./iterations/neb0_image04_iter8_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 23:55:05
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.576 0.320 0.373- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.67
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72
27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.72
28 0.595 0.369 0.461- 14 1.73 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.257- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.314- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.568- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210270460 0.527773120 0.318235650
0.262241180 0.397626220 0.269393910
0.132043850 0.456553660 0.219531640
0.649935460 0.638046160 0.494403780
0.553637770 0.580431280 0.496251270
0.599980780 0.775205680 0.494281210
0.264179500 0.490770820 0.276455680
0.163592260 0.536273620 0.237211950
0.355664430 0.540055140 0.352526870
0.444600010 0.475376990 0.352958350
0.370031150 0.422860270 0.476962050
0.610542600 0.574255870 0.446691870
0.647596400 0.724727580 0.449610850
0.640731430 0.421585410 0.442981700
0.575830520 0.320181420 0.372523950
0.570722820 0.366134880 0.567542680
0.276770880 0.523800270 0.178609820
0.304200390 0.511061430 0.347351960
0.188093000 0.562078780 0.142954810
0.128256380 0.597319090 0.264220080
0.608016750 0.582522360 0.336841390
0.630168930 0.499536590 0.470830680
0.643306120 0.713933690 0.339086850
0.695120300 0.766096800 0.465248940
0.390410670 0.477094180 0.394135580
0.340900020 0.460662080 0.562293160
0.466322240 0.555112140 0.358701200
0.595397750 0.369455060 0.461049420
0.605942010 0.384860490 0.654512390
0.610879240 0.257508980 0.335191880
0.198679570 0.499145280 0.376680920
0.218134670 0.578588440 0.342394510
0.251278420 0.543992980 0.147852670
0.257092020 0.374598160 0.335200120
0.293958360 0.378538420 0.242663400
0.235480900 0.380491390 0.224733740
0.105532200 0.462740110 0.169448530
0.116504030 0.438786820 0.281713830
0.154451500 0.416733490 0.195892320
0.169588220 0.585181440 0.099771400
0.099859700 0.585016520 0.290260470
0.372053400 0.559941460 0.262697390
0.354544480 0.598780760 0.413502530
0.468880350 0.423207030 0.405804370
0.446965820 0.458127810 0.256503680
0.338563750 0.373717640 0.436632040
0.409512640 0.388605750 0.516173120
0.309294840 0.477152660 0.551385340
0.356888850 0.491053580 0.606291770
0.489640860 0.570127630 0.313621270
0.472256960 0.577405010 0.418492530
0.645796150 0.639598600 0.567496610
0.683986890 0.619324530 0.481983140
0.620451390 0.624872830 0.315037350
0.553572630 0.570506520 0.568128290
0.531920320 0.543308880 0.464339460
0.538997960 0.630301430 0.484856080
0.599216750 0.825612120 0.464883450
0.602027080 0.780691650 0.567249480
0.567898560 0.751024960 0.479105850
0.651287690 0.751353920 0.301120640
0.695525760 0.801104460 0.509839940
0.652282760 0.416572560 0.346161690
0.679946990 0.401237730 0.497742750
0.534088860 0.288220110 0.405335420
0.567670290 0.363066150 0.292894070
0.533527040 0.415486300 0.573762500
0.553539950 0.296637540 0.579207540
0.612523790 0.433470310 0.669389480
0.632975170 0.355775670 0.667602180
0.635489650 0.268580050 0.290926530
0.620405340 0.219724130 0.376438170
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)
0.21027046 0.52777312 0.31823565
0.26224118 0.39762622 0.26939391
0.13204385 0.45655366 0.21953164
0.64993546 0.63804616 0.49440378
0.55363777 0.58043128 0.49625127
0.59998078 0.77520568 0.49428121
0.26417950 0.49077082 0.27645568
0.16359226 0.53627362 0.23721195
0.35566443 0.54005514 0.35252687
0.44460001 0.47537699 0.35295835
0.37003115 0.42286027 0.47696205
0.61054260 0.57425587 0.44669187
0.64759640 0.72472758 0.44961085
0.64073143 0.42158541 0.44298170
0.57583052 0.32018142 0.37252395
0.57072282 0.36613488 0.56754268
0.27677088 0.52380027 0.17860982
0.30420039 0.51106143 0.34735196
0.18809300 0.56207878 0.14295481
0.12825638 0.59731909 0.26422008
0.60801675 0.58252236 0.33684139
0.63016893 0.49953659 0.47083068
0.64330612 0.71393369 0.33908685
0.69512030 0.76609680 0.46524894
0.39041067 0.47709418 0.39413558
0.34090002 0.46066208 0.56229316
0.46632224 0.55511214 0.35870120
0.59539775 0.36945506 0.46104942
0.60594201 0.38486049 0.65451239
0.61087924 0.25750898 0.33519188
0.19867957 0.49914528 0.37668092
0.21813467 0.57858844 0.34239451
0.25127842 0.54399298 0.14785267
0.25709202 0.37459816 0.33520012
0.29395836 0.37853842 0.24266340
0.23548090 0.38049139 0.22473374
0.10553220 0.46274011 0.16944853
0.11650403 0.43878682 0.28171383
0.15445150 0.41673349 0.19589232
0.16958822 0.58518144 0.09977140
0.09985970 0.58501652 0.29026047
0.37205340 0.55994146 0.26269739
0.35454448 0.59878076 0.41350253
0.46888035 0.42320703 0.40580437
0.44696582 0.45812781 0.25650368
0.33856375 0.37371764 0.43663204
0.40951264 0.38860575 0.51617312
0.30929484 0.47715266 0.55138534
0.35688885 0.49105358 0.60629177
0.48964086 0.57012763 0.31362127
0.47225696 0.57740501 0.41849253
0.64579615 0.63959860 0.56749661
0.68398689 0.61932453 0.48198314
0.62045139 0.62487283 0.31503735
0.55357263 0.57050652 0.56812829
0.53192032 0.54330888 0.46433946
0.53899796 0.63030143 0.48485608
0.59921675 0.82561212 0.46488345
0.60202708 0.78069165 0.56724948
0.56789856 0.75102496 0.47910585
0.65128769 0.75135392 0.30112064
0.69552576 0.80110446 0.50983994
0.65228276 0.41657256 0.34616169
0.67994699 0.40123773 0.49774275
0.53408886 0.28822011 0.40533542
0.56767029 0.36306615 0.29289407
0.53352704 0.41548630 0.57376250
0.55353995 0.29663754 0.57920754
0.61252379 0.43347031 0.66938948
0.63297517 0.35577567 0.66760218
0.63548965 0.26858005 0.29092653
0.62040534 0.21972413 0.37643817
position of ions in cartesian coordinates (Angst):
6.30811380 10.55546240 4.77353475
7.86723540 7.95252440 4.04090865
3.96131550 9.13107320 3.29297460
19.49806380 12.76092320 7.41605670
16.60913310 11.60862560 7.44376905
17.99942340 15.50411360 7.41421815
7.92538500 9.81541640 4.14683520
4.90776780 10.72547240 3.55817925
10.66993290 10.80110280 5.28790305
13.33800030 9.50753980 5.29437525
11.10093450 8.45720540 7.15443075
18.31627800 11.48511740 6.70037805
19.42789200 14.49455160 6.74416275
19.22194290 8.43170820 6.64472550
17.27491560 6.40362840 5.58785925
17.12168460 7.32269760 8.51314020
8.30312640 10.47600540 2.67914730
9.12601170 10.22122860 5.21027940
5.64279000 11.24157560 2.14432215
3.84769140 11.94638180 3.96330120
18.24050250 11.65044720 5.05262085
18.90506790 9.99073180 7.06246020
19.29918360 14.27867380 5.08630275
20.85360900 15.32193600 6.97873410
11.71232010 9.54188360 5.91203370
10.22700060 9.21324160 8.43439740
13.98966720 11.10224280 5.38051800
17.86193250 7.38910120 6.91574130
18.17826030 7.69720980 9.81768585
18.32637720 5.15017960 5.02787820
5.96038710 9.98290560 5.65021380
6.54404010 11.57176880 5.13591765
7.53835260 10.87985960 2.21779005
7.71276060 7.49196320 5.02800180
8.81875080 7.57076840 3.63995100
7.06442700 7.60982780 3.37100610
3.16596600 9.25480220 2.54172795
3.49512090 8.77573640 4.22570745
4.63354500 8.33466980 2.93838480
5.08764660 11.70362880 1.49657100
2.99579100 11.70033040 4.35390705
11.16160200 11.19882920 3.94046085
10.63633440 11.97561520 6.20253795
14.06641050 8.46414060 6.08706555
13.40897460 9.16255620 3.84755520
10.15691250 7.47435280 6.54948060
12.28537920 7.77211500 7.74259680
9.27884520 9.54305320 8.27078010
10.70666550 9.82107160 9.09437655
14.68922580 11.40255260 4.70431905
14.16770880 11.54810020 6.27738795
19.37388450 12.79197200 8.51244915
20.51960670 12.38649060 7.22974710
18.61354170 12.49745660 4.72556025
16.60717890 11.41013040 8.52192435
15.95760960 10.86617760 6.96509190
16.16993880 12.60602860 7.27284120
17.97650250 16.51224240 6.97325175
18.06081240 15.61383300 8.50874220
17.03695680 15.02049920 7.18658775
19.53863070 15.02707840 4.51680960
20.86577280 16.02208920 7.64759910
19.56848280 8.33145120 5.19242535
20.39840970 8.02475460 7.46614125
16.02266580 5.76440220 6.08003130
17.03010870 7.26132300 4.39341105
16.00581120 8.30972600 8.60643750
16.60619850 5.93275080 8.68811310
18.37571370 8.66940620 10.04084220
18.98925510 7.11551340 10.01403270
19.06468950 5.37160100 4.36389795
18.61216020 4.39448260 5.64657255
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2385
Maximum index for augmentation-charges 1431 (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) : 0.1449818E+04 (-0.4420296E+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 = 14406.47312390
-Hartree energ DENC = -19923.87841659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96957878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00998679
eigenvalues EBANDS = -1102.60602203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.81820305 eV
energy without entropy = 1449.80821625 energy(sigma->0) = 1449.81487411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224361E+04 (-0.1149670E+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 = 14406.47312390
-Hartree energ DENC = -19923.87841659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96957878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05521153
eigenvalues EBANDS = -2327.01181874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.45763107 eV
energy without entropy = 225.40241954 energy(sigma->0) = 225.43922722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5878396E+03 (-0.5845191E+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 = 14406.47312390
-Hartree energ DENC = -19923.87841659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96957878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02202286
eigenvalues EBANDS = -2914.81822400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.38196286 eV
energy without entropy = -362.40398572 energy(sigma->0) = -362.38930382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7095367E+02 (-0.7069321E+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 = 14406.47312390
-Hartree energ DENC = -19923.87841659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96957878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03936452
eigenvalues EBANDS = -2985.78923752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.33563472 eV
energy without entropy = -433.37499924 energy(sigma->0) = -433.34875623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587994E+01 (-0.1585555E+01)
number of electron 184.0000094 magnetization
augmentation part 8.2856516 magnetization
Broyden mixing:
rms(total) = 0.42620E+01 rms(broyden)= 0.42595E+01
rms(prec ) = 0.44219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -19923.87841659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96957878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03962316
eigenvalues EBANDS = -2987.37749007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92362863 eV
energy without entropy = -434.96325180 energy(sigma->0) = -434.93683635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4590113E+02 (-0.1476821E+02)
number of electron 184.0000078 magnetization
augmentation part 6.3930694 magnetization
Broyden mixing:
rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20352.42209403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.25440933
PAW double counting = 10126.34090010 -9980.85096199
entropy T*S EENTRO = 0.04910144
eigenvalues EBANDS = -2533.10868072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02249638 eV
energy without entropy = -389.07159781 energy(sigma->0) = -389.03886352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455415E+01 (-0.1344379E+01)
number of electron 184.0000076 magnetization
augmentation part 6.1010023 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20495.49516597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45672774
PAW double counting = 15028.84315194 -14884.07672388
entropy T*S EENTRO = 0.02864437
eigenvalues EBANDS = -2394.03854460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56708091 eV
energy without entropy = -385.59572528 energy(sigma->0) = -385.57662903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1465878E+01 (-0.2085365E+00)
number of electron 184.0000076 magnetization
augmentation part 6.1962958 magnetization
Broyden mixing:
rms(total) = 0.43248E+00 rms(broyden)= 0.43241E+00
rms(prec ) = 0.45169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
2.2771 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20568.89996927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43022279
PAW double counting = 17247.22215538 -17102.66777123
entropy T*S EENTRO = 0.04121485
eigenvalues EBANDS = -2322.94188522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10120321 eV
energy without entropy = -384.14241806 energy(sigma->0) = -384.11494149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5429342E+00 (-0.1450411E+00)
number of electron 184.0000076 magnetization
augmentation part 6.1686373 magnetization
Broyden mixing:
rms(total) = 0.13491E+00 rms(broyden)= 0.13476E+00
rms(prec ) = 0.15408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
2.2816 1.1178 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20652.04281390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62642857
PAW double counting = 18942.62261888 -18798.37576110
entropy T*S EENTRO = 0.02749614
eigenvalues EBANDS = -2243.13106712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55826903 eV
energy without entropy = -383.58576518 energy(sigma->0) = -383.56743441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5537712E-01 (-0.4612944E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1610621 magnetization
Broyden mixing:
rms(total) = 0.10003E+00 rms(broyden)= 0.99852E-01
rms(prec ) = 0.11673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
2.3124 1.1158 1.0071 0.7935 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20668.57249105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03026378
PAW double counting = 18989.57779490 -18845.29842744
entropy T*S EENTRO = 0.02900824
eigenvalues EBANDS = -2226.98386985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50289192 eV
energy without entropy = -383.53190016 energy(sigma->0) = -383.51256133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4039384E-01 (-0.1101670E-01)
number of electron 184.0000075 magnetization
augmentation part 6.1571540 magnetization
Broyden mixing:
rms(total) = 0.75879E-01 rms(broyden)= 0.75783E-01
rms(prec ) = 0.92695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
2.2510 1.3705 1.1180 1.1180 0.8864 0.5157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20678.36587357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25824050
PAW double counting = 19024.17930739 -18879.87657018
entropy T*S EENTRO = 0.04311580
eigenvalues EBANDS = -2217.41554752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46249808 eV
energy without entropy = -383.50561388 energy(sigma->0) = -383.47687001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.9716826E-02 (-0.1178936E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1590040 magnetization
Broyden mixing:
rms(total) = 0.93044E-01 rms(broyden)= 0.92820E-01
rms(prec ) = 0.10585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
1.9928 1.9928 1.0653 1.0653 0.7472 0.7472 0.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20695.25332132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52324311
PAW double counting = 19012.43095908 -18868.06757524
entropy T*S EENTRO = 0.04146577
eigenvalues EBANDS = -2200.84238215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45278125 eV
energy without entropy = -383.49424703 energy(sigma->0) = -383.46660318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2031485E-01 (-0.1327125E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1552224 magnetization
Broyden mixing:
rms(total) = 0.63028E-01 rms(broyden)= 0.62771E-01
rms(prec ) = 0.75747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
2.1540 2.1540 1.0644 1.0644 0.8465 0.8465 0.4343 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20703.57112021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66929467
PAW double counting = 19000.34734507 -18855.96489251
entropy T*S EENTRO = 0.04462770
eigenvalues EBANDS = -2192.67255062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43246640 eV
energy without entropy = -383.47709410 energy(sigma->0) = -383.44734230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1194523E-01 (-0.5053208E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1529441 magnetization
Broyden mixing:
rms(total) = 0.34143E-01 rms(broyden)= 0.34010E-01
rms(prec ) = 0.44856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.6141 2.6141 1.0852 1.0852 0.9437 0.9437 0.8415 0.4268 0.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20714.98871936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85475228
PAW double counting = 18991.32954453 -18846.92293259
entropy T*S EENTRO = 0.04382712
eigenvalues EBANDS = -2181.45182265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42052117 eV
energy without entropy = -383.46434830 energy(sigma->0) = -383.43513022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1296327E-02 (-0.3366828E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1507625 magnetization
Broyden mixing:
rms(total) = 0.42622E-01 rms(broyden)= 0.42484E-01
rms(prec ) = 0.49686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.8111 2.6537 1.1246 1.1246 1.0335 0.8799 0.8799 0.4604 0.4604 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20732.98341569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11055688
PAW double counting = 18967.43997170 -18822.99855742
entropy T*S EENTRO = 0.04570718
eigenvalues EBANDS = -2163.74831700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41922485 eV
energy without entropy = -383.46493203 energy(sigma->0) = -383.43446057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1621609E-02 (-0.2239262E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1512011 magnetization
Broyden mixing:
rms(total) = 0.26327E-01 rms(broyden)= 0.26199E-01
rms(prec ) = 0.31823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
3.2684 2.5235 1.1130 1.1130 1.0684 0.9321 0.9321 0.7121 0.4805 0.4805
0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20738.33373460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17102869
PAW double counting = 18960.87980121 -18816.43275755
entropy T*S EENTRO = 0.04618230
eigenvalues EBANDS = -2158.46619600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42084646 eV
energy without entropy = -383.46702875 energy(sigma->0) = -383.43624056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5630182E-02 (-0.2752911E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1499532 magnetization
Broyden mixing:
rms(total) = 0.15091E-01 rms(broyden)= 0.15075E-01
rms(prec ) = 0.19673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
3.7234 2.5019 1.5864 0.9316 0.9316 1.1270 1.1270 0.8766 0.8766 0.4656
0.4656 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20745.15214629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23483905
PAW double counting = 18948.77897413 -18804.32636819
entropy T*S EENTRO = 0.04734258
eigenvalues EBANDS = -2151.72394741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42647664 eV
energy without entropy = -383.47381921 energy(sigma->0) = -383.44225750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1159946E-01 (-0.4298801E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1486218 magnetization
Broyden mixing:
rms(total) = 0.16891E-01 rms(broyden)= 0.16813E-01
rms(prec ) = 0.19729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
3.8550 2.5254 1.7446 0.9602 0.9602 1.1454 1.0582 1.0582 0.6804 0.6804
0.4691 0.4691 0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20753.52197019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29149342
PAW double counting = 18936.91532985 -18792.46146857
entropy T*S EENTRO = 0.05031421
eigenvalues EBANDS = -2143.42660430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43807609 eV
energy without entropy = -383.48839030 energy(sigma->0) = -383.45484750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5569748E-02 (-0.3004197E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1490888 magnetization
Broyden mixing:
rms(total) = 0.11984E-01 rms(broyden)= 0.11977E-01
rms(prec ) = 0.14224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
4.0155 2.5893 2.0270 1.2910 1.0416 1.0416 1.0639 1.0639 0.7661 0.7661
0.6356 0.4626 0.4626 0.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20756.10330124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29493090
PAW double counting = 18934.34500341 -18789.89054901
entropy T*S EENTRO = 0.05118479
eigenvalues EBANDS = -2140.85574419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44364584 eV
energy without entropy = -383.49483063 energy(sigma->0) = -383.46070744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6376277E-02 (-0.2111933E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1490262 magnetization
Broyden mixing:
rms(total) = 0.13739E-01 rms(broyden)= 0.13720E-01
rms(prec ) = 0.15040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
4.4659 2.5281 2.1608 1.3471 0.7860 0.7860 1.0041 1.0041 0.9489 0.9489
0.8205 0.8205 0.4652 0.4652 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20758.39018027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29710053
PAW double counting = 18936.64857472 -18792.19421098
entropy T*S EENTRO = 0.05001797
eigenvalues EBANDS = -2138.57615359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45002212 eV
energy without entropy = -383.50004009 energy(sigma->0) = -383.46669478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7212833E-03 (-0.1578252E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1495064 magnetization
Broyden mixing:
rms(total) = 0.77678E-02 rms(broyden)= 0.77314E-02
rms(prec ) = 0.90228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
4.8091 2.5429 2.2141 1.0486 1.0486 1.2735 1.0420 1.0420 0.8087 0.8087
0.8681 0.8681 0.4634 0.4634 0.4087 0.4716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20759.60282819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30455983
PAW double counting = 18934.75307775 -18790.29644193
entropy T*S EENTRO = 0.05076939
eigenvalues EBANDS = -2137.37470975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45074340 eV
energy without entropy = -383.50151280 energy(sigma->0) = -383.46766653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3198012E-02 (-0.5237669E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1495744 magnetization
Broyden mixing:
rms(total) = 0.10053E-01 rms(broyden)= 0.10045E-01
rms(prec ) = 0.11595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
5.7939 2.8141 2.4716 1.2761 1.2761 1.0861 1.0861 1.1542 0.6963 0.6963
0.8526 0.8526 0.7596 0.7596 0.4652 0.4652 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20760.82592533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30898787
PAW double counting = 18935.72637687 -18791.26899565
entropy T*S EENTRO = 0.05100271
eigenvalues EBANDS = -2136.16021738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45394142 eV
energy without entropy = -383.50494413 energy(sigma->0) = -383.47094232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5727485E-02 (-0.9259988E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1490291 magnetization
Broyden mixing:
rms(total) = 0.52982E-02 rms(broyden)= 0.52590E-02
rms(prec ) = 0.58638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
6.1373 2.8741 2.3729 1.5689 1.5689 1.1635 1.0913 1.0913 0.9901 0.9901
0.6764 0.6764 0.7287 0.7287 0.6672 0.4651 0.4651 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20762.41558549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30883168
PAW double counting = 18940.71420502 -18796.25719733
entropy T*S EENTRO = 0.05001718
eigenvalues EBANDS = -2134.57476944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45966890 eV
energy without entropy = -383.50968608 energy(sigma->0) = -383.47634129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3173320E-02 (-0.3056814E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1487651 magnetization
Broyden mixing:
rms(total) = 0.41365E-02 rms(broyden)= 0.41314E-02
rms(prec ) = 0.46144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
6.5701 3.1923 2.2841 2.2841 1.0951 1.0951 1.2045 1.2045 1.0667 1.0667
0.6726 0.6726 0.7184 0.7184 0.7177 0.7177 0.4651 0.4651 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20762.90778565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30598843
PAW double counting = 18942.10166613 -18797.64410702
entropy T*S EENTRO = 0.05016352
eigenvalues EBANDS = -2134.08359712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46284222 eV
energy without entropy = -383.51300574 energy(sigma->0) = -383.47956339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2277174E-02 (-0.1208446E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1488074 magnetization
Broyden mixing:
rms(total) = 0.29623E-02 rms(broyden)= 0.29564E-02
rms(prec ) = 0.32887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
7.2602 3.4394 2.3584 2.3584 1.4784 1.4784 1.0836 1.0836 1.0451 0.9418
0.9418 0.6860 0.6860 0.7490 0.7490 0.7034 0.7034 0.4651 0.4651 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.25583568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30132294
PAW double counting = 18943.20287990 -18798.74467586
entropy T*S EENTRO = 0.05013282
eigenvalues EBANDS = -2133.73377300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46511939 eV
energy without entropy = -383.51525221 energy(sigma->0) = -383.48183033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1292314E-02 (-0.1017398E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1489931 magnetization
Broyden mixing:
rms(total) = 0.28875E-02 rms(broyden)= 0.28765E-02
rms(prec ) = 0.31573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
7.3242 3.5862 2.3916 2.3916 1.6164 1.6164 1.0304 1.0304 1.0688 1.0688
0.6783 0.6783 0.9203 0.8393 0.8393 0.7412 0.7412 0.6714 0.4651 0.4651
0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.49474914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29966572
PAW double counting = 18943.15114674 -18798.69239732
entropy T*S EENTRO = 0.05025606
eigenvalues EBANDS = -2133.49516326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46641171 eV
energy without entropy = -383.51666777 energy(sigma->0) = -383.48316373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8572700E-03 (-0.4268387E-05)
number of electron 184.0000076 magnetization
augmentation part 6.1489130 magnetization
Broyden mixing:
rms(total) = 0.14485E-02 rms(broyden)= 0.14397E-02
rms(prec ) = 0.16216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
7.7551 3.8462 2.4490 2.4490 2.2038 1.1877 1.1877 1.2426 0.9825 0.9825
0.6822 0.6822 0.9574 0.9574 0.8772 0.8772 0.7203 0.7203 0.6787 0.4651
0.4651 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.55760664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29862336
PAW double counting = 18942.76163347 -18798.30312859
entropy T*S EENTRO = 0.05033911
eigenvalues EBANDS = -2133.43195917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46726898 eV
energy without entropy = -383.51760808 energy(sigma->0) = -383.48404868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4978918E-03 (-0.1674439E-05)
number of electron 184.0000076 magnetization
augmentation part 6.1489181 magnetization
Broyden mixing:
rms(total) = 0.11670E-02 rms(broyden)= 0.11666E-02
rms(prec ) = 0.13176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
7.8529 4.4125 2.4842 2.4842 1.6432 1.3405 1.3405 1.2548 1.2548 0.9555
0.9555 0.9810 0.9810 0.6843 0.6843 0.8396 0.8396 0.7144 0.7144 0.4651
0.4651 0.6639 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.63389155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29789854
PAW double counting = 18942.86968335 -18798.41132247
entropy T*S EENTRO = 0.05032288
eigenvalues EBANDS = -2133.35528711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46776687 eV
energy without entropy = -383.51808975 energy(sigma->0) = -383.48454116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2888267E-03 (-0.1354831E-05)
number of electron 184.0000076 magnetization
augmentation part 6.1489024 magnetization
Broyden mixing:
rms(total) = 0.94823E-03 rms(broyden)= 0.94744E-03
rms(prec ) = 0.10749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
8.0434 4.8824 2.5306 2.5306 1.9679 1.9679 1.1462 1.1462 1.1797 1.1216
1.1216 0.9778 0.9778 0.6828 0.6828 0.7280 0.7280 0.8329 0.8329 0.8305
0.4651 0.4651 0.4053 0.6704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.64791438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29728896
PAW double counting = 18943.29754406 -18798.83934945
entropy T*S EENTRO = 0.05027996
eigenvalues EBANDS = -2133.34073434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46805570 eV
energy without entropy = -383.51833566 energy(sigma->0) = -383.48481568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2031567E-03 (-0.2058218E-05)
number of electron 184.0000076 magnetization
augmentation part 6.1488411 magnetization
Broyden mixing:
rms(total) = 0.87673E-03 rms(broyden)= 0.87061E-03
rms(prec ) = 0.97685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
8.2531 5.1698 2.7307 2.7307 1.8747 1.8747 1.7923 1.0641 1.0641 1.1434
1.1434 0.9750 0.9750 0.6827 0.6827 0.9067 0.9067 0.7260 0.7260 0.7523
0.7523 0.6873 0.4651 0.4651 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.67159833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29686184
PAW double counting = 18943.49529009 -18799.03727835
entropy T*S EENTRO = 0.05016563
eigenvalues EBANDS = -2133.31652923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46825885 eV
energy without entropy = -383.51842448 energy(sigma->0) = -383.48498073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1167597E-03 (-0.6464981E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1488378 magnetization
Broyden mixing:
rms(total) = 0.57978E-03 rms(broyden)= 0.57960E-03
rms(prec ) = 0.63374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
8.3963 5.5865 2.9013 2.5354 1.8483 1.8483 1.8612 1.3656 1.0982 1.0982
0.9962 0.9962 0.6826 0.6826 1.0101 1.0101 0.7361 0.7361 0.8594 0.8594
0.8270 0.8270 0.4651 0.4651 0.4053 0.6726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.69986309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29696161
PAW double counting = 18943.09189007 -18798.63384420
entropy T*S EENTRO = 0.05020986
eigenvalues EBANDS = -2133.28855935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46837561 eV
energy without entropy = -383.51858547 energy(sigma->0) = -383.48511223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4740948E-04 (-0.2698129E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1488472 magnetization
Broyden mixing:
rms(total) = 0.45490E-03 rms(broyden)= 0.45474E-03
rms(prec ) = 0.50038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
8.5548 5.8583 3.1730 2.5154 2.0405 2.0405 1.3817 1.3817 1.2302 1.2302
1.0482 1.0482 0.9910 0.9910 0.6825 0.6825 0.9974 0.8798 0.8798 0.7276
0.7276 0.4651 0.4651 0.4053 0.7694 0.7694 0.6824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.70851758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29692885
PAW double counting = 18943.12432199 -18798.66626468
entropy T*S EENTRO = 0.05021843
eigenvalues EBANDS = -2133.27993953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46842302 eV
energy without entropy = -383.51864145 energy(sigma->0) = -383.48516250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3076446E-04 (-0.1034088E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1488545 magnetization
Broyden mixing:
rms(total) = 0.19769E-03 rms(broyden)= 0.19687E-03
rms(prec ) = 0.22033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
8.7127 6.0979 3.4024 2.5232 2.2021 2.2021 1.6944 1.6944 1.2989 1.1026
1.1026 1.0081 1.0081 0.6826 0.6826 1.0537 1.0537 0.9310 0.9310 0.7309
0.7309 0.4651 0.4651 0.4053 0.8377 0.7650 0.7650 0.6791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.71379679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29685401
PAW double counting = 18943.06877083 -18798.61067273
entropy T*S EENTRO = 0.05021843
eigenvalues EBANDS = -2133.27465704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46845379 eV
energy without entropy = -383.51867222 energy(sigma->0) = -383.48519326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2305322E-04 (-0.1129607E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1488734 magnetization
Broyden mixing:
rms(total) = 0.25999E-03 rms(broyden)= 0.25875E-03
rms(prec ) = 0.27938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
8.6812 6.4421 3.3352 2.5968 2.5968 2.5820 1.6999 1.6999 1.1296 1.1296
1.1606 1.1606 0.6826 0.6826 0.9972 0.9972 0.4651 0.4651 0.4053 0.7296
0.7296 1.0072 1.0072 0.9914 0.7977 0.7977 0.8505 0.8505 0.6790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.71768281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29676520
PAW double counting = 18942.99064329 -18798.53248974
entropy T*S EENTRO = 0.05022445
eigenvalues EBANDS = -2133.27076672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46847684 eV
energy without entropy = -383.51870129 energy(sigma->0) = -383.48521832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1474539E-04 (-0.5305382E-07)
number of electron 184.0000076 magnetization
augmentation part 6.1488703 magnetization
Broyden mixing:
rms(total) = 0.14260E-03 rms(broyden)= 0.14254E-03
rms(prec ) = 0.15155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
8.8350 6.7588 4.2302 2.7074 2.4208 1.9981 1.9981 1.4522 1.4522 1.4354
1.0866 1.0866 1.0146 1.0146 1.1516 0.6826 0.6826 0.9716 0.9716 0.7302
0.7302 0.4651 0.4651 0.4053 0.9661 0.7840 0.7840 0.8188 0.8188 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.72164873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29683330
PAW double counting = 18942.97711537 -18798.51897438
entropy T*S EENTRO = 0.05022450
eigenvalues EBANDS = -2133.26687114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46849159 eV
energy without entropy = -383.51871609 energy(sigma->0) = -383.48523309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5099413E-05 (-0.3409356E-07)
number of electron 184.0000076 magnetization
augmentation part 6.1488703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.47312390
-Hartree energ DENC = -20763.72684739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29692393
PAW double counting = 18942.93089603 -18798.47276072
entropy T*S EENTRO = 0.05022853
eigenvalues EBANDS = -2133.26176656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46849669 eV
energy without entropy = -383.51872522 energy(sigma->0) = -383.48523953
--------------------------------------------------------------------------------------------------------
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 -57.5830 2 -57.4193 3 -57.9650 4 -57.6532 5 -57.5610
6 -58.0263 7 -93.0641 8 -93.5204 9 -93.0463 10 -92.7691
11 -92.7661 12 -93.1822 13 -93.5821 14 -93.1346 15 -92.8184
16 -92.7847 17 -79.3650 18 -79.7062 19 -80.4345 20 -80.2483
21 -79.5149 22 -79.8166 23 -80.5018 24 -80.3120 25 -71.9705
26 -72.2115 27 -72.2410 28 -71.9328 29 -72.1473 30 -72.3225
31 -41.7029 32 -41.6082 33 -43.4103 34 -41.2175 35 -41.1714
36 -41.2799 37 -41.7601 38 -41.7965 39 -41.7282 40 -44.7580
41 -44.6944 42 -39.7535 43 -39.7453 44 -39.6873 45 -39.7694
46 -39.7142 47 -39.7961 48 -42.9133 49 -42.9290 50 -42.8990
51 -42.9664 52 -41.7741 53 -41.6924 54 -43.5349 55 -41.4236
56 -41.3630 57 -41.4828 58 -41.8235 59 -41.8470 60 -41.7940
61 -44.8215 62 -44.7620 63 -39.9069 64 -39.8420 65 -39.8466
66 -39.8181 67 -39.7334 68 -39.7842 69 -42.9054 70 -42.9098
71 -43.0290 72 -43.0465
E-fermi : -5.1767 XC(G=0): -1.0308 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0701 2.00000
2 -25.0122 2.00000
3 -24.5295 2.00000
4 -24.4555 2.00000
5 -24.1590 2.00000
6 -24.0575 2.00000
7 -23.6499 2.00000
8 -23.5256 2.00000
9 -20.5216 2.00000
10 -20.5094 2.00000
11 -20.3253 2.00000
12 -20.3238 2.00000
13 -19.5443 2.00000
14 -19.5387 2.00000
15 -17.3041 2.00000
16 -17.2261 2.00000
17 -16.8240 2.00000
18 -16.6987 2.00000
19 -16.4235 2.00000
20 -16.2753 2.00000
21 -13.7214 2.00000
22 -13.5967 2.00000
23 -13.3779 2.00000
24 -13.2307 2.00000
25 -12.8121 2.00000
26 -12.7546 2.00000
27 -12.5747 2.00000
28 -12.5184 2.00000
29 -12.2621 2.00000
30 -12.1373 2.00000
31 -11.7002 2.00000
32 -11.6236 2.00000
33 -11.4387 2.00000
34 -11.3381 2.00000
35 -11.3056 2.00000
36 -11.2845 2.00000
37 -10.5627 2.00000
38 -10.5187 2.00000
39 -10.2513 2.00000
40 -10.1751 2.00000
41 -10.0195 2.00000
42 -9.9212 2.00000
43 -9.8579 2.00000
44 -9.7828 2.00000
45 -9.6570 2.00000
46 -9.6396 2.00000
47 -9.5516 2.00000
48 -9.5230 2.00000
49 -9.4492 2.00000
50 -9.3923 2.00000
51 -9.2925 2.00000
52 -9.1963 2.00000
53 -9.1602 2.00000
54 -9.1010 2.00000
55 -9.0783 2.00000
56 -8.9403 2.00000
57 -8.8132 2.00000
58 -8.7154 2.00000
59 -8.6403 2.00000
60 -8.6338 2.00000
61 -8.4764 2.00000
62 -8.4436 2.00000
63 -8.2218 2.00000
64 -8.1784 2.00000
65 -8.1111 2.00000
66 -8.0723 2.00000
67 -7.9252 2.00000
68 -7.9230 2.00000
69 -7.8604 2.00000
70 -7.7908 2.00000
71 -7.5310 2.00000
72 -7.4633 2.00000
73 -7.4364 2.00000
74 -7.3508 2.00000
75 -7.1950 2.00000
76 -7.1101 2.00000
77 -7.0621 2.00000
78 -7.0351 2.00000
79 -6.8789 2.00000
80 -6.8510 2.00000
81 -6.7733 2.00000
82 -6.7299 2.00000
83 -6.7098 2.00000
84 -6.5620 2.00000
85 -6.1000 2.00000
86 -6.0507 2.00000
87 -5.9490 2.00000
88 -5.8911 2.00001
89 -5.3863 2.05879
90 -5.3855 2.05821
91 -5.3371 1.98105
92 -5.3118 1.90194
93 -0.8334 -0.00000
94 -0.7637 -0.00000
95 -0.3713 -0.00000
96 -0.3104 -0.00000
97 -0.1955 -0.00000
98 -0.1070 -0.00000
99 -0.0477 -0.00000
100 -0.0140 -0.00000
101 0.1497 0.00000
102 0.2530 0.00000
103 0.2879 0.00000
104 0.3441 0.00000
105 0.3873 0.00000
106 0.4092 0.00000
107 0.5255 0.00000
108 0.5365 0.00000
109 0.5619 0.00000
110 0.6138 0.00000
111 0.6532 0.00000
112 0.6706 0.00000
113 0.6791 0.00000
114 0.7049 0.00000
115 0.7536 0.00000
116 0.7822 0.00000
117 0.8073 0.00000
118 0.8216 0.00000
119 0.8409 0.00000
120 0.8570 0.00000
121 0.9123 0.00000
122 0.9237 0.00000
123 0.9372 0.00000
124 1.0522 0.00000
125 1.0664 0.00000
126 1.0841 0.00000
127 1.0979 0.00000
128 1.1181 0.00000
129 1.1625 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.003 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.102 0.204 -0.036 0.015 0.032 -0.006
-3.073 1.330 -0.077 -0.160 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4999.50958 3984.62218 5422.32857 646.16381 -455.52085 1350.98557
Hartree 6975.23234 6118.44673 7670.05453 545.94566 -383.94159 1301.02214
E(xc) -723.89952 -724.19342 -723.99078 0.27375 -0.30278 -0.05598
Local -13966.05393-12092.05498-15060.03284 -1184.19100 817.86072 -2653.78448
n-local -65.20922 -62.97051 -64.76524 -0.01389 -0.16978 -1.38803
augment 10.93969 10.20085 10.08222 -0.36233 1.45500 -0.05257
Kinetic 2746.39984 2742.34679 2722.67889 -7.39695 20.77461 3.57741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3184744 -10.8396117 -10.8818923 0.4190622 0.1553288 0.3040624
in kB -1.8368917 -1.9296645 -1.9371912 0.0746013 0.0276516 0.0541291
external PRESSURE = -1.9012491 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.310E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.113E+01 0.136E+01 0.328E+01 -.793E-04 -.201E-04 0.441E-04
0.566E+02 0.183E+03 0.278E+02 -.563E+02 -.180E+03 -.275E+02 -.312E+00 -.305E+01 -.257E+00 -.186E-04 -.863E-04 -.843E-05
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.257E+00 -.379E-04 0.519E-05 0.178E-05
-.130E+03 -.302E+02 -.105E+03 0.127E+03 0.304E+02 0.102E+03 0.270E+01 -.152E+00 0.259E+01 0.529E-04 -.435E-04 0.236E-04
0.713E+02 -.609E+02 -.948E+02 -.685E+02 0.603E+02 0.935E+02 -.283E+01 0.689E+00 0.121E+01 0.256E-03 -.114E-04 0.171E-03
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.222E+01 0.165E+01 0.126E+01 0.546E-04 0.207E-05 0.819E-04
0.833E+02 0.547E+02 -.149E+01 -.855E+02 -.565E+02 -.129E+00 0.220E+01 0.183E+01 0.161E+01 -.409E-04 -.371E-04 0.146E-04
0.116E+03 0.231E+02 -.216E+02 -.116E+03 -.259E+02 0.233E+02 0.176E+00 0.284E+01 -.164E+01 -.489E-04 -.426E-04 0.936E-05
-.236E+02 -.159E+03 0.264E+02 0.252E+02 0.162E+03 -.276E+02 -.163E+01 -.252E+01 0.121E+01 -.220E-03 -.876E-04 0.670E-04
-.471E+02 0.967E+02 0.766E+02 0.486E+02 -.976E+02 -.776E+02 -.151E+01 0.789E+00 0.969E+00 -.220E-03 -.536E-03 -.355E-05
0.167E+02 0.163E+03 -.761E+02 -.169E+02 -.165E+03 0.775E+02 0.220E+00 0.218E+01 -.142E+01 -.757E-04 -.876E-04 0.800E-04
-.354E+02 -.508E+02 -.462E+02 0.337E+02 0.535E+02 0.468E+02 0.171E+01 -.274E+01 -.655E+00 0.186E-03 -.130E-03 0.387E-04
-.414E+02 -.888E+02 -.562E+02 0.394E+02 0.885E+02 0.588E+02 0.199E+01 0.347E+00 -.264E+01 0.101E-04 -.390E-04 0.739E-05
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.193E+01 0.230E+01 0.147E+01 -.101E-05 -.250E-03 -.276E-04
0.531E+02 0.101E+03 0.884E+02 -.549E+02 -.102E+03 -.900E+02 0.186E+01 0.403E+00 0.159E+01 0.375E-03 -.306E-03 0.211E-04
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.140E+01 0.160E+00 -.195E+01 0.156E-03 -.139E-03 -.260E-03
-.866E+02 -.649E+02 0.261E+03 0.123E+03 0.621E+02 -.271E+03 -.360E+02 0.276E+01 0.104E+02 -.947E-04 -.737E-04 -.637E-04
0.750E+02 -.557E+02 -.103E+03 -.819E+02 0.528E+02 0.121E+03 0.688E+01 0.292E+01 -.176E+02 -.975E-04 -.671E-04 0.287E-04
0.638E+02 -.111E+03 0.243E+03 -.300E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.166E+01 -.892E-04 -.700E-04 -.233E-04
0.233E+03 -.228E+03 -.519E+02 -.217E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.853E+01 -.655E-04 -.889E-04 0.956E-04
-.338E+02 0.214E+02 0.293E+03 0.185E+02 -.501E+02 -.312E+03 0.153E+02 0.287E+02 0.186E+02 0.326E-03 -.104E-03 0.503E-04
-.207E+03 0.461E+02 -.837E+02 0.212E+03 -.445E+02 0.984E+02 -.534E+01 -.166E+01 -.147E+02 0.136E-03 -.296E-03 -.575E-04
-.856E+02 -.119E+03 0.250E+03 0.750E+02 0.864E+02 -.256E+03 0.107E+02 0.328E+02 0.556E+01 0.108E-03 -.670E-04 -.255E-04
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.459E+01 -.263E+02 0.139E+02 0.234E+02 -.734E-04 -.702E-04 0.738E-04
-.517E+01 0.498E+02 -.662E+01 0.493E+01 -.514E+02 0.712E+01 0.145E+00 0.157E+01 -.469E+00 -.332E-03 -.275E-03 0.151E-03
0.971E+02 0.413E+02 -.203E+03 -.960E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.310E+01 -.952E-04 -.318E-04 0.156E-03
0.138E+02 -.120E+03 0.704E+02 -.277E+02 0.121E+03 -.752E+02 0.139E+02 -.157E+00 0.481E+01 0.383E-03 -.136E-03 0.146E-03
-.396E+02 0.129E+03 -.470E-01 0.385E+02 -.130E+03 0.467E+00 0.111E+01 0.665E+00 -.425E+00 0.245E-03 -.411E-03 -.202E-03
-.677E+02 0.790E+02 -.211E+03 0.544E+02 -.843E+02 0.217E+03 0.133E+02 0.532E+01 -.607E+01 0.227E-03 -.288E-04 -.150E-03
-.729E+02 0.183E+03 0.100E+03 0.591E+02 -.184E+03 -.106E+03 0.138E+02 0.119E+01 0.593E+01 -.668E-04 0.299E-05 0.488E-04
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.246E-04 -.780E-05 0.305E-04
0.898E+01 -.738E+02 -.428E+02 -.785E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.184E-04 0.119E-04 0.210E-04
0.452E+02 -.465E+02 0.774E+02 -.513E+02 0.498E+02 -.814E+02 0.614E+01 -.336E+01 0.395E+01 -.156E-04 -.452E-05 -.193E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 -.398E-05 -.270E-04 0.183E-04
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.465E+01 0.190E+01 0.196E+01 0.103E-04 -.358E-04 -.970E-05
0.493E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 -.124E-04 -.234E-04 -.167E-04
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 -.103E-04 0.173E-05 -.573E-05
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.121E-04 0.387E-05 0.128E-04
0.283E+01 0.677E+02 0.277E+02 0.414E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 -.632E-05 -.111E-05 -.519E-05
0.642E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.566E+01 -.164E-04 -.226E-05 -.207E-04
0.113E+03 0.204E+00 -.449E+02 -.120E+03 -.207E+01 0.483E+02 0.737E+01 0.186E+01 -.336E+01 -.428E-04 -.152E-04 0.332E-04
-.122E+02 -.344E+02 0.488E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.863E+00 0.287E+01 -.580E-04 -.459E-05 -.271E-04
0.829E+01 -.628E+02 -.271E+02 -.835E+01 0.653E+02 0.291E+02 0.600E-01 -.246E+01 -.191E+01 -.495E-04 0.584E-05 0.319E-04
-.124E+02 0.412E+02 -.859E+01 0.138E+02 -.433E+02 0.102E+02 -.148E+01 0.211E+01 -.159E+01 0.352E-04 -.119E-03 0.368E-04
-.639E+01 0.229E+02 0.569E+02 0.651E+01 -.237E+02 -.600E+02 -.141E+00 0.728E+00 0.301E+01 -.123E-04 -.892E-04 -.575E-04
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.381E+00 0.194E+01 0.205E+01 0.125E+01 -.556E-05 -.272E-04 0.804E-05
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.102E-04 -.323E-04 0.182E-04
0.862E+02 -.192E+02 -.263E+02 -.930E+02 0.214E+02 0.251E+02 0.675E+01 -.225E+01 0.112E+01 -.162E-04 -.309E-05 0.261E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.474E+01 -.175E-04 -.218E-05 0.235E-04
-.406E+02 -.386E+02 0.693E+02 0.455E+02 0.408E+02 -.742E+02 -.488E+01 -.218E+01 0.482E+01 0.195E-03 0.707E-04 -.156E-03
0.158E+01 -.545E+02 -.591E+02 -.482E+00 0.577E+02 0.654E+02 -.120E+01 -.323E+01 -.633E+01 0.645E-04 0.105E-03 0.230E-03
-.208E+02 -.105E+02 -.859E+02 0.203E+02 0.106E+02 0.911E+02 0.551E+00 -.104E+00 -.523E+01 0.724E-05 -.460E-05 0.209E-04
-.941E+02 0.160E+02 -.782E+01 0.990E+02 -.178E+02 0.697E+01 -.490E+01 0.182E+01 0.845E+00 0.134E-04 -.234E-04 -.306E-05
-.368E+02 -.627E+02 0.746E+02 0.398E+02 0.695E+02 -.775E+02 -.299E+01 -.684E+01 0.287E+01 0.401E-04 -.741E-05 0.576E-06
0.137E+02 -.449E+01 -.822E+02 -.137E+02 0.348E+01 0.877E+02 0.633E-01 0.102E+01 -.534E+01 0.369E-04 -.442E-05 0.373E-04
0.387E+02 0.248E+02 0.388E+01 -.420E+02 -.286E+02 -.625E+01 0.324E+01 0.372E+01 0.238E+01 0.110E-03 -.201E-04 0.771E-04
0.394E+02 -.664E+02 -.106E+02 -.415E+02 0.711E+02 0.987E+01 0.213E+01 -.477E+01 0.805E+00 0.574E-04 0.176E-04 0.507E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.871E+02 -.161E+02 0.170E+00 -.493E+01 0.214E+01 0.113E-04 -.170E-04 0.215E-04
0.401E+01 -.356E+02 -.735E+02 -.378E+01 0.361E+02 0.788E+02 -.228E+00 -.553E+00 -.532E+01 0.931E-05 -.184E-05 0.191E-04
0.618E+02 -.152E+02 -.431E+00 -.665E+02 0.129E+02 -.669E+00 0.473E+01 0.232E+01 0.110E+01 0.314E-04 0.108E-04 0.246E-04
-.357E+02 -.890E+02 0.868E+02 0.377E+02 0.953E+02 -.918E+02 -.204E+01 -.627E+01 0.504E+01 0.864E-05 -.199E-04 -.564E-05
-.376E+02 -.904E+02 -.711E+02 0.379E+02 0.965E+02 0.768E+02 -.353E+00 -.607E+01 -.570E+01 -.712E-05 0.947E-05 0.390E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.723E+00 0.156E+00 0.298E+01 0.561E-05 -.603E-04 0.323E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.841E+00 -.170E+01 -.165E-04 -.347E-04 -.311E-04
0.370E+02 0.444E+02 0.628E-02 -.396E+02 -.458E+02 0.986E+00 0.263E+01 0.134E+01 -.985E+00 0.107E-03 -.219E-04 -.203E-04
0.648E+01 0.177E+01 0.527E+02 -.702E+01 0.118E-01 -.552E+02 0.537E+00 -.178E+01 0.249E+01 0.768E-04 -.999E-04 0.690E-04
0.363E+02 -.228E+01 -.284E+02 -.387E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.193E+00 0.530E-04 -.433E-04 -.539E-05
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.255E+02 0.110E+01 0.285E+01 -.389E+00 0.446E-04 0.479E-05 -.613E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 0.304E-04 0.217E-04 -.237E-04
-.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.433E-04 -.194E-04 -.482E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.129E-03 -.269E-04 0.156E-03
-.352E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.194E+01 0.539E+01 -.432E+01 -.521E-04 0.168E-03 -.986E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.588E+02 -.315E+02 0.995E-13 0.483E-12 0.142E-13 -.390E+02 0.587E+02 0.315E+02 0.131E-02 -.389E-02 0.912E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30811 10.55546 4.77353 0.007731 -0.001576 -0.013647
7.86724 7.95252 4.04091 0.009517 -0.020384 0.009426
3.96132 9.13107 3.29297 0.003415 -0.008665 -0.005734
19.49806 12.76092 7.41606 0.029492 0.043888 0.015492
16.60913 11.60863 7.44377 0.026608 0.094205 -0.050498
17.99942 15.50411 7.41422 -0.005784 -0.020903 0.005905
7.92538 9.81542 4.14684 0.020834 0.004864 -0.003257
4.90777 10.72547 3.55818 0.006931 -0.026007 0.014336
10.66993 10.80110 5.28790 -0.007581 -0.048192 -0.011589
13.33800 9.50754 5.29438 0.058162 -0.047146 0.030021
11.10093 8.45721 7.15443 0.004462 0.004625 -0.017755
18.31628 11.48512 6.70038 0.008026 0.023792 -0.055356
19.42789 14.49455 6.74416 -0.059156 -0.021766 -0.029783
19.22194 8.43171 6.64473 0.020316 0.024918 -0.014735
17.27492 6.40363 5.58786 0.021904 0.031832 -0.019049
17.12168 7.32270 8.51314 0.008310 -0.022811 0.016401
8.30313 10.47601 2.67915 0.000137 -0.009959 -0.011847
9.12601 10.22123 5.21028 -0.020732 0.002037 -0.006824
5.64279 11.24158 2.14432 -0.001069 0.005761 -0.008243
3.84769 11.94638 3.96330 -0.009260 0.016998 0.006904
18.24050 11.65045 5.05262 -0.005140 0.029450 0.063398
18.90507 9.99073 7.06246 0.028606 -0.045321 0.003839
19.29918 14.27867 5.08630 0.016210 0.005485 0.012154
20.85361 15.32194 6.97873 0.044646 0.004190 -0.015332
11.71232 9.54188 5.91203 -0.087586 -0.010213 0.031280
10.22700 9.21324 8.43440 -0.001168 -0.002655 0.006949
13.98967 11.10224 5.38052 0.011816 0.109038 -0.031906
17.86193 7.38910 6.91574 -0.015048 -0.012049 -0.005154
18.17826 7.69721 9.81769 -0.005478 0.002213 -0.004722
18.32638 5.15018 5.02788 -0.007644 0.002560 0.002464
5.96039 9.98291 5.65021 -0.007338 -0.002232 0.008070
6.54404 11.57177 5.13592 0.001831 0.007879 0.000272
7.53835 10.87986 2.21779 -0.003335 -0.000130 -0.003168
7.71276 7.49196 5.02800 -0.005390 -0.004918 0.008782
8.81875 7.57077 3.63995 -0.004545 0.004872 0.000816
7.06443 7.60983 3.37101 -0.010885 0.000421 -0.008929
3.16597 9.25480 2.54173 0.001945 0.001525 0.003733
3.49512 8.77574 4.22571 0.000771 0.006568 -0.004131
4.63355 8.33467 2.93838 -0.008608 0.004071 0.003576
5.08765 11.70363 1.49657 -0.003513 0.004196 -0.003912
2.99579 11.70033 4.35391 -0.001827 -0.008800 0.003042
11.16160 11.19883 3.94046 0.006262 0.010960 -0.014601
10.63633 11.97562 6.20254 -0.001922 0.034082 0.028667
14.06641 8.46414 6.08707 -0.016126 0.019721 -0.021931
13.40897 9.16256 3.84756 -0.016540 -0.044691 -0.075056
10.15691 7.47435 6.54948 0.000673 -0.001187 -0.002125
12.28538 7.77212 7.74260 0.002260 -0.000515 -0.001434
9.27885 9.54305 8.27078 -0.016973 -0.000810 -0.008194
10.70667 9.82107 9.09438 0.004276 0.006281 0.007887
14.68923 11.40255 4.70432 -0.014670 -0.041985 -0.056689
14.16771 11.54810 6.27739 -0.097525 -0.006899 0.000928
19.37388 12.79197 8.51245 0.003115 -0.002515 -0.006735
20.51961 12.38649 7.22975 0.032943 0.002198 -0.003248
18.61354 12.49746 4.72556 -0.020071 -0.034274 0.014883
16.60718 11.41013 8.52192 0.032051 0.006175 0.129646
15.95761 10.86618 6.96509 0.013508 -0.068092 0.006693
16.16994 12.60603 7.27284 0.033818 -0.043215 0.027249
17.97650 16.51224 6.97325 0.001628 0.010962 -0.002744
18.06081 15.61383 8.50874 0.000534 0.005237 -0.009483
17.03696 15.02050 7.18659 0.012112 0.008462 0.002115
19.53863 15.02708 4.51681 -0.000186 -0.006377 0.003155
20.86577 16.02209 7.64760 0.001510 0.027724 0.024772
19.56848 8.33145 5.19243 -0.003063 0.002774 0.018977
20.39841 8.02475 7.46614 -0.002316 0.002071 0.002312
16.02267 5.76440 6.08003 -0.014988 -0.007052 0.007348
17.03011 7.26132 4.39341 0.000941 -0.007179 0.011442
16.00581 8.30973 8.60644 -0.005678 -0.000440 0.005908
16.60620 5.93275 8.68811 0.007804 0.010960 -0.002354
18.37571 8.66941 10.04084 0.000735 -0.002500 -0.001068
18.98926 7.11551 10.01403 -0.001156 0.003842 0.000787
19.06469 5.37160 4.36390 -0.002429 -0.000712 -0.002179
18.61216 4.39448 5.64657 -0.001109 -0.004669 -0.006214
-----------------------------------------------------------------------------------
total drift: -0.005644 -0.010659 0.001779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4684966851 eV
energy without entropy= -383.5187252179 energy(sigma->0) = -383.48523953
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.266 1.905
10 0.679 0.987 0.241 1.907
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.274 1.913
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.195 0.006 3.175
26 0.964 2.235 0.014 3.212
27 0.965 2.236 0.014 3.215
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.92
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 732.132
User time (sec): 657.619
System time (sec): 74.513
Elapsed time (sec): 734.178
Maximum memory used (kb): 1307820.
Average memory used (kb): N/A
Minor page faults: 423573
Major page faults: 0
Voluntary context switches: 12886