157065 0.43388135 0.66766810
0.63233497 0.35635352 0.66682038
0.63409177 0.26865046 0.28831853
0.61868613 0.21929947 0.37317736
position of ions in cartesian coordinates (Angst):
6.33798510 10.55145680 4.78035525
7.88605560 7.93347540 4.07322630
3.98428890 9.12838660 3.31262880
19.56828480 12.79279420 7.39858350
16.71415860 11.60817420 7.58112405
17.98042110 15.51105580 7.37912985
7.94408280 9.79684820 4.15693815
4.93231350 10.72196300 3.57503100
10.67534130 10.80808700 5.30439765
13.29073710 9.48330060 5.22160935
11.11383300 8.44528620 7.17131310
18.37170960 11.50813740 6.74429235
19.43093880 14.52040220 6.71333325
19.21934550 8.43705160 6.63814200
17.24974920 6.42493380 5.56690680
17.10491250 7.31712460 8.49939795
8.30861670 10.40593240 2.66420550
9.12862170 10.24149960 5.22003525
5.65674810 11.24957060 2.16256875
3.87262410 11.93105880 4.00937550
18.13448520 11.67966460 5.11076940
18.96821640 10.00465400 7.05668295
19.31939040 14.27875280 5.05766640
20.83559430 15.38534860 6.94428135
11.70014550 9.52501980 5.91214800
10.23945360 9.20070820 8.45297865
13.81780440 11.12784280 5.19089760
17.84157390 7.41133020 6.89652615
18.15770730 7.70084340 9.80182095
18.29152770 5.16598740 4.99775595
5.98938570 9.98920400 5.66323980
6.58271010 11.56793240 5.13595110
7.56097890 10.86267600 2.22550695
7.72200090 7.46722760 5.05581330
8.83465890 7.54731900 3.67077525
7.08411660 7.60201840 3.39542835
3.19060020 9.26115320 2.56231200
3.51355890 8.78599000 4.24805640
4.64439570 8.32047860 2.96276850
5.09400540 11.71391140 1.51722090
3.01847040 11.66173340 4.38939345
11.17049040 11.21076220 3.96411990
10.65271590 11.97168260 6.23580450
14.09126250 8.52592700 6.04984020
13.35278100 9.01851040 3.80183670
10.17467160 7.45311160 6.57852015
12.30699960 7.77133640 7.75446630
9.29254890 9.52639760 8.28453750
10.70872680 9.82159440 9.11142525
14.65822710 11.33890320 4.66273905
13.85002800 11.61003260 6.08843475
19.41850320 12.81925220 8.49123135
20.60600340 12.45994640 7.22249640
18.54855030 12.47694260 4.72444845
16.75122420 11.50536180 8.67363030
16.13314350 10.77100860 7.16779710
16.20099930 12.54569640 7.33194210
17.95499250 16.52217400 6.94289130
18.04760160 15.62612560 8.47233780
17.01173970 15.03575680 7.16128890
19.52249880 15.02936700 4.47976290
20.84244990 16.05177480 7.63796895
19.55370900 8.33629720 5.18289465
20.38720530 8.01145080 7.46115645
15.99822360 5.78388140 6.05941275
17.00523000 7.27913660 4.37057685
15.97294290 8.28400260 8.60860635
16.60481100 5.91959400 8.66660175
18.34711950 8.67762700 10.01502150
18.97004910 7.12707040 10.00230570
19.02275310 5.37300920 4.32477795
18.56058390 4.38598940 5.59766040
--------------------------------------------------------------------------------------------------------
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 2379
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448671E+04 (-0.4421161E+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 = 14375.89003459
-Hartree energ DENC = -19892.81469316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90572826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01500923
eigenvalues EBANDS = -1104.17475960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.67127151 eV
energy without entropy = 1448.65626228 energy(sigma->0) = 1448.66626843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217759E+04 (-0.1140616E+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 = 14375.89003459
-Hartree energ DENC = -19892.81469316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90572826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04927379
eigenvalues EBANDS = -2321.96849898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.91179668 eV
energy without entropy = 230.86252289 energy(sigma->0) = 230.89537208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5954221E+03 (-0.5921535E+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 = 14375.89003459
-Hartree energ DENC = -19892.81469316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90572826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03153946
eigenvalues EBANDS = -2917.37283052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.51026918 eV
energy without entropy = -364.54180864 energy(sigma->0) = -364.52078233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6896910E+02 (-0.6871770E+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 = 14375.89003459
-Hartree energ DENC = -19892.81469316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90572826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03644432
eigenvalues EBANDS = -2986.34683792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47937173 eV
energy without entropy = -433.51581605 energy(sigma->0) = -433.49151983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1544058E+01 (-0.1541546E+01)
number of electron 184.0000045 magnetization
augmentation part 8.2886270 magnetization
Broyden mixing:
rms(total) = 0.42670E+01 rms(broyden)= 0.42646E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -19892.81469316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90572826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03710639
eigenvalues EBANDS = -2987.89155826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02343000 eV
energy without entropy = -435.06053639 energy(sigma->0) = -435.03579880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599670E+02 (-0.1490170E+02)
number of electron 184.0000036 magnetization
augmentation part 6.3881920 magnetization
Broyden mixing:
rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20321.78002683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23387133
PAW double counting = 10134.50888846 -9989.02506633
entropy T*S EENTRO = 0.03332534
eigenvalues EBANDS = -2533.12945813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02672598 eV
energy without entropy = -389.06005132 energy(sigma->0) = -389.03783443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3481906E+01 (-0.1301795E+01)
number of electron 184.0000036 magnetization
augmentation part 6.0987527 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20464.31187271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43818007
PAW double counting = 15039.45388714 -14894.68695936
entropy T*S EENTRO = 0.02283573
eigenvalues EBANDS = -2394.59263086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54481981 eV
energy without entropy = -385.56765553 energy(sigma->0) = -385.55243171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1468769E+01 (-0.1963357E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1915554 magnetization
Broyden mixing:
rms(total) = 0.42879E+00 rms(broyden)= 0.42874E+00
rms(prec ) = 0.44809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2764 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20538.05867118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44866817
PAW double counting = 17271.20931827 -17126.65743915
entropy T*S EENTRO = 0.03440211
eigenvalues EBANDS = -2323.18406891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07605050 eV
energy without entropy = -384.11045262 energy(sigma->0) = -384.08751788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5591357E+00 (-0.1040170E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1679897 magnetization
Broyden mixing:
rms(total) = 0.10278E+00 rms(broyden)= 0.10264E+00
rms(prec ) = 0.12278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.3201 1.0539 1.0539 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20621.56076949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59732418
PAW double counting = 18949.45802596 -18805.20505418
entropy T*S EENTRO = 0.03270209
eigenvalues EBANDS = -2242.97088357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51691481 eV
energy without entropy = -383.54961690 energy(sigma->0) = -383.52781551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6416863E-01 (-0.1209971E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1572258 magnetization
Broyden mixing:
rms(total) = 0.90461E-01 rms(broyden)= 0.90409E-01
rms(prec ) = 0.10719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.2912 1.1767 0.9110 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20640.92504687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14993177
PAW double counting = 19036.41698932 -18892.14251713
entropy T*S EENTRO = 0.04480410
eigenvalues EBANDS = -2224.12864755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45274618 eV
energy without entropy = -383.49755028 energy(sigma->0) = -383.46768088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1475263E-01 (-0.1024177E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1506371 magnetization
Broyden mixing:
rms(total) = 0.89147E-01 rms(broyden)= 0.88951E-01
rms(prec ) = 0.10550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.1644 1.6530 1.0642 1.0642 0.5908 0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20650.77008468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30488304
PAW double counting = 19029.43077676 -18885.11361146
entropy T*S EENTRO = 0.04072361
eigenvalues EBANDS = -2214.46242101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43799356 eV
energy without entropy = -383.47871716 energy(sigma->0) = -383.45156809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2486690E-01 (-0.1523838E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1523237 magnetization
Broyden mixing:
rms(total) = 0.67157E-01 rms(broyden)= 0.66902E-01
rms(prec ) = 0.81553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
2.0871 2.0871 1.1450 1.1450 0.8965 0.4407 0.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20664.70853500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52339313
PAW double counting = 19009.22539560 -18864.85682737
entropy T*S EENTRO = 0.04574445
eigenvalues EBANDS = -2200.77403766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41312666 eV
energy without entropy = -383.45887111 energy(sigma->0) = -383.42837481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4849221E-02 (-0.2540598E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1508066 magnetization
Broyden mixing:
rms(total) = 0.84171E-01 rms(broyden)= 0.83944E-01
rms(prec ) = 0.97313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.5573 2.5573 1.0906 1.0906 0.8561 0.6759 0.6759 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20677.20234765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73998993
PAW double counting = 19013.96868713 -18869.56715788
entropy T*S EENTRO = 0.04338843
eigenvalues EBANDS = -2188.52257757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40827744 eV
energy without entropy = -383.45166586 energy(sigma->0) = -383.42274025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1889754E-01 (-0.2921566E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1483938 magnetization
Broyden mixing:
rms(total) = 0.47261E-01 rms(broyden)= 0.47200E-01
rms(prec ) = 0.54903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.6370 2.6370 1.0993 1.0993 0.9405 0.6968 0.6968 0.4623 0.4623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20696.67952168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06780188
PAW double counting = 19012.12161670 -18867.68792137
entropy T*S EENTRO = 0.04466360
eigenvalues EBANDS = -2169.38775921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38937990 eV
energy without entropy = -383.43404350 energy(sigma->0) = -383.40426776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1257531E-02 (-0.1368210E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1474376 magnetization
Broyden mixing:
rms(total) = 0.24874E-01 rms(broyden)= 0.24820E-01
rms(prec ) = 0.31288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
2.9720 2.5535 1.1057 1.1057 1.0092 0.7819 0.7819 0.5923 0.5923 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20703.52266487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13333685
PAW double counting = 18989.94702992 -18845.50601513
entropy T*S EENTRO = 0.04698554
eigenvalues EBANDS = -2162.62104992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39063743 eV
energy without entropy = -383.43762296 energy(sigma->0) = -383.40629927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4396697E-02 (-0.4218840E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1469200 magnetization
Broyden mixing:
rms(total) = 0.15025E-01 rms(broyden)= 0.14998E-01
rms(prec ) = 0.21017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
3.3306 2.5276 1.2038 1.2038 1.1204 0.8086 0.8086 0.7815 0.7815 0.4941
0.4941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20710.06434816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19537982
PAW double counting = 18975.41712198 -18830.96634110
entropy T*S EENTRO = 0.04860604
eigenvalues EBANDS = -2156.15719288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39503412 eV
energy without entropy = -383.44364016 energy(sigma->0) = -383.41123614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9696125E-02 (-0.4939357E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1468314 magnetization
Broyden mixing:
rms(total) = 0.19610E-01 rms(broyden)= 0.19551E-01
rms(prec ) = 0.23682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
3.4414 2.5050 1.2694 1.2694 0.9053 0.9053 0.8294 0.8294 0.9910 0.8863
0.4889 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20718.67946192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26188840
PAW double counting = 18959.13361481 -18814.67841023
entropy T*S EENTRO = 0.05187617
eigenvalues EBANDS = -2147.62597766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40473025 eV
energy without entropy = -383.45660642 energy(sigma->0) = -383.42202231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6734669E-02 (-0.3730405E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1460664 magnetization
Broyden mixing:
rms(total) = 0.94241E-02 rms(broyden)= 0.93869E-02
rms(prec ) = 0.12329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
4.1209 2.5872 2.0229 0.9763 0.9763 1.1609 0.9782 0.9782 0.7122 0.7122
0.7949 0.4900 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20722.53507293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28416099
PAW double counting = 18959.45056688 -18814.99533406
entropy T*S EENTRO = 0.05159802
eigenvalues EBANDS = -2143.79912400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41146492 eV
energy without entropy = -383.46306294 energy(sigma->0) = -383.42866426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7193844E-02 (-0.1987789E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1461165 magnetization
Broyden mixing:
rms(total) = 0.17656E-01 rms(broyden)= 0.17629E-01
rms(prec ) = 0.19377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
4.3966 2.5592 2.1737 1.1953 1.0228 1.0228 0.9172 0.9172 0.7412 0.7412
0.6472 0.6472 0.4782 0.4782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20727.21845445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30549853
PAW double counting = 18952.57436236 -18808.11719897
entropy T*S EENTRO = 0.05088797
eigenvalues EBANDS = -2139.14549439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41865876 eV
energy without entropy = -383.46954674 energy(sigma->0) = -383.43562142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1015369E-02 (-0.6978376E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1461995 magnetization
Broyden mixing:
rms(total) = 0.12875E-01 rms(broyden)= 0.12866E-01
rms(prec ) = 0.14350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
4.4938 2.5030 2.2253 1.1262 1.1262 1.1609 1.0728 1.0728 0.7495 0.7495
0.6613 0.6613 0.5147 0.5074 0.5074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20728.29479607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31251904
PAW double counting = 18952.10120433 -18807.64330675
entropy T*S EENTRO = 0.05131115
eigenvalues EBANDS = -2138.07834604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41967413 eV
energy without entropy = -383.47098528 energy(sigma->0) = -383.43677785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4375987E-02 (-0.5788175E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1462150 magnetization
Broyden mixing:
rms(total) = 0.10368E-01 rms(broyden)= 0.10355E-01
rms(prec ) = 0.12001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
5.6260 2.7371 2.4737 1.2170 1.1005 1.1005 1.0065 1.0065 0.8494 0.8494
0.7206 0.7206 0.6611 0.6611 0.4788 0.4788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20729.52413656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31806320
PAW double counting = 18957.30050651 -18812.84314819
entropy T*S EENTRO = 0.05187450
eigenvalues EBANDS = -2136.85894976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42405012 eV
energy without entropy = -383.47592461 energy(sigma->0) = -383.44134162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6001546E-02 (-0.6387944E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1458211 magnetization
Broyden mixing:
rms(total) = 0.63597E-02 rms(broyden)= 0.63255E-02
rms(prec ) = 0.70758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
5.6835 2.6125 2.5095 1.2987 1.2585 1.2585 0.9755 0.9755 0.9168 0.6557
0.6557 0.7595 0.7595 0.6636 0.6636 0.4786 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20731.54288293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31775910
PAW double counting = 18960.48909153 -18816.03049576
entropy T*S EENTRO = 0.05065129
eigenvalues EBANDS = -2134.84591508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43005166 eV
energy without entropy = -383.48070295 energy(sigma->0) = -383.44693543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2659290E-02 (-0.2561791E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1459912 magnetization
Broyden mixing:
rms(total) = 0.41192E-02 rms(broyden)= 0.41063E-02
rms(prec ) = 0.48700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
6.5468 2.9409 2.3148 1.4161 1.3621 1.3621 1.1634 1.1634 0.8449 0.8449
0.8996 0.6343 0.6343 0.7264 0.4804 0.4804 0.6393 0.6393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20731.81381070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31321711
PAW double counting = 18962.24453023 -18817.78477434
entropy T*S EENTRO = 0.05083874
eigenvalues EBANDS = -2134.57445217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43271095 eV
energy without entropy = -383.48354969 energy(sigma->0) = -383.44965720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4180059E-02 (-0.2548405E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1458881 magnetization
Broyden mixing:
rms(total) = 0.30989E-02 rms(broyden)= 0.30945E-02
rms(prec ) = 0.34861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
6.8917 3.1485 2.2459 1.7204 1.7204 1.5257 1.1351 1.1351 0.9053 0.9053
0.6390 0.6390 0.8621 0.7826 0.7826 0.4798 0.4798 0.6420 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20732.69262710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30773919
PAW double counting = 18963.66332977 -18819.20286666
entropy T*S EENTRO = 0.05103326
eigenvalues EBANDS = -2133.69523966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43689101 eV
energy without entropy = -383.48792427 energy(sigma->0) = -383.45390210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1971746E-02 (-0.1051113E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1458820 magnetization
Broyden mixing:
rms(total) = 0.26757E-02 rms(broyden)= 0.26710E-02
rms(prec ) = 0.29597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
7.0476 3.6754 2.4416 2.4416 1.5302 1.1898 1.1898 1.0251 1.0251 0.9248
0.9248 0.6311 0.6311 0.8666 0.8666 0.7948 0.6498 0.6498 0.4798 0.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20732.99842830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30583978
PAW double counting = 18963.76430580 -18819.30421799
entropy T*S EENTRO = 0.05119705
eigenvalues EBANDS = -2133.38929928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43886276 eV
energy without entropy = -383.49005981 energy(sigma->0) = -383.45592844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1569066E-02 (-0.7482934E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1458312 magnetization
Broyden mixing:
rms(total) = 0.30225E-02 rms(broyden)= 0.30207E-02
rms(prec ) = 0.33129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
7.3809 4.1323 2.3820 2.3820 1.5344 1.4158 1.4158 1.1284 1.1284 0.8988
0.8988 1.0125 0.6407 0.6407 0.8091 0.7499 0.7499 0.4798 0.4798 0.6466
0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.10097769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30231381
PAW double counting = 18963.83075826 -18819.37085550
entropy T*S EENTRO = 0.05130902
eigenvalues EBANDS = -2133.28471991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44043183 eV
energy without entropy = -383.49174085 energy(sigma->0) = -383.45753483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.4932905E-03 (-0.1933580E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1458282 magnetization
Broyden mixing:
rms(total) = 0.14439E-02 rms(broyden)= 0.14407E-02
rms(prec ) = 0.16155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
7.7445 4.2258 2.4766 2.4766 1.7103 1.7103 1.1993 1.1993 0.9119 0.9119
1.0603 1.0603 0.6392 0.6392 0.7702 0.7702 0.7775 0.7775 0.4798 0.4798
0.6545 0.6545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.21191326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30153638
PAW double counting = 18963.67201396 -18819.21223475
entropy T*S EENTRO = 0.05115836
eigenvalues EBANDS = -2133.17322599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44092512 eV
energy without entropy = -383.49208347 energy(sigma->0) = -383.45797790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2959285E-03 (-0.1975214E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1458301 magnetization
Broyden mixing:
rms(total) = 0.66610E-03 rms(broyden)= 0.66021E-03
rms(prec ) = 0.76534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
7.9563 4.6091 2.5687 2.5687 2.0338 2.0338 1.1536 1.1536 1.1163 1.1163
0.9091 0.9091 1.0434 0.6390 0.6390 0.7974 0.7974 0.7645 0.7645 0.4798
0.4798 0.6496 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.25407168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30086580
PAW double counting = 18963.48701445 -18819.02712628
entropy T*S EENTRO = 0.05105136
eigenvalues EBANDS = -2133.13069489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44122104 eV
energy without entropy = -383.49227241 energy(sigma->0) = -383.45823817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3342622E-03 (-0.1800361E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1457742 magnetization
Broyden mixing:
rms(total) = 0.11588E-02 rms(broyden)= 0.11549E-02
rms(prec ) = 0.13001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
8.1522 4.8257 2.6593 2.6593 2.0969 2.0969 1.2832 1.2832 1.1282 1.1282
1.0963 0.9167 0.9167 0.6390 0.6390 0.8202 0.8202 0.7557 0.4798 0.4798
0.6552 0.6552 0.6592 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.30844413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30085592
PAW double counting = 18963.35460325 -18818.89479505
entropy T*S EENTRO = 0.05098273
eigenvalues EBANDS = -2133.07649821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44155531 eV
energy without entropy = -383.49253804 energy(sigma->0) = -383.45854955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9473445E-04 (-0.4100203E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1457780 magnetization
Broyden mixing:
rms(total) = 0.83720E-03 rms(broyden)= 0.83693E-03
rms(prec ) = 0.93573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
8.2182 4.9357 2.5681 2.5681 2.1726 2.1726 1.2811 1.2811 1.1773 1.1773
1.1495 0.9315 0.9315 0.8157 0.8157 0.6389 0.6389 0.7562 0.7562 0.7563
0.7563 0.4798 0.4798 0.6556 0.6556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.32742512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30113869
PAW double counting = 18963.38604398 -18818.92622633
entropy T*S EENTRO = 0.05102119
eigenvalues EBANDS = -2133.05794265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44165004 eV
energy without entropy = -383.49267123 energy(sigma->0) = -383.45865710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5902575E-04 (-0.3330368E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1457871 magnetization
Broyden mixing:
rms(total) = 0.27263E-03 rms(broyden)= 0.26995E-03
rms(prec ) = 0.30941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
8.4493 5.2959 2.7015 2.7015 1.8734 1.8734 1.5601 1.5601 1.0678 1.0678
1.1496 1.1496 1.0986 0.8959 0.8959 0.6390 0.6390 0.8853 0.4798 0.4798
0.7880 0.7880 0.7501 0.7501 0.6618 0.6618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.33725178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30110470
PAW double counting = 18963.45395537 -18818.99415823
entropy T*S EENTRO = 0.05103114
eigenvalues EBANDS = -2133.04813046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44170907 eV
energy without entropy = -383.49274020 energy(sigma->0) = -383.45871945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5614378E-04 (-0.2677216E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1458110 magnetization
Broyden mixing:
rms(total) = 0.45336E-03 rms(broyden)= 0.45216E-03
rms(prec ) = 0.49062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6065
8.4834 5.7347 2.4714 2.4714 2.7572 2.5342 1.6745 1.6745 1.0650 1.0650
1.1616 0.9010 0.9010 0.9856 0.9856 0.6389 0.6389 0.8903 0.8903 0.8456
0.8456 0.4798 0.4798 0.7411 0.7411 0.6594 0.6594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.34365448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30081919
PAW double counting = 18963.28979816 -18818.82996409
entropy T*S EENTRO = 0.05100807
eigenvalues EBANDS = -2133.04151224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44176521 eV
energy without entropy = -383.49277328 energy(sigma->0) = -383.45876790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4336750E-04 (-0.1434376E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1458026 magnetization
Broyden mixing:
rms(total) = 0.21148E-03 rms(broyden)= 0.21116E-03
rms(prec ) = 0.23047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6100
8.7073 5.9363 3.2820 2.7299 2.2730 1.9370 1.9370 1.5664 1.1155 1.1155
1.1451 1.1451 0.9049 0.9049 0.9671 0.9671 0.6389 0.6389 0.8618 0.8618
0.8598 0.8598 0.4798 0.4798 0.7214 0.7214 0.6614 0.6614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.34700301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30092012
PAW double counting = 18963.42628147 -18818.96644683
entropy T*S EENTRO = 0.05103159
eigenvalues EBANDS = -2133.03833211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44180858 eV
energy without entropy = -383.49284017 energy(sigma->0) = -383.45881911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1632620E-04 (-0.7901273E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1457991 magnetization
Broyden mixing:
rms(total) = 0.14713E-03 rms(broyden)= 0.14702E-03
rms(prec ) = 0.15898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
8.7397 6.1371 3.4335 2.6298 2.3285 2.0881 2.0881 1.3561 1.3561 1.3525
1.1721 1.1721 0.9074 0.9074 0.6389 0.6389 0.9731 0.9731 0.8479 0.8479
0.8495 0.8495 0.8157 0.4798 0.4798 0.7408 0.7408 0.6596 0.6596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.35529684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30098532
PAW double counting = 18963.34205958 -18818.88223426
entropy T*S EENTRO = 0.05103401
eigenvalues EBANDS = -2133.03011290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44182490 eV
energy without entropy = -383.49285891 energy(sigma->0) = -383.45883624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9029816E-05 (-0.4338301E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1457991 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.89003459
-Hartree energ DENC = -20733.35925528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30102517
PAW double counting = 18963.27269969 -18818.81289634
entropy T*S EENTRO = 0.05104165
eigenvalues EBANDS = -2133.02618901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44183393 eV
energy without entropy = -383.49287559 energy(sigma->0) = -383.45884782
--------------------------------------------------------------------------------------------------------
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 -57.5378 2 -57.4027 3 -57.9489 4 -57.6815 5 -57.5218
6 -58.0433 7 -93.0305 8 -93.4806 9 -93.0281 10 -92.7452
11 -92.7858 12 -93.1655 13 -93.6069 14 -93.1329 15 -92.8496
16 -92.8028 17 -79.3568 18 -79.6846 19 -80.4220 20 -80.2298
21 -79.5502 22 -79.8235 23 -80.4840 24 -80.3079 25 -71.9784
26 -72.2382 27 -72.2025 28 -71.9556 29 -72.1723 30 -72.3595
31 -41.6791 32 -41.5802 33 -43.4155 34 -41.1995 35 -41.1603
36 -41.2578 37 -41.7564 38 -41.7870 39 -41.7150 40 -44.7026
41 -44.6316 42 -39.7261 43 -39.7837 44 -39.6503 45 -39.7484
46 -39.7242 47 -39.8127 48 -42.9475 49 -42.9266 50 -42.8902
51 -42.9128 52 -41.8194 53 -41.7103 54 -43.6207 55 -41.3948
56 -41.3168 57 -41.4480 58 -41.8210 59 -41.8592 60 -41.7894
61 -44.8251 62 -44.8372 63 -39.8935 64 -39.8279 65 -39.8718
66 -39.8358 67 -39.7372 68 -39.8025 69 -42.9234 70 -42.9585
71 -43.0779 72 -43.0463
E-fermi : -5.2046 XC(G=0): -1.0327 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0699 2.00000
2 -24.9835 2.00000
3 -24.5462 2.00000
4 -24.4282 2.00000
5 -24.1793 2.00000
6 -24.0426 2.00000
7 -23.6775 2.00000
8 -23.5217 2.00000
9 -20.5678 2.00000
10 -20.5233 2.00000
11 -20.3550 2.00000
12 -20.3438 2.00000
13 -19.5458 2.00000
14 -19.5317 2.00000
15 -17.3107 2.00000
16 -17.2086 2.00000
17 -16.8320 2.00000
18 -16.6846 2.00000
19 -16.4093 2.00000
20 -16.2598 2.00000
21 -13.7283 2.00000
22 -13.5689 2.00000
23 -13.3956 2.00000
24 -13.2032 2.00000
25 -12.8205 2.00000
26 -12.7621 2.00000
27 -12.5645 2.00000
28 -12.4782 2.00000
29 -12.2967 2.00000
30 -12.1009 2.00000
31 -11.7438 2.00000
32 -11.5954 2.00000
33 -11.4651 2.00000
34 -11.3443 2.00000
35 -11.3229 2.00000
36 -11.2639 2.00000
37 -10.5586 2.00000
38 -10.5342 2.00000
39 -10.2774 2.00000
40 -10.1666 2.00000
41 -10.0158 2.00000
42 -9.9190 2.00000
43 -9.8500 2.00000
44 -9.7696 2.00000
45 -9.6655 2.00000
46 -9.6316 2.00000
47 -9.5432 2.00000
48 -9.5025 2.00000
49 -9.4049 2.00000
50 -9.3382 2.00000
51 -9.2975 2.00000
52 -9.1965 2.00000
53 -9.1203 2.00000
54 -9.0732 2.00000
55 -9.0633 2.00000
56 -8.9304 2.00000
57 -8.7967 2.00000
58 -8.6980 2.00000
59 -8.6364 2.00000
60 -8.6330 2.00000
61 -8.5069 2.00000
62 -8.4390 2.00000
63 -8.2288 2.00000
64 -8.1968 2.00000
65 -8.1070 2.00000
66 -8.0504 2.00000
67 -7.9159 2.00000
68 -7.8952 2.00000
69 -7.8571 2.00000
70 -7.7900 2.00000
71 -7.5472 2.00000
72 -7.4947 2.00000
73 -7.4653 2.00000
74 -7.3529 2.00000
75 -7.2069 2.00000
76 -7.1310 2.00000
77 -7.1028 2.00000
78 -7.0050 2.00000
79 -6.8931 2.00000
80 -6.8245 2.00000
81 -6.7871 2.00000
82 -6.7090 2.00000
83 -6.6689 2.00000
84 -6.5457 2.00000
85 -6.1124 2.00000
86 -6.0404 2.00000
87 -5.9202 2.00001
88 -5.8646 2.00003
89 -5.4366 2.06950
90 -5.4130 2.05786
91 -5.3637 1.97777
92 -5.3378 1.89483
93 -0.8293 -0.00000
94 -0.7613 -0.00000
95 -0.3800 -0.00000
96 -0.3239 -0.00000
97 -0.2024 -0.00000
98 -0.1085 -0.00000
99 -0.0492 -0.00000
100 -0.0307 -0.00000
101 0.1550 0.00000
102 0.2455 0.00000
103 0.2714 0.00000
104 0.3317 0.00000
105 0.3913 0.00000
106 0.3991 0.00000
107 0.5220 0.00000
108 0.5308 0.00000
109 0.5482 0.00000
110 0.6092 0.00000
111 0.6307 0.00000
112 0.6722 0.00000
113 0.6831 0.00000
114 0.7027 0.00000
115 0.7517 0.00000
116 0.7829 0.00000
117 0.8037 0.00000
118 0.8221 0.00000
119 0.8458 0.00000
120 0.8607 0.00000
121 0.9040 0.00000
122 0.9219 0.00000
123 0.9478 0.00000
124 1.0500 0.00000
125 1.0731 0.00000
126 1.0772 0.00000
127 1.0872 0.00000
128 1.1131 0.00000
129 1.1555 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.995 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.279 -3.089 0.101 0.201 -0.033 0.015 0.031 -0.006
-3.089 1.338 -0.076 -0.159 0.033 -0.008 -0.018 0.003
0.101 -0.076 1.591 0.000 -0.006 0.137 -0.003 0.005
0.201 -0.159 0.000 1.588 0.002 -0.003 0.131 -0.002
-0.033 0.033 -0.006 0.002 1.607 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4925.01954 4001.40926 5449.44850 625.99712 -455.75153 1298.71975
Hartree 6911.30321 6124.66191 7697.39377 539.17387 -391.63702 1267.17341
E(xc) -723.93133 -724.21638 -724.05734 0.20635 -0.29290 -0.16288
Local -13825.39351-12114.80592-15117.03717 -1160.27677 827.83937 -2571.12022
n-local -65.37361 -62.37552 -64.44264 -0.22415 0.41600 -1.46440
augment 10.90782 10.17582 10.01304 -0.29842 1.39123 0.00301
Kinetic 2745.74650 2741.72659 2724.51738 -4.13116 17.92601 6.95984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9586295 -10.6614935 -11.4017166 0.4468437 -0.1088559 0.1085167
in kB -1.5948126 -1.8979559 -2.0297302 0.0795470 -0.0193785 0.0193181
external PRESSURE = -1.8408329 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.981E+02 -.318E+02 -.106E+03 -.970E+02 0.304E+02 0.102E+03 -.115E+01 0.138E+01 0.331E+01 0.125E-03 0.340E-05 0.131E-03
0.571E+02 0.184E+03 0.246E+02 -.568E+02 -.181E+03 -.243E+02 -.353E+00 -.305E+01 -.368E+00 0.183E-03 -.306E-04 0.125E-04
0.154E+03 0.112E+03 0.253E+02 -.152E+03 -.110E+03 -.251E+02 -.178E+01 -.254E+01 -.220E+00 0.752E-04 0.224E-04 0.162E-04
-.137E+03 -.290E+02 -.995E+02 0.134E+03 0.291E+02 0.968E+02 0.233E+01 -.696E-01 0.272E+01 -.113E-03 -.109E-04 0.635E-04
0.761E+02 -.588E+02 -.104E+03 -.733E+02 0.586E+02 0.103E+03 -.286E+01 0.133E+00 0.967E+00 -.400E-03 0.103E-03 -.160E-04
0.548E+02 -.148E+03 -.603E+02 -.527E+02 0.146E+03 0.590E+02 -.212E+01 0.175E+01 0.134E+01 -.139E-03 -.161E-03 0.132E-03
0.822E+02 0.555E+02 -.147E+01 -.846E+02 -.573E+02 0.739E-01 0.238E+01 0.175E+01 0.140E+01 0.337E-03 0.502E-04 0.168E-03
0.116E+03 0.228E+02 -.195E+02 -.116E+03 -.256E+02 0.213E+02 0.112E+00 0.273E+01 -.174E+01 0.107E-03 -.419E-04 0.699E-04
-.209E+02 -.161E+03 0.219E+02 0.224E+02 0.163E+03 -.235E+02 -.155E+01 -.235E+01 0.155E+01 0.422E-03 -.936E-04 -.200E-04
-.565E+02 0.101E+03 0.778E+02 0.579E+02 -.101E+03 -.779E+02 -.135E+01 0.227E+00 0.230E+00 0.926E-04 0.746E-03 0.282E-04
0.144E+02 0.162E+03 -.781E+02 -.147E+02 -.164E+03 0.794E+02 0.266E+00 0.232E+01 -.135E+01 0.232E-03 0.211E-03 -.278E-03
-.456E+02 -.504E+02 -.481E+02 0.434E+02 0.532E+02 0.491E+02 0.213E+01 -.289E+01 -.119E+01 -.174E-03 0.486E-04 -.452E-04
-.389E+02 -.885E+02 -.540E+02 0.372E+02 0.880E+02 0.565E+02 0.169E+01 0.382E+00 -.257E+01 -.126E-03 -.137E-03 0.629E-04
-.205E+03 0.104E+03 0.509E+02 0.207E+03 -.106E+03 -.524E+02 -.211E+01 0.214E+01 0.148E+01 0.360E-03 0.621E-03 0.116E-03
0.522E+02 0.989E+02 0.875E+02 -.542E+02 -.993E+02 -.893E+02 0.204E+01 0.437E+00 0.174E+01 -.102E-02 0.674E-03 -.132E-04
0.742E+02 0.112E+03 -.988E+02 -.756E+02 -.113E+03 0.101E+03 0.143E+01 0.124E+00 -.220E+01 -.560E-04 0.179E-03 0.803E-03
-.837E+02 -.516E+02 0.267E+03 0.119E+03 0.457E+02 -.278E+03 -.351E+02 0.597E+01 0.118E+02 0.335E-03 -.426E-04 0.839E-05
0.770E+02 -.624E+02 -.104E+03 -.843E+02 0.604E+02 0.122E+03 0.727E+01 0.195E+01 -.175E+02 0.486E-03 0.141E-05 0.132E-03
0.650E+02 -.115E+03 0.243E+03 -.312E+02 0.107E+03 -.242E+03 -.339E+02 0.853E+01 -.132E+01 0.141E-03 -.956E-04 -.508E-04
0.234E+03 -.229E+03 -.561E+02 -.219E+03 0.262E+03 0.489E+02 -.157E+02 -.338E+02 0.729E+01 0.107E-03 -.131E-03 0.177E-03
-.878E+01 0.148E+02 0.282E+03 -.115E+02 -.419E+02 -.298E+03 0.203E+02 0.271E+02 0.157E+02 -.381E-03 0.626E-04 -.199E-03
-.217E+03 0.469E+02 -.769E+02 0.224E+03 -.451E+02 0.908E+02 -.674E+01 -.178E+01 -.138E+02 0.644E-04 0.612E-03 0.145E-03
-.894E+02 -.111E+03 0.252E+03 0.805E+02 0.771E+02 -.257E+03 0.888E+01 0.337E+02 0.529E+01 -.135E-03 -.152E-03 -.919E-04
-.305E+03 -.178E+03 -.235E+02 0.331E+03 0.166E+03 -.154E+01 -.261E+02 0.122E+02 0.248E+02 -.241E-03 -.214E-03 0.888E-04
-.551E+01 0.548E+02 -.130E+02 0.498E+01 -.563E+02 0.140E+02 0.367E+00 0.155E+01 -.964E+00 0.692E-03 0.377E-03 -.223E-03
0.948E+02 0.418E+02 -.203E+03 -.934E+02 -.572E+02 0.207E+03 -.130E+01 0.155E+02 -.337E+01 0.160E-03 0.153E-03 -.214E-03
-.140E+01 -.130E+03 0.849E+02 -.142E+02 0.132E+03 -.943E+02 0.156E+02 -.187E+01 0.962E+01 -.794E-03 0.137E-03 -.375E-03
-.375E+02 0.125E+03 0.197E+01 0.362E+02 -.126E+03 -.166E+01 0.122E+01 0.329E+00 -.264E+00 -.349E-03 0.543E-03 0.583E-03
-.670E+02 0.796E+02 -.211E+03 0.537E+02 -.849E+02 0.217E+03 0.133E+02 0.541E+01 -.620E+01 -.138E-03 0.187E-03 0.534E-03
-.727E+02 0.181E+03 0.992E+02 0.592E+02 -.181E+03 -.104E+03 0.135E+02 0.349E+00 0.533E+01 0.347E-04 0.866E-04 0.664E-04
0.439E+02 0.272E+02 -.723E+02 -.456E+02 -.298E+02 0.765E+02 0.163E+01 0.265E+01 -.424E+01 0.203E-04 0.678E-05 0.453E-04
0.864E+01 -.742E+02 -.421E+02 -.745E+01 0.791E+02 0.439E+02 -.118E+01 -.485E+01 -.175E+01 0.328E-04 -.768E-05 0.379E-04
0.444E+02 -.505E+02 0.760E+02 -.504E+02 0.543E+02 -.798E+02 0.602E+01 -.378E+01 0.378E+01 0.485E-04 -.586E-05 -.212E-04
0.269E+02 0.633E+02 -.496E+02 -.277E+02 -.656E+02 0.544E+02 0.766E+00 0.233E+01 -.480E+01 0.420E-04 -.391E-05 0.148E-04
-.361E+02 0.605E+02 0.334E+02 0.408E+02 -.624E+02 -.354E+02 -.464E+01 0.192E+01 0.198E+01 0.545E-04 -.559E-05 0.977E-06
0.495E+02 0.582E+02 0.412E+02 -.534E+02 -.599E+02 -.445E+02 0.385E+01 0.166E+01 0.330E+01 0.379E-04 -.180E-04 -.140E-04
0.718E+02 0.139E+02 0.470E+02 -.757E+02 -.134E+02 -.507E+02 0.388E+01 -.597E+00 0.368E+01 -.580E-05 0.932E-05 -.290E-04
0.569E+02 0.401E+02 -.477E+02 -.592E+02 -.418E+02 0.522E+02 0.229E+01 0.173E+01 -.451E+01 -.312E-05 0.121E-05 0.548E-04
0.349E+01 0.681E+02 0.274E+02 -.284E+00 -.721E+02 -.291E+02 -.320E+01 0.399E+01 0.173E+01 0.434E-04 -.205E-04 -.193E-04
0.646E+02 -.604E+02 0.923E+02 -.691E+02 0.642E+02 -.977E+02 0.456E+01 -.396E+01 0.554E+01 -.647E-06 0.906E-05 -.580E-04
0.113E+03 0.217E+01 -.441E+02 -.120E+03 -.413E+01 0.473E+02 0.725E+01 0.202E+01 -.322E+01 -.508E-04 -.250E-04 0.644E-04
-.106E+02 -.352E+02 0.490E+02 0.117E+02 0.361E+02 -.519E+02 -.108E+01 -.891E+00 0.288E+01 0.130E-03 -.250E-04 0.751E-04
0.843E+01 -.626E+02 -.283E+02 -.847E+01 0.650E+02 0.302E+02 0.478E-01 -.242E+01 -.193E+01 0.929E-04 -.534E-04 -.305E-04
-.143E+02 0.382E+02 -.928E+01 0.160E+02 -.402E+02 0.110E+02 -.162E+01 0.193E+01 -.167E+01 -.141E-03 0.163E-03 -.819E-04
-.669E+01 0.264E+02 0.553E+02 0.676E+01 -.273E+02 -.582E+02 -.128E+00 0.962E+00 0.291E+01 -.119E-04 0.133E-03 0.129E-03
0.261E+02 0.601E+02 -.211E+01 -.281E+02 -.622E+02 0.874E+00 0.194E+01 0.207E+01 0.123E+01 0.480E-04 0.328E-04 -.283E-04
-.171E+02 0.433E+02 -.318E+02 0.196E+02 -.447E+02 0.330E+02 -.249E+01 0.144E+01 -.123E+01 0.144E-04 0.718E-04 -.785E-04
0.863E+02 -.188E+02 -.260E+02 -.932E+02 0.211E+02 0.248E+02 0.679E+01 -.224E+01 0.115E+01 -.115E-05 0.293E-04 -.209E-04
-.179E+02 -.440E+02 -.784E+02 0.212E+02 0.482E+02 0.830E+02 -.327E+01 -.427E+01 -.469E+01 0.371E-04 0.454E-04 -.243E-04
-.518E+02 -.324E+02 0.593E+02 0.580E+02 0.341E+02 -.634E+02 -.596E+01 -.157E+01 0.386E+01 -.437E-03 -.935E-04 0.204E-03
0.384E+01 -.600E+02 -.588E+02 -.366E+01 0.635E+02 0.651E+02 -.128E+00 -.345E+01 -.624E+01 -.746E-04 -.230E-03 -.404E-03
-.210E+02 -.109E+02 -.854E+02 0.204E+02 0.110E+02 0.907E+02 0.684E+00 -.833E-01 -.522E+01 -.381E-04 0.919E-06 0.300E-04
-.947E+02 0.147E+02 -.731E+01 0.997E+02 -.163E+02 0.650E+01 -.499E+01 0.162E+01 0.802E+00 -.292E-04 -.668E-05 0.289E-05
-.386E+02 -.602E+02 0.788E+02 0.419E+02 0.668E+02 -.822E+02 -.335E+01 -.657E+01 0.339E+01 -.686E-04 -.541E-04 -.215E-04
0.112E+02 -.873E+01 -.833E+02 -.110E+02 0.818E+01 0.887E+02 -.129E+00 0.519E+00 -.538E+01 -.680E-04 0.267E-04 0.196E-04
0.415E+02 0.289E+02 0.393E+00 -.445E+02 -.331E+02 -.232E+01 0.286E+01 0.414E+01 0.203E+01 -.145E-03 0.597E-04 -.430E-04
0.438E+02 -.627E+02 -.787E+01 -.465E+02 0.673E+02 0.665E+01 0.255E+01 -.458E+01 0.122E+01 -.933E-04 -.294E-04 -.138E-04
0.114E+02 -.818E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.185E+00 -.493E+01 0.210E+01 -.300E-04 -.302E-04 0.196E-04
0.413E+01 -.357E+02 -.732E+02 -.387E+01 0.363E+02 0.786E+02 -.252E+00 -.583E+00 -.532E+01 -.280E-04 -.288E-04 0.793E-04
0.622E+02 -.148E+02 -.239E+00 -.669E+02 0.125E+02 -.836E+00 0.478E+01 0.228E+01 0.105E+01 -.641E-04 -.560E-04 0.165E-04
-.323E+02 -.888E+02 0.879E+02 0.341E+02 0.951E+02 -.931E+02 -.175E+01 -.633E+01 0.515E+01 -.128E-04 -.259E-06 -.667E-04
-.368E+02 -.887E+02 -.743E+02 0.371E+02 0.950E+02 0.806E+02 -.309E+00 -.596E+01 -.609E+01 -.242E-04 0.142E-05 0.708E-04
-.464E+02 0.149E+02 0.516E+02 0.471E+02 -.151E+02 -.545E+02 -.695E+00 0.156E+00 0.298E+01 0.845E-04 0.133E-03 -.682E-04
-.713E+02 0.266E+02 -.192E+02 0.737E+02 -.275E+02 0.209E+02 -.242E+01 0.867E+00 -.171E+01 0.823E-04 0.491E-04 0.668E-04
0.368E+02 0.441E+02 -.302E-01 -.394E+02 -.455E+02 0.103E+01 0.263E+01 0.135E+01 -.981E+00 -.249E-03 0.377E-04 0.328E-04
0.630E+01 0.125E+01 0.525E+02 -.684E+01 0.541E+00 -.549E+02 0.537E+00 -.178E+01 0.250E+01 -.165E-03 0.180E-03 -.828E-04
0.367E+02 -.201E+01 -.281E+02 -.391E+02 0.399E+01 0.283E+02 0.236E+01 -.197E+01 -.234E+00 -.841E-04 0.745E-04 0.693E-04
0.175E+02 0.576E+02 -.248E+02 -.185E+02 -.605E+02 0.251E+02 0.107E+01 0.286E+01 -.373E+00 -.414E-04 0.302E-04 0.914E-04
-.280E+02 -.578E+02 -.547E+02 0.292E+02 0.647E+02 0.563E+02 -.126E+01 -.688E+01 -.159E+01 -.555E-04 -.138E-03 0.243E-05
-.764E+02 0.571E+02 -.452E+02 0.822E+02 -.613E+02 0.468E+02 -.574E+01 0.413E+01 -.152E+01 -.161E-03 0.144E-03 -.268E-05
-.699E+02 0.124E+02 0.656E+02 0.752E+02 -.109E+02 -.705E+02 -.515E+01 -.145E+01 0.489E+01 0.385E-03 0.130E-03 -.349E-03
-.337E+02 0.843E+02 -.314E+02 0.354E+02 -.897E+02 0.355E+02 -.181E+01 0.550E+01 -.414E+01 0.129E-03 -.390E-03 0.314E-03
-----------------------------------------------------------------------------------------------
0.341E+02 -.546E+02 -.328E+02 0.114E-12 -.128E-12 0.000E+00 -.341E+02 0.546E+02 0.328E+02 -.913E-03 0.385E-02 0.179E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33799 10.55146 4.78036 -0.059623 0.003933 -0.007950
7.88606 7.93348 4.07323 -0.009718 -0.031508 -0.002558
3.98429 9.12839 3.31263 -0.009766 0.007379 0.008250
19.56828 12.79279 7.39858 -0.007371 0.083498 0.012561
16.71416 11.60817 7.58112 0.003756 -0.064343 -0.077879
17.98042 15.51106 7.37913 0.023163 -0.008750 -0.007283
7.94408 9.79685 4.15694 -0.009546 -0.015858 0.010524
4.93231 10.72196 3.57503 0.042698 -0.092856 0.060544
10.67534 10.80809 5.30440 -0.046694 -0.115055 -0.025975
13.29074 9.48330 5.22161 0.122632 -0.135929 0.052604
11.11383 8.44529 7.17131 0.012876 0.044917 -0.028252
18.37171 11.50814 6.74429 -0.081799 -0.046346 -0.130940
19.43094 14.52040 6.71333 -0.043291 -0.043523 -0.054333
19.21935 8.43705 6.63814 0.064019 -0.059319 -0.058690
17.24975 6.42493 5.56691 0.056820 0.037522 -0.018847
17.10491 7.31712 8.49940 -0.010848 -0.023617 -0.069642
8.30862 10.40593 2.66421 0.015787 0.048825 -0.005301
9.12862 10.24150 5.22004 -0.018028 -0.007779 0.008147
5.65675 11.24957 2.16257 -0.096037 0.122493 -0.171960
3.87262 11.93106 4.00938 -0.232294 -0.009162 0.069759
18.13449 11.67966 5.11077 0.057648 -0.067096 0.076777
18.96822 10.00465 7.05668 0.021528 0.052304 0.022382
19.31939 14.27875 5.05767 -0.010806 -0.041952 0.098965
20.83559 15.38535 6.94428 0.003898 -0.208076 -0.259214
11.70015 9.52502 5.91215 -0.163621 0.014247 0.028421
10.23945 9.20071 8.45298 0.106618 0.053312 0.054684
13.81780 11.12784 5.19090 0.050275 -0.013851 0.179936
17.84157 7.41133 6.89653 -0.055678 -0.019600 0.046756
18.15771 7.70084 9.80182 -0.065647 0.096305 -0.001071
18.29153 5.16599 4.99776 -0.050846 -0.091774 0.148308
5.98939 9.98920 5.66324 -0.002566 -0.008958 0.011244
6.58271 11.56793 5.13595 0.003949 0.010168 -0.004482
7.56098 10.86268 2.22551 -0.004576 -0.021065 -0.007980
7.72200 7.46723 5.05581 0.003680 0.015810 0.012563
8.83466 7.54732 3.67078 0.012136 -0.003249 0.005665
7.08412 7.60202 3.39543 -0.000788 -0.011414 0.005482
3.19060 9.26115 2.56231 -0.026129 -0.018459 -0.016781
3.51356 8.78599 4.24806 -0.004905 -0.002556 -0.007524
4.64440 8.32048 2.96277 0.007314 0.016852 -0.002581
5.09401 11.71391 1.51722 0.107440 -0.086570 0.119459
3.01847 11.66173 4.38939 0.152449 0.064270 -0.071673
11.17049 11.21076 3.96412 -0.037203 0.023476 -0.058643
10.65272 11.97168 6.23580 0.009163 0.017004 0.020257
14.09126 8.52593 6.04984 0.027719 -0.023075 0.004237
13.35278 9.01851 3.80184 -0.058805 0.005688 -0.004060
10.17467 7.45311 6.57852 -0.023623 -0.027299 -0.004519
12.30700 7.77134 7.75447 0.009074 0.008972 -0.005739
9.29255 9.52640 8.28454 -0.111764 0.008357 -0.033817
10.70873 9.82159 9.11143 0.010423 -0.064031 -0.055827
14.65823 11.33890 4.66274 0.179466 0.147053 -0.180188
13.85003 11.61003 6.08843 0.049010 0.043660 0.012810
19.41850 12.81925 8.49123 0.094119 0.052431 0.042740
20.60600 12.45995 7.22250 -0.027782 -0.020281 -0.007051
18.54855 12.47694 4.72445 0.015692 0.067885 0.006373
16.75122 11.50536 8.67363 0.024281 -0.035417 0.025267
16.13314 10.77101 7.16780 -0.211360 0.009335 0.095636
16.20100 12.54570 7.33194 -0.080231 0.061036 0.002321
17.95499 16.52217 6.94289 0.017976 -0.014189 -0.019383
18.04760 15.62613 8.47234 0.007185 -0.008355 0.021321
17.01174 15.03576 7.16129 0.048948 -0.037930 -0.019932
19.52250 15.02937 4.47976 0.016128 0.062477 -0.040272
20.84245 16.05177 7.63797 0.015252 0.270400 0.261420
19.55371 8.33630 5.18289 0.018153 -0.008977 0.018209
20.38721 8.01145 7.46116 0.005093 -0.052272 -0.010525
15.99822 5.78388 6.05941 -0.008223 0.008652 0.018979
17.00523 7.27914 4.37058 0.000631 0.012297 0.018655
15.97294 8.28400 8.60861 -0.000072 0.005671 -0.019597
16.60481 5.91959 8.66660 0.034050 0.019456 -0.007125
18.34712 8.67763 10.01502 0.006721 -0.034504 0.012172
18.97005 7.12707 10.00231 0.094014 -0.049319 0.023001
19.02275 5.37301 4.32478 0.056955 0.031645 -0.055905
18.56058 4.38599 5.59766 -0.039098 0.096986 -0.062930
-----------------------------------------------------------------------------------
total drift: 0.004615 -0.029907 0.006580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4418339340 eV
energy without entropy= -383.4928755876 energy(sigma->0) = -383.45884782
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.180
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.673 1.511 0.017 2.201
6 0.671 1.502 0.017 2.190
7 0.667 0.962 0.335 1.965
8 0.673 0.962 0.320 1.955
9 0.678 0.963 0.267 1.908
10 0.681 0.990 0.240 1.911
11 0.679 0.981 0.234 1.894
12 0.667 0.964 0.337 1.968
13 0.672 0.956 0.317 1.944
14 0.673 0.965 0.276 1.914
15 0.678 0.979 0.234 1.891
16 0.679 0.978 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.951 0.010 4.203
20 1.245 2.942 0.010 4.198
21 1.243 2.948 0.010 4.202
22 1.234 2.979 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.949 0.011 4.204
25 0.974 2.197 0.006 3.177
26 0.964 2.233 0.014 3.211
27 0.971 2.228 0.015 3.213
28 0.975 2.191 0.006 3.171
29 0.962 2.242 0.014 3.218
30 0.964 2.232 0.014 3.209
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.166
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.164
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 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.166
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.79 3.04 91.94
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): 711.036
User time (sec): 634.298
System time (sec): 76.738
Elapsed time (sec): 713.940
Maximum memory used (kb): 1302304.
Average memory used (kb): N/A
Minor page faults: 456958
Major page faults: 0
Voluntary context switches: 13013