iterations/neb0_image04_iter48_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:11:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.133 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.556 0.581 0.503- 55 1.10 56 1.10 57 1.10 12 1.85
6 0.600 0.776 0.493- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.475 0.349- 45 1.49 44 1.50 25 1.74 27 1.74
11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.575 0.449- 22 1.65 21 1.66 5 1.85 4 1.87
13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.372- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.71 28 1.76
17 0.277 0.521 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.144- 40 0.98 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.66
21 0.606 0.584 0.339- 54 0.98 12 1.66
22 0.631 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.768 0.464- 62 0.96 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.01 49 1.02 11 1.73
27 0.462 0.557 0.350- 51 1.02 50 1.02 10 1.74
28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.654- 70 1.02 69 1.03 16 1.71
30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.586 0.101- 19 0.98
41 0.100 0.584 0.292- 20 0.97
42 0.372 0.560 0.264- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.405- 10 1.50
45 0.446 0.454 0.254- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.310 0.477 0.552- 26 1.01
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.312- 27 1.02
51 0.465 0.579 0.411- 27 1.02
52 0.646 0.640 0.566- 4 1.10
53 0.686 0.621 0.481- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.556 0.574 0.576- 5 1.10
56 0.538 0.540 0.472- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.509- 24 0.96
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.404- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.03
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.289- 30 1.01
72 0.619 0.219 0.374- 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)
0.210908290 0.527730500 0.318515690
0.262619610 0.396971430 0.270760960
0.132565450 0.456467820 0.220413760
0.651308540 0.639187980 0.493514250
0.556415500 0.580904510 0.502909850
0.599506240 0.775527680 0.492921030
0.264569070 0.490160690 0.276792350
0.164211570 0.536146680 0.237911160
0.355856400 0.540371880 0.353526390
0.443560890 0.474509210 0.349487240
0.370345980 0.422486410 0.478043740
0.611849920 0.575253710 0.448683280
0.647464050 0.725388120 0.448194840
0.640609780 0.421722630 0.442819430
0.575320690 0.320738280 0.371651720
0.570331270 0.365991710 0.567042110
0.276820140 0.521389320 0.177703460
0.304322870 0.511640890 0.347693560
0.188431730 0.562213990 0.143761790
0.128935740 0.596671020 0.266250470
0.605620030 0.583638510 0.339167560
0.631311240 0.500049940 0.470485090
0.643878450 0.713745920 0.337662030
0.694702280 0.767771670 0.464063570
0.390172380 0.476702840 0.394566250
0.340963630 0.460209450 0.563483790
0.461787610 0.557066510 0.349759290
0.594891090 0.370009030 0.460409860
0.605393930 0.384794950 0.653677230
0.610167130 0.257915590 0.333652440
0.199233810 0.499301060 0.377064880
0.218958200 0.578555350 0.342403290
0.251698860 0.543762730 0.147950840
0.257290310 0.373694230 0.336343850
0.294302830 0.377863690 0.243950140
0.235858300 0.380445530 0.225680180
0.106071880 0.463065470 0.170349540
0.116869710 0.439144020 0.282699470
0.154687070 0.416246560 0.196903600
0.169702410 0.585532210 0.100550680
0.100308970 0.583785860 0.291779850
0.372444330 0.560265420 0.264037440
0.354914840 0.598901230 0.414949020
0.469240490 0.424904260 0.404577870
0.446177670 0.453874580 0.254195890
0.338988570 0.373160820 0.437455380
0.410117260 0.388418650 0.516555500
0.309547770 0.476713000 0.551881010
0.356934540 0.491224750 0.607148590
0.489050120 0.567276940 0.311582660
0.465080630 0.578643730 0.410928420
0.646113970 0.639967460 0.566335730
0.685554940 0.621349190 0.481319930
0.619213840 0.624067940 0.314689420
0.556168800 0.573630560 0.575530480
0.537525010 0.539956130 0.471820790
0.540008070 0.628797570 0.487329860
0.598731910 0.826057940 0.463706440
0.601655350 0.781178870 0.565941640
0.567241000 0.751664330 0.478252870
0.650954400 0.751404640 0.299656230
0.695025540 0.801754660 0.509216630
0.651890030 0.416914120 0.345871860
0.679762700 0.401215720 0.497693440
0.533611480 0.288799290 0.404312670
0.567105150 0.363474560 0.291860690
0.532792780 0.414763020 0.574119110
0.553463250 0.296178680 0.578340400
0.611956560 0.433892320 0.668253000
0.632634720 0.356101420 0.667235290
0.634578350 0.268580450 0.289389480
0.619369840 0.219395010 0.374419870
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)
0.21090829 0.52773050 0.31851569
0.26261961 0.39697143 0.27076096
0.13256545 0.45646782 0.22041376
0.65130854 0.63918798 0.49351425
0.55641550 0.58090451 0.50290985
0.59950624 0.77552768 0.49292103
0.26456907 0.49016069 0.27679235
0.16421157 0.53614668 0.23791116
0.35585640 0.54037188 0.35352639
0.44356089 0.47450921 0.34948724
0.37034598 0.42248641 0.47804374
0.61184992 0.57525371 0.44868328
0.64746405 0.72538812 0.44819484
0.64060978 0.42172263 0.44281943
0.57532069 0.32073828 0.37165172
0.57033127 0.36599171 0.56704211
0.27682014 0.52138932 0.17770346
0.30432287 0.51164089 0.34769356
0.18843173 0.56221399 0.14376179
0.12893574 0.59667102 0.26625047
0.60562003 0.58363851 0.33916756
0.63131124 0.50004994 0.47048509
0.64387845 0.71374592 0.33766203
0.69470228 0.76777167 0.46406357
0.39017238 0.47670284 0.39456625
0.34096363 0.46020945 0.56348379
0.46178761 0.55706651 0.34975929
0.59489109 0.37000903 0.46040986
0.60539393 0.38479495 0.65367723
0.61016713 0.25791559 0.33365244
0.19923381 0.49930106 0.37706488
0.21895820 0.57855535 0.34240329
0.25169886 0.54376273 0.14795084
0.25729031 0.37369423 0.33634385
0.29430283 0.37786369 0.24395014
0.23585830 0.38044553 0.22568018
0.10607188 0.46306547 0.17034954
0.11686971 0.43914402 0.28269947
0.15468707 0.41624656 0.19690360
0.16970241 0.58553221 0.10055068
0.10030897 0.58378586 0.29177985
0.37244433 0.56026542 0.26403744
0.35491484 0.59890123 0.41494902
0.46924049 0.42490426 0.40457787
0.44617767 0.45387458 0.25419589
0.33898857 0.37316082 0.43745538
0.41011726 0.38841865 0.51655550
0.30954777 0.47671300 0.55188101
0.35693454 0.49122475 0.60714859
0.48905012 0.56727694 0.31158266
0.46508063 0.57864373 0.41092842
0.64611397 0.63996746 0.56633573
0.68555494 0.62134919 0.48131993
0.61921384 0.62406794 0.31468942
0.55616880 0.57363056 0.57553048
0.53752501 0.53995613 0.47182079
0.54000807 0.62879757 0.48732986
0.59873191 0.82605794 0.46370644
0.60165535 0.78117887 0.56594164
0.56724100 0.75166433 0.47825287
0.65095440 0.75140464 0.29965623
0.69502554 0.80175466 0.50921663
0.65189003 0.41691412 0.34587186
0.67976270 0.40121572 0.49769344
0.53361148 0.28879929 0.40431267
0.56710515 0.36347456 0.29186069
0.53279278 0.41476302 0.57411911
0.55346325 0.29617868 0.57834040
0.61195656 0.43389232 0.66825300
0.63263472 0.35610142 0.66723529
0.63457835 0.26858045 0.28938948
0.61936984 0.21939501 0.37441987
position of ions in cartesian coordinates (Angst):
6.32724870 10.55461000 4.77773535
7.87858830 7.93942860 4.06141440
3.97696350 9.12935640 3.30620640
19.53925620 12.78375960 7.40271375
16.69246500 11.61809020 7.54364775
17.98518720 15.51055360 7.39381545
7.93707210 9.80321380 4.15188525
4.92634710 10.72293360 3.56866740
10.67569200 10.80743760 5.30289585
13.30682670 9.49018420 5.24230860
11.11037940 8.44972820 7.17065610
18.35549760 11.50507420 6.73024920
19.42392150 14.50776240 6.72292260
19.21829340 8.43445260 6.64229145
17.25962070 6.41476560 5.57477580
17.10993810 7.31983420 8.50563165
8.30460420 10.42778640 2.66555190
9.12968610 10.23281780 5.21540340
5.65295190 11.24427980 2.15642685
3.86807220 11.93342040 3.99375705
18.16860090 11.67277020 5.08751340
18.93933720 10.00099880 7.05727635
19.31635350 14.27491840 5.06493045
20.84106840 15.35543340 6.96095355
11.70517140 9.53405680 5.91849375
10.22890890 9.20418900 8.45225685
13.85362830 11.14133020 5.24638935
17.84673270 7.40018060 6.90614790
18.16181790 7.69589900 9.80515845
18.30501390 5.15831180 5.00478660
5.97701430 9.98602120 5.65597320
6.56874600 11.57110700 5.13604935
7.55096580 10.87525460 2.21926260
7.71870930 7.47388460 5.04515775
8.82908490 7.55727380 3.65925210
7.07574900 7.60891060 3.38520270
3.18215640 9.26130940 2.55524310
3.50609130 8.78288040 4.24049205
4.64061210 8.32493120 2.95355400
5.09107230 11.71064420 1.50826020
3.00926910 11.67571720 4.37669775
11.17332990 11.20530840 3.96056160
10.64744520 11.97802460 6.22423530
14.07721470 8.49808520 6.06866805
13.38533010 9.07749160 3.81293835
10.16965710 7.46321640 6.56183070
12.30351780 7.76837300 7.74833250
9.28643310 9.53426000 8.27821515
10.70803620 9.82449500 9.10722885
14.67150360 11.34553880 4.67373990
13.95241890 11.57287460 6.16392630
19.38341910 12.79934920 8.49503595
20.56664820 12.42698380 7.21979895
18.57641520 12.48135880 4.72034130
16.68506400 11.47261120 8.63295720
16.12575030 10.79912260 7.07731185
16.20024210 12.57595140 7.30994790
17.96195730 16.52115880 6.95559660
18.04966050 15.62357740 8.48912460
17.01723000 15.03328660 7.17379305
19.52863200 15.02809280 4.49484345
20.85076620 16.03509320 7.63824945
19.55670090 8.33828240 5.18807790
20.39288100 8.02431440 7.46540160
16.00834440 5.77598580 6.06469005
17.01315450 7.26949120 4.37791035
15.98378340 8.29526040 8.61178665
16.60389750 5.92357360 8.67510600
18.35869680 8.67784640 10.02379500
18.97904160 7.12202840 10.00852935
19.03735050 5.37160900 4.34084220
18.58109520 4.38790020 5.61629805
--------------------------------------------------------------------------------------------------------
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 2382
Maximum index for augmentation-charges 1416 (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) : 0.1448176E+04 (-0.4420470E+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 = 14383.83700035
-Hartree energ DENC = -19902.13655484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87682301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00978404
eigenvalues EBANDS = -1103.26137945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.17562530 eV
energy without entropy = 1448.16584125 energy(sigma->0) = 1448.17236395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224529E+04 (-0.1148079E+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 = 14383.83700035
-Hartree energ DENC = -19902.13655484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87682301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05717943
eigenvalues EBANDS = -2327.83805853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.64634160 eV
energy without entropy = 223.58916217 energy(sigma->0) = 223.62728179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5865813E+03 (-0.5835234E+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 = 14383.83700035
-Hartree energ DENC = -19902.13655484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87682301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03281064
eigenvalues EBANDS = -2914.39502103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.93498970 eV
energy without entropy = -362.96780033 energy(sigma->0) = -362.94592658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7034712E+02 (-0.7010614E+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 = 14383.83700035
-Hartree energ DENC = -19902.13655484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87682301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03832836
eigenvalues EBANDS = -2984.74765514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28210608 eV
energy without entropy = -433.32043444 energy(sigma->0) = -433.29488220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1598348E+01 (-0.1595766E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2775920 magnetization
Broyden mixing:
rms(total) = 0.42592E+01 rms(broyden)= 0.42568E+01
rms(prec ) = 0.44193E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -19902.13655484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87682301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03876506
eigenvalues EBANDS = -2986.34643992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88045416 eV
energy without entropy = -434.91921922 energy(sigma->0) = -434.89337585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588443E+02 (-0.1478600E+02)
number of electron 184.0000008 magnetization
augmentation part 6.3825002 magnetization
Broyden mixing:
rms(total) = 0.20778E+01 rms(broyden)= 0.20770E+01
rms(prec ) = 0.21161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20330.53632295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15994822
PAW double counting = 10123.26903769 -9977.77312046
entropy T*S EENTRO = 0.03952429
eigenvalues EBANDS = -2532.23379195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.99601922 eV
energy without entropy = -389.03554351 energy(sigma->0) = -389.00919398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463703E+01 (-0.1325568E+01)
number of electron 184.0000008 magnetization
augmentation part 6.0932275 magnetization
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.10631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2905 1.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20473.17089294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35298390
PAW double counting = 15012.45651045 -14867.67832615
entropy T*S EENTRO = 0.01646545
eigenvalues EBANDS = -2393.58776306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.53231640 eV
energy without entropy = -385.54878185 energy(sigma->0) = -385.53780488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1483289E+01 (-0.1807264E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1867527 magnetization
Broyden mixing:
rms(total) = 0.42357E+00 rms(broyden)= 0.42352E+00
rms(prec ) = 0.44275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.2842 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20546.86720506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.35740784
PAW double counting = 17243.75246512 -17099.18553510
entropy T*S EENTRO = 0.04506008
eigenvalues EBANDS = -2322.22992620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04902737 eV
energy without entropy = -384.09408745 energy(sigma->0) = -384.06404740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5418038E+00 (-0.9341236E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1616922 magnetization
Broyden mixing:
rms(total) = 0.99993E-01 rms(broyden)= 0.99889E-01
rms(prec ) = 0.11993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.3147 1.0116 1.0116 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20630.92563873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53486703
PAW double counting = 18925.40446328 -18781.13876306
entropy T*S EENTRO = 0.02899467
eigenvalues EBANDS = -2241.48985266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50722354 eV
energy without entropy = -383.53621821 energy(sigma->0) = -383.51688843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5877627E-01 (-0.1148514E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1494735 magnetization
Broyden mixing:
rms(total) = 0.86882E-01 rms(broyden)= 0.86811E-01
rms(prec ) = 0.10440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.3009 1.1857 0.9297 0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20649.90451815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04927667
PAW double counting = 18995.74331088 -18851.44952075
entropy T*S EENTRO = 0.04200114
eigenvalues EBANDS = -2223.00770299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44844726 eV
energy without entropy = -383.49044840 energy(sigma->0) = -383.46244764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2373592E-01 (-0.1437017E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1474489 magnetization
Broyden mixing:
rms(total) = 0.77313E-01 rms(broyden)= 0.77143E-01
rms(prec ) = 0.92240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.1676 1.7101 1.0919 1.0919 0.7610 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20659.77409785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21356094
PAW double counting = 18996.07506210 -18851.74052310
entropy T*S EENTRO = 0.04329047
eigenvalues EBANDS = -2213.32070984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42471134 eV
energy without entropy = -383.46800181 energy(sigma->0) = -383.43914149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2513826E-01 (-0.3386642E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1478865 magnetization
Broyden mixing:
rms(total) = 0.66424E-01 rms(broyden)= 0.66368E-01
rms(prec ) = 0.79985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.1146 2.1146 1.0774 1.0774 0.7188 0.7188 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20675.79293494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46467264
PAW double counting = 18978.21903864 -18833.82403936
entropy T*S EENTRO = 0.04459661
eigenvalues EBANDS = -2197.58961261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39957307 eV
energy without entropy = -383.44416968 energy(sigma->0) = -383.41443861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.7648410E-02 (-0.1251168E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1476703 magnetization
Broyden mixing:
rms(total) = 0.48001E-01 rms(broyden)= 0.47736E-01
rms(prec ) = 0.60486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
2.5426 2.5426 1.1119 1.1119 0.9805 0.5764 0.5764 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20686.10003107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64426414
PAW double counting = 18973.53942255 -18829.12663707
entropy T*S EENTRO = 0.04528844
eigenvalues EBANDS = -2187.47293760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39192466 eV
energy without entropy = -383.43721311 energy(sigma->0) = -383.40702081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1221951E-01 (-0.1486414E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1437244 magnetization
Broyden mixing:
rms(total) = 0.32561E-01 rms(broyden)= 0.32406E-01
rms(prec ) = 0.41110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
2.6745 2.6745 1.1211 1.1211 0.9493 0.9493 0.5662 0.5662 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20703.97587449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93845809
PAW double counting = 18971.65116475 -18827.20240051
entropy T*S EENTRO = 0.04573544
eigenvalues EBANDS = -2169.91549438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37970516 eV
energy without entropy = -383.42544060 energy(sigma->0) = -383.39495030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3793968E-02 (-0.1551945E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1423258 magnetization
Broyden mixing:
rms(total) = 0.14748E-01 rms(broyden)= 0.14685E-01
rms(prec ) = 0.22477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
3.3033 2.5523 1.2421 1.2421 0.9680 0.9680 0.8810 0.5804 0.5804 0.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20714.03849286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05729422
PAW double counting = 18956.44218798 -18811.98519824
entropy T*S EENTRO = 0.04684527
eigenvalues EBANDS = -2159.98484144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38349913 eV
energy without entropy = -383.43034440 energy(sigma->0) = -383.39911422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9108941E-02 (-0.5123397E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1413843 magnetization
Broyden mixing:
rms(total) = 0.12575E-01 rms(broyden)= 0.12544E-01
rms(prec ) = 0.17103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
3.7359 2.5568 1.7229 1.2409 0.9473 0.9473 0.9166 0.8618 0.5899 0.5899
0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20725.04900423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14313951
PAW double counting = 18927.48069952 -18783.01052780
entropy T*S EENTRO = 0.04995037
eigenvalues EBANDS = -2149.08557138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39260807 eV
energy without entropy = -383.44255843 energy(sigma->0) = -383.40925819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.9682522E-02 (-0.5292382E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1413087 magnetization
Broyden mixing:
rms(total) = 0.99872E-02 rms(broyden)= 0.99693E-02
rms(prec ) = 0.13070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
4.3008 2.5587 2.0115 1.1779 0.9910 0.9910 1.0584 1.0584 0.7533 0.5958
0.5958 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20732.02266946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18603578
PAW double counting = 18918.51298631 -18774.04158168
entropy T*S EENTRO = 0.05161088
eigenvalues EBANDS = -2142.16737836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40229059 eV
energy without entropy = -383.45390147 energy(sigma->0) = -383.41949421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7099817E-02 (-0.3725928E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1413555 magnetization
Broyden mixing:
rms(total) = 0.14228E-01 rms(broyden)= 0.14204E-01
rms(prec ) = 0.15645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
4.6000 2.5315 2.1904 1.0392 1.0392 1.0748 1.0748 0.7882 0.7882 0.7134
0.5914 0.5914 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20735.43781075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20022899
PAW double counting = 18919.34222156 -18774.86898215
entropy T*S EENTRO = 0.05016133
eigenvalues EBANDS = -2138.77391533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40939040 eV
energy without entropy = -383.45955173 energy(sigma->0) = -383.42611085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1429795E-03 (-0.1004539E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1417767 magnetization
Broyden mixing:
rms(total) = 0.78617E-02 rms(broyden)= 0.78420E-02
rms(prec ) = 0.94776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
4.8860 2.5305 2.3176 1.0755 1.0755 1.1384 1.1384 0.9861 0.9236 0.9236
0.5729 0.5729 0.4206 0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20736.28838464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20776664
PAW double counting = 18917.83095467 -18773.35677990
entropy T*S EENTRO = 0.05118686
eigenvalues EBANDS = -2137.93269700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40924742 eV
energy without entropy = -383.46043428 energy(sigma->0) = -383.42630971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6454434E-02 (-0.1074869E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1413568 magnetization
Broyden mixing:
rms(total) = 0.11560E-01 rms(broyden)= 0.11548E-01
rms(prec ) = 0.13390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
5.4885 2.7039 2.3315 1.2960 1.2960 1.1835 0.9930 0.9930 0.8135 0.8135
0.6714 0.6714 0.6075 0.6075 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20738.05630063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21302071
PAW double counting = 18923.11876918 -18778.64528387
entropy T*S EENTRO = 0.05156692
eigenvalues EBANDS = -2136.17618012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41570186 eV
energy without entropy = -383.46726878 energy(sigma->0) = -383.43289083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5772441E-02 (-0.1749720E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1409977 magnetization
Broyden mixing:
rms(total) = 0.50222E-02 rms(broyden)= 0.49558E-02
rms(prec ) = 0.59952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
5.8578 2.6574 2.4008 1.3472 1.3472 1.2176 1.1027 1.1027 0.9938 0.7531
0.7531 0.6099 0.6099 0.6099 0.6099 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20739.47755772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20829739
PAW double counting = 18926.43684796 -18781.96272573
entropy T*S EENTRO = 0.05046475
eigenvalues EBANDS = -2134.75550689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42147430 eV
energy without entropy = -383.47193905 energy(sigma->0) = -383.43829588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3145254E-02 (-0.3298735E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1410705 magnetization
Broyden mixing:
rms(total) = 0.24237E-02 rms(broyden)= 0.24158E-02
rms(prec ) = 0.31709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
6.5070 3.1944 2.3695 1.9329 1.1978 1.1978 1.1571 1.1571 0.7876 0.7876
0.8987 0.8987 0.6101 0.6101 0.5938 0.5938 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20740.08949464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20717480
PAW double counting = 18928.45242825 -18783.97779644
entropy T*S EENTRO = 0.05067733
eigenvalues EBANDS = -2134.14631481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42461955 eV
energy without entropy = -383.47529689 energy(sigma->0) = -383.44151200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4689089E-02 (-0.2584992E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1409570 magnetization
Broyden mixing:
rms(total) = 0.31295E-02 rms(broyden)= 0.31247E-02
rms(prec ) = 0.35222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
6.9288 3.4944 2.3978 2.3978 1.3653 1.3653 0.7953 0.7953 1.0508 1.0508
0.9978 0.9978 0.7926 0.4198 0.6044 0.6044 0.5834 0.5834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20740.95242222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20092201
PAW double counting = 18931.33247636 -18786.85771024
entropy T*S EENTRO = 0.05044404
eigenvalues EBANDS = -2133.28172452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42930864 eV
energy without entropy = -383.47975268 energy(sigma->0) = -383.44612332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2029830E-02 (-0.1128411E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1409352 magnetization
Broyden mixing:
rms(total) = 0.11005E-02 rms(broyden)= 0.10911E-02
rms(prec ) = 0.13606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
7.4114 3.8318 2.4276 2.4276 1.3529 1.3529 1.1366 1.1012 1.1012 0.7884
0.7884 1.0010 0.7526 0.7526 0.4198 0.6026 0.6026 0.5836 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.24619297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19852359
PAW double counting = 18930.97029167 -18786.49509254
entropy T*S EENTRO = 0.05069302
eigenvalues EBANDS = -2132.98826717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43133847 eV
energy without entropy = -383.48203149 energy(sigma->0) = -383.44823615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8275244E-03 (-0.3793476E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1408491 magnetization
Broyden mixing:
rms(total) = 0.11648E-02 rms(broyden)= 0.11625E-02
rms(prec ) = 0.13406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
7.5889 4.1587 2.3590 2.3590 1.6510 1.3098 1.3098 0.7915 0.7915 1.1086
1.1086 1.1379 0.9465 0.9465 0.7504 0.4198 0.6028 0.6028 0.5819 0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.38128973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19739059
PAW double counting = 18930.97363799 -18786.49858141
entropy T*S EENTRO = 0.05063539
eigenvalues EBANDS = -2132.85266478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43216600 eV
energy without entropy = -383.48280139 energy(sigma->0) = -383.44904446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8570696E-03 (-0.4336633E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1408903 magnetization
Broyden mixing:
rms(total) = 0.10438E-02 rms(broyden)= 0.10402E-02
rms(prec ) = 0.12135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
8.0056 4.6657 2.5749 2.5749 1.5594 1.5594 1.2395 1.2395 0.7910 0.7910
1.0929 1.0715 1.0715 0.9157 0.9157 0.7352 0.4198 0.6040 0.6040 0.5836
0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.45669236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19614845
PAW double counting = 18930.52508938 -18786.05016029
entropy T*S EENTRO = 0.05067117
eigenvalues EBANDS = -2132.77678536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43302307 eV
energy without entropy = -383.48369424 energy(sigma->0) = -383.44991346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4150762E-03 (-0.1797057E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1408641 magnetization
Broyden mixing:
rms(total) = 0.42747E-03 rms(broyden)= 0.42331E-03
rms(prec ) = 0.50729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
8.3097 4.9089 2.7179 2.7179 1.6878 1.6878 1.3341 1.3341 0.7918 0.7918
1.1250 1.1250 0.9746 0.9746 0.9242 0.9242 0.7633 0.4198 0.6042 0.6042
0.5836 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.50225743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19521345
PAW double counting = 18930.18813941 -18785.71306204
entropy T*S EENTRO = 0.05063359
eigenvalues EBANDS = -2132.73081108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43343814 eV
energy without entropy = -383.48407174 energy(sigma->0) = -383.45031601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1953184E-03 (-0.7747921E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1409130 magnetization
Broyden mixing:
rms(total) = 0.33165E-03 rms(broyden)= 0.33083E-03
rms(prec ) = 0.38920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
8.3031 5.4946 3.0778 2.6275 2.2290 1.5006 1.5006 1.2103 1.2103 1.1933
1.1933 0.7917 0.7917 0.9529 0.9529 0.9105 0.9105 0.7368 0.4198 0.6044
0.6044 0.5836 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.52232446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19456937
PAW double counting = 18929.78171894 -18785.30652783
entropy T*S EENTRO = 0.05067481
eigenvalues EBANDS = -2132.71045023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43363346 eV
energy without entropy = -383.48430828 energy(sigma->0) = -383.45052507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1240182E-03 (-0.4273104E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1408877 magnetization
Broyden mixing:
rms(total) = 0.16895E-03 rms(broyden)= 0.16857E-03
rms(prec ) = 0.20103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
8.5504 5.9589 3.2259 2.5574 2.3989 1.8236 1.5541 1.3114 1.3114 0.7918
0.7918 1.1592 1.0470 1.0470 0.9879 0.9879 0.9225 0.9225 0.4198 0.7289
0.6043 0.6043 0.5837 0.5837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.54251558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19487562
PAW double counting = 18929.85598974 -18785.38093978
entropy T*S EENTRO = 0.05066476
eigenvalues EBANDS = -2132.69053818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43375748 eV
energy without entropy = -383.48442224 energy(sigma->0) = -383.45064573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4662106E-04 (-0.2094938E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1408698 magnetization
Broyden mixing:
rms(total) = 0.91021E-04 rms(broyden)= 0.90692E-04
rms(prec ) = 0.11368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
8.6175 6.2212 3.7165 2.7081 2.4235 2.0000 1.2985 1.2985 1.2067 1.2067
1.2735 1.2735 0.7918 0.7918 0.9241 0.9241 0.9327 0.9327 0.9069 0.4198
0.7386 0.6044 0.6044 0.5836 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.55656560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19495707
PAW double counting = 18929.98314857 -18785.50816867
entropy T*S EENTRO = 0.05065190
eigenvalues EBANDS = -2132.67653331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43380410 eV
energy without entropy = -383.48445600 energy(sigma->0) = -383.45068807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2558382E-04 (-0.1183114E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1408697 magnetization
Broyden mixing:
rms(total) = 0.76872E-04 rms(broyden)= 0.76848E-04
rms(prec ) = 0.90633E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
8.6573 6.3641 3.7853 2.6353 2.2895 1.9489 1.6469 1.6469 1.3244 1.3244
0.7918 0.7918 1.1391 1.1391 1.1419 0.9510 0.9510 0.9119 0.9119 0.9190
0.4198 0.7337 0.6043 0.6043 0.5836 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.56458446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19494113
PAW double counting = 18929.95475273 -18785.47974159
entropy T*S EENTRO = 0.05065287
eigenvalues EBANDS = -2132.66855631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43382969 eV
energy without entropy = -383.48448256 energy(sigma->0) = -383.45071398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1285100E-04 (-0.6325364E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1408818 magnetization
Broyden mixing:
rms(total) = 0.68491E-04 rms(broyden)= 0.68356E-04
rms(prec ) = 0.78101E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
8.8406 6.6976 4.4584 2.5513 2.5513 2.3246 2.2590 1.3112 1.3112 1.1944
1.1944 0.7918 0.7918 1.2198 1.1282 1.1282 0.9419 0.9419 0.8855 0.8855
0.9025 0.4198 0.6043 0.6043 0.7337 0.5836 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.56478555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19483384
PAW double counting = 18929.91047386 -18785.43542200
entropy T*S EENTRO = 0.05065958
eigenvalues EBANDS = -2132.66830821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43384254 eV
energy without entropy = -383.48450212 energy(sigma->0) = -383.45072906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9291947E-05 (-0.4727989E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1408818 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.83700035
-Hartree energ DENC = -20741.57038859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19492394
PAW double counting = 18929.93974131 -18785.46470246
entropy T*S EENTRO = 0.05065519
eigenvalues EBANDS = -2132.66278715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43385183 eV
energy without entropy = -383.48450702 energy(sigma->0) = -383.45073689
--------------------------------------------------------------------------------------------------------
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 -57.5449 2 -57.4013 3 -57.9452 4 -57.6608 5 -57.5463
6 -58.0493 7 -93.0347 8 -93.4773 9 -93.0165 10 -92.7657
11 -92.7994 12 -93.1580 13 -93.6016 14 -93.1598 15 -92.8542
16 -92.8033 17 -79.3441 18 -79.6681 19 -80.4296 20 -80.2330
21 -79.5418 22 -79.8298 23 -80.4945 24 -80.2810 25 -71.9744
26 -72.2588 27 -72.1753 28 -71.9730 29 -72.1916 30 -72.3615
31 -41.6812 32 -41.5831 33 -43.3604 34 -41.1983 35 -41.1578
36 -41.2609 37 -41.7424 38 -41.7773 39 -41.7067 40 -44.6824
41 -44.6124 42 -39.7069 43 -39.7601 44 -39.6660 45 -39.7957
46 -39.7081 47 -39.8281 48 -42.9827 49 -42.9216 50 -42.8187
51 -42.8792 52 -41.8173 53 -41.7196 54 -43.6158 55 -41.4113
56 -41.3553 57 -41.4486 58 -41.8234 59 -41.8497 60 -41.7899
61 -44.8408 62 -44.8436 63 -39.9190 64 -39.8567 65 -39.8823
66 -39.8367 67 -39.7457 68 -39.7897 69 -42.8636 70 -42.9294
71 -43.1223 72 -43.0355
E-fermi : -5.2174 XC(G=0): -1.0321 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -24.9837 2.00000
3 -24.5385 2.00000
4 -24.4210 2.00000
5 -24.1777 2.00000
6 -24.0127 2.00000
7 -23.6741 2.00000
8 -23.4893 2.00000
9 -20.5363 2.00000
10 -20.5266 2.00000
11 -20.3511 2.00000
12 -20.3278 2.00000
13 -19.5632 2.00000
14 -19.5184 2.00000
15 -17.3249 2.00000
16 -17.2028 2.00000
17 -16.8446 2.00000
18 -16.6779 2.00000
19 -16.4243 2.00000
20 -16.2574 2.00000
21 -13.7331 2.00000
22 -13.5660 2.00000
23 -13.3939 2.00000
24 -13.1962 2.00000
25 -12.7926 2.00000
26 -12.7773 2.00000
27 -12.5652 2.00000
28 -12.4902 2.00000
29 -12.2905 2.00000
30 -12.0848 2.00000
31 -11.7399 2.00000
32 -11.5740 2.00000
33 -11.4782 2.00000
34 -11.3501 2.00000
35 -11.3001 2.00000
36 -11.2351 2.00000
37 -10.5726 2.00000
38 -10.5176 2.00000
39 -10.2840 2.00000
40 -10.1611 2.00000
41 -10.0212 2.00000
42 -9.9124 2.00000
43 -9.8562 2.00000
44 -9.7650 2.00000
45 -9.6798 2.00000
46 -9.6352 2.00000
47 -9.5375 2.00000
48 -9.5130 2.00000
49 -9.3944 2.00000
50 -9.3783 2.00000
51 -9.2936 2.00000
52 -9.2192 2.00000
53 -9.1207 2.00000
54 -9.0766 2.00000
55 -9.0640 2.00000
56 -8.9171 2.00000
57 -8.8150 2.00000
58 -8.6855 2.00000
59 -8.6461 2.00000
60 -8.6232 2.00000
61 -8.5018 2.00000
62 -8.4374 2.00000
63 -8.2173 2.00000
64 -8.1799 2.00000
65 -8.1183 2.00000
66 -8.0533 2.00000
67 -7.9090 2.00000
68 -7.8937 2.00000
69 -7.8486 2.00000
70 -7.7866 2.00000
71 -7.5356 2.00000
72 -7.4788 2.00000
73 -7.4487 2.00000
74 -7.3450 2.00000
75 -7.2073 2.00000
76 -7.1240 2.00000
77 -7.0956 2.00000
78 -6.9987 2.00000
79 -6.8899 2.00000
80 -6.8169 2.00000
81 -6.7985 2.00000
82 -6.7019 2.00000
83 -6.6837 2.00000
84 -6.5336 2.00000
85 -6.1185 2.00000
86 -6.0574 2.00000
87 -5.9108 2.00001
88 -5.8651 2.00005
89 -5.4373 2.06524
90 -5.4258 2.05795
91 -5.3763 1.97721
92 -5.3518 1.89955
93 -0.8234 -0.00000
94 -0.7656 -0.00000
95 -0.3864 -0.00000
96 -0.3258 -0.00000
97 -0.2079 -0.00000
98 -0.0979 -0.00000
99 -0.0553 -0.00000
100 -0.0270 -0.00000
101 0.1526 0.00000
102 0.2435 0.00000
103 0.2684 0.00000
104 0.3305 0.00000
105 0.3880 0.00000
106 0.3995 0.00000
107 0.5163 0.00000
108 0.5245 0.00000
109 0.5457 0.00000
110 0.6138 0.00000
111 0.6302 0.00000
112 0.6691 0.00000
113 0.6845 0.00000
114 0.7044 0.00000
115 0.7577 0.00000
116 0.7848 0.00000
117 0.8009 0.00000
118 0.8201 0.00000
119 0.8421 0.00000
120 0.8595 0.00000
121 0.9054 0.00000
122 0.9224 0.00000
123 0.9461 0.00000
124 1.0483 0.00000
125 1.0742 0.00000
126 1.0785 0.00000
127 1.0949 0.00000
128 1.1173 0.00000
129 1.1592 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.995 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.003 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.274 -3.085 0.100 0.199 -0.037 0.015 0.031 -0.006
-3.085 1.336 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.199 -0.158 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.003 1.605 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4937.25323 3997.39404 5449.17722 630.47746 -455.79386 1306.91656
Hartree 6922.74798 6125.13383 7693.68895 543.03681 -389.33796 1273.32097
E(xc) -723.80374 -724.08814 -723.92460 0.21916 -0.30081 -0.13820
Local -13849.78399-12112.12969-15111.94043 -1168.20749 824.91869 -2584.72546
n-local -65.23113 -62.36624 -63.90957 -0.38749 0.23589 -1.62198
augment 10.89878 10.16825 10.00330 -0.30237 1.40377 0.00393
Kinetic 2745.77200 2741.74476 2722.37738 -4.09919 18.98120 6.50059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3841175 -11.3804455 -11.7649966 0.7368894 0.1069237 0.2564113
in kB -1.6705578 -2.0259435 -2.0944012 0.1311808 0.0190345 0.0456463
external PRESSURE = -1.9303009 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
-----------------------------------------------------------------------------------------------
0.974E+02 -.318E+02 -.106E+03 -.962E+02 0.304E+02 0.103E+03 -.113E+01 0.134E+01 0.328E+01 0.945E-04 -.348E-04 0.511E-04
0.569E+02 0.183E+03 0.255E+02 -.566E+02 -.180E+03 -.252E+02 -.333E+00 -.300E+01 -.349E+00 0.132E-03 0.318E-04 0.365E-04
0.154E+03 0.112E+03 0.250E+02 -.152E+03 -.110E+03 -.248E+02 -.176E+01 -.257E+01 -.255E+00 0.710E-04 0.357E-04 0.205E-04
-.135E+03 -.303E+02 -.102E+03 0.133E+03 0.306E+02 0.993E+02 0.240E+01 -.288E+00 0.265E+01 -.543E-04 0.563E-04 -.988E-05
0.764E+02 -.604E+02 -.103E+03 -.735E+02 0.603E+02 0.102E+03 -.301E+01 0.525E-01 0.669E+00 -.177E-03 0.118E-03 -.623E-04
0.539E+02 -.149E+03 -.612E+02 -.517E+02 0.147E+03 0.600E+02 -.215E+01 0.168E+01 0.129E+01 -.256E-04 -.101E-03 0.465E-04
0.821E+02 0.549E+02 -.168E+01 -.845E+02 -.567E+02 0.222E+00 0.237E+01 0.182E+01 0.149E+01 0.660E-04 -.504E-04 -.549E-04
0.116E+03 0.232E+02 -.201E+02 -.116E+03 -.260E+02 0.219E+02 0.119E+00 0.265E+01 -.173E+01 0.738E-04 -.373E-04 0.368E-04
-.208E+02 -.160E+03 0.230E+02 0.224E+02 0.163E+03 -.245E+02 -.168E+01 -.238E+01 0.146E+01 0.455E-03 -.228E-03 0.175E-03
-.548E+02 0.995E+02 0.774E+02 0.562E+02 -.999E+02 -.778E+02 -.133E+01 0.490E+00 0.630E+00 -.430E-03 0.243E-03 0.160E-03
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-.429E+02 -.498E+02 -.461E+02 0.409E+02 0.528E+02 0.473E+02 0.197E+01 -.307E+01 -.144E+01 -.806E-04 0.177E-03 -.532E-04
-.389E+02 -.900E+02 -.540E+02 0.372E+02 0.895E+02 0.567E+02 0.179E+01 0.582E+00 -.267E+01 -.140E-03 -.752E-04 0.597E-05
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0.521E+02 0.996E+02 0.876E+02 -.541E+02 -.100E+03 -.894E+02 0.208E+01 0.458E+00 0.167E+01 -.427E-03 0.470E-04 -.201E-03
0.750E+02 0.112E+03 -.992E+02 -.764E+02 -.112E+03 0.101E+03 0.122E+01 0.968E-01 -.220E+01 -.224E-03 0.412E-04 0.326E-03
-.846E+02 -.555E+02 0.265E+03 0.120E+03 0.504E+02 -.276E+03 -.352E+02 0.514E+01 0.115E+02 0.191E-03 -.701E-04 0.103E-03
0.761E+02 -.595E+02 -.103E+03 -.832E+02 0.571E+02 0.121E+03 0.704E+01 0.240E+01 -.174E+02 0.465E-03 -.131E-03 0.939E-04
0.651E+02 -.114E+03 0.244E+03 -.314E+02 0.105E+03 -.243E+03 -.338E+02 0.864E+01 -.130E+01 0.100E-03 -.683E-04 0.477E-05
0.235E+03 -.229E+03 -.552E+02 -.219E+03 0.262E+03 0.478E+02 -.157E+02 -.334E+02 0.753E+01 0.738E-04 -.496E-04 0.105E-03
-.160E+02 0.175E+02 0.286E+03 -.298E+01 -.452E+02 -.303E+03 0.190E+02 0.276E+02 0.166E+02 -.111E-03 0.137E-03 0.151E-04
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-.306E+03 -.175E+03 -.256E+02 0.332E+03 0.161E+03 0.116E+01 -.262E+02 0.133E+02 0.241E+02 -.154E-03 -.988E-04 0.904E-04
-.572E+01 0.531E+02 -.120E+02 0.542E+01 -.545E+02 0.130E+02 0.213E+00 0.140E+01 -.935E+00 0.817E-04 0.158E-03 0.137E-03
0.957E+02 0.422E+02 -.203E+03 -.944E+02 -.577E+02 0.207E+03 -.101E+01 0.155E+02 -.355E+01 0.794E-04 0.501E-04 -.252E-03
0.457E+01 -.132E+03 0.806E+02 -.211E+02 0.134E+03 -.893E+02 0.165E+02 -.310E+01 0.879E+01 -.559E-03 -.973E-04 -.271E-04
-.382E+02 0.127E+03 0.144E+01 0.370E+02 -.127E+03 -.110E+01 0.124E+01 0.520E+00 -.370E+00 -.137E-03 0.221E-03 0.747E-05
-.677E+02 0.793E+02 -.211E+03 0.545E+02 -.844E+02 0.218E+03 0.134E+02 0.547E+01 -.611E+01 0.657E-04 0.911E-04 0.167E-03
-.724E+02 0.182E+03 0.995E+02 0.586E+02 -.183E+03 -.105E+03 0.137E+02 0.776E+00 0.575E+01 -.141E-05 -.730E-04 -.330E-04
0.439E+02 0.275E+02 -.721E+02 -.455E+02 -.302E+02 0.763E+02 0.164E+01 0.268E+01 -.422E+01 0.184E-04 0.666E-06 0.158E-04
0.867E+01 -.741E+02 -.424E+02 -.751E+01 0.789E+02 0.442E+02 -.116E+01 -.485E+01 -.176E+01 0.180E-04 -.119E-04 0.160E-04
0.440E+02 -.497E+02 0.761E+02 -.498E+02 0.532E+02 -.798E+02 0.595E+01 -.365E+01 0.377E+01 0.527E-04 -.283E-04 0.232E-04
0.267E+02 0.633E+02 -.495E+02 -.274E+02 -.656E+02 0.543E+02 0.743E+00 0.232E+01 -.481E+01 0.371E-04 0.129E-04 -.660E-07
-.363E+02 0.602E+02 0.335E+02 0.409E+02 -.621E+02 -.355E+02 -.465E+01 0.190E+01 0.197E+01 0.166E-04 0.134E-04 0.240E-04
0.495E+02 0.581E+02 0.413E+02 -.533E+02 -.598E+02 -.446E+02 0.386E+01 0.166E+01 0.330E+01 0.349E-04 0.538E-05 0.110E-04
0.718E+02 0.140E+02 0.469E+02 -.756E+02 -.134E+02 -.506E+02 0.387E+01 -.590E+00 0.366E+01 0.520E-05 0.650E-05 -.823E-05
0.568E+02 0.402E+02 -.476E+02 -.591E+02 -.420E+02 0.521E+02 0.229E+01 0.174E+01 -.450E+01 0.921E-05 0.660E-05 0.207E-04
0.333E+01 0.680E+02 0.276E+02 -.131E+00 -.719E+02 -.293E+02 -.321E+01 0.397E+01 0.174E+01 0.232E-04 0.114E-05 -.141E-05
0.643E+02 -.602E+02 0.923E+02 -.686E+02 0.640E+02 -.976E+02 0.450E+01 -.393E+01 0.550E+01 0.105E-04 -.764E-05 -.956E-05
0.113E+03 0.102E+01 -.440E+02 -.120E+03 -.285E+01 0.471E+02 0.722E+01 0.190E+01 -.321E+01 -.133E-04 -.129E-04 0.297E-04
-.110E+02 -.348E+02 0.490E+02 0.120E+02 0.357E+02 -.519E+02 -.107E+01 -.878E+00 0.287E+01 0.350E-04 -.412E-04 0.740E-04
0.852E+01 -.627E+02 -.278E+02 -.857E+01 0.651E+02 0.298E+02 0.508E-01 -.245E+01 -.191E+01 0.455E-04 -.722E-04 -.266E-05
-.136E+02 0.391E+02 -.915E+01 0.151E+02 -.410E+02 0.107E+02 -.154E+01 0.198E+01 -.165E+01 -.132E-03 0.718E-04 -.279E-04
-.684E+01 0.250E+02 0.559E+02 0.694E+01 -.259E+02 -.589E+02 -.167E+00 0.857E+00 0.298E+01 -.611E-04 0.531E-04 0.867E-04
0.260E+02 0.599E+02 -.176E+01 -.279E+02 -.620E+02 0.537E+00 0.193E+01 0.204E+01 0.126E+01 0.392E-04 0.675E-04 0.356E-06
-.168E+02 0.436E+02 -.316E+02 0.193E+02 -.450E+02 0.328E+02 -.249E+01 0.145E+01 -.121E+01 -.605E-04 0.755E-04 -.654E-04
0.862E+02 -.192E+02 -.256E+02 -.932E+02 0.216E+02 0.244E+02 0.681E+01 -.228E+01 0.121E+01 0.714E-04 -.840E-05 -.179E-04
-.183E+02 -.437E+02 -.780E+02 0.216E+02 0.479E+02 0.826E+02 -.332E+01 -.422E+01 -.463E+01 -.179E-04 -.162E-04 -.754E-04
-.493E+02 -.320E+02 0.621E+02 0.551E+02 0.336E+02 -.663E+02 -.568E+01 -.149E+01 0.411E+01 -.164E-03 -.300E-04 0.740E-04
0.152E+01 -.557E+02 -.605E+02 -.850E+00 0.589E+02 0.670E+02 -.587E+00 -.310E+01 -.642E+01 -.861E-04 -.780E-04 -.114E-03
-.203E+02 -.105E+02 -.857E+02 0.197E+02 0.106E+02 0.910E+02 0.718E+00 -.319E-01 -.522E+01 -.149E-04 0.214E-04 0.104E-04
-.946E+02 0.155E+02 -.733E+01 0.996E+02 -.172E+02 0.652E+01 -.495E+01 0.175E+01 0.844E+00 -.422E-05 0.971E-05 -.509E-05
-.389E+02 -.608E+02 0.777E+02 0.422E+02 0.676E+02 -.810E+02 -.332E+01 -.668E+01 0.325E+01 -.173E-04 0.382E-05 0.251E-05
0.135E+02 -.690E+01 -.827E+02 -.135E+02 0.615E+01 0.880E+02 0.981E-01 0.729E+00 -.535E+01 -.405E-04 0.376E-04 0.762E-05
0.402E+02 0.283E+02 0.360E+01 -.433E+02 -.324E+02 -.577E+01 0.278E+01 0.405E+01 0.229E+01 -.769E-04 0.402E-04 -.271E-04
0.426E+02 -.636E+02 -.840E+01 -.451E+02 0.681E+02 0.729E+01 0.240E+01 -.462E+01 0.112E+01 -.438E-04 0.688E-05 -.869E-05
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.162E+02 0.173E+00 -.493E+01 0.211E+01 -.823E-05 -.340E-04 0.124E-04
0.408E+01 -.357E+02 -.733E+02 -.382E+01 0.362E+02 0.785E+02 -.236E+00 -.569E+00 -.530E+01 -.947E-05 -.193E-04 0.186E-04
0.620E+02 -.151E+02 -.351E+00 -.667E+02 0.128E+02 -.724E+00 0.476E+01 0.228E+01 0.106E+01 -.100E-04 -.206E-04 0.980E-05
-.333E+02 -.894E+02 0.873E+02 0.352E+02 0.959E+02 -.924E+02 -.183E+01 -.638E+01 0.510E+01 -.103E-04 -.152E-04 -.146E-04
-.372E+02 -.901E+02 -.731E+02 0.376E+02 0.966E+02 0.795E+02 -.337E+00 -.614E+01 -.601E+01 -.185E-04 0.408E-04 0.805E-04
-.466E+02 0.150E+02 0.515E+02 0.473E+02 -.151E+02 -.545E+02 -.705E+00 0.143E+00 0.298E+01 0.552E-04 0.550E-04 -.347E-04
-.714E+02 0.260E+02 -.192E+02 0.738E+02 -.269E+02 0.209E+02 -.243E+01 0.834E+00 -.171E+01 0.755E-04 0.216E-04 0.510E-05
0.369E+02 0.442E+02 0.315E-01 -.396E+02 -.456E+02 0.977E+00 0.265E+01 0.135E+01 -.982E+00 -.120E-03 -.684E-05 -.627E-05
0.640E+01 0.143E+01 0.525E+02 -.694E+01 0.346E+00 -.549E+02 0.541E+00 -.177E+01 0.249E+01 -.739E-04 0.560E-04 -.437E-04
0.366E+02 -.222E+01 -.282E+02 -.389E+02 0.419E+01 0.284E+02 0.234E+01 -.198E+01 -.226E+00 -.910E-04 0.488E-04 0.135E-04
0.177E+02 0.576E+02 -.249E+02 -.188E+02 -.604E+02 0.252E+02 0.107E+01 0.285E+01 -.377E+00 -.541E-04 -.280E-04 0.288E-04
-.284E+02 -.572E+02 -.548E+02 0.296E+02 0.636E+02 0.563E+02 -.128E+01 -.670E+01 -.158E+01 0.191E-05 0.323E-04 0.251E-04
-.762E+02 0.567E+02 -.452E+02 0.818E+02 -.607E+02 0.467E+02 -.567E+01 0.405E+01 -.151E+01 0.164E-04 0.865E-05 0.190E-04
-.705E+02 0.120E+02 0.654E+02 0.759E+02 -.104E+02 -.705E+02 -.524E+01 -.152E+01 0.490E+01 0.111E-03 0.272E-04 -.917E-04
-.342E+02 0.837E+02 -.321E+02 0.360E+02 -.889E+02 0.362E+02 -.184E+01 0.540E+01 -.420E+01 0.364E-04 -.114E-03 0.773E-04
-----------------------------------------------------------------------------------------------
0.343E+02 -.558E+02 -.328E+02 0.284E-13 0.284E-13 0.306E-12 -.342E+02 0.558E+02 0.328E+02 -.579E-03 0.150E-02 0.564E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32725 10.55461 4.77774 0.005995 -0.015762 -0.006365
7.87859 7.93943 4.06141 0.002980 0.006084 0.004202
3.97696 9.12936 3.30621 -0.014704 0.001970 -0.009012
19.53926 12.78376 7.40271 0.038292 -0.007244 0.037515
16.69246 11.61809 7.54365 -0.128131 -0.009992 -0.127072
17.98519 15.51055 7.39382 -0.004050 -0.023373 0.005647
7.93707 9.80321 4.15189 0.038252 0.009494 0.036316
4.92635 10.72293 3.56867 0.005506 -0.140221 0.060879
10.67569 10.80744 5.30290 -0.064128 -0.075287 -0.067329
13.30683 9.49018 5.24231 0.114189 0.123000 0.182660
11.11038 8.44973 7.17066 -0.041656 0.021498 -0.073959
18.35550 11.50507 6.73025 -0.009937 -0.009909 -0.170644
19.42392 14.50776 6.72292 0.067460 0.085543 -0.029699
19.21829 8.43445 6.64229 0.029215 0.028496 -0.033091
17.25962 6.41477 5.57478 0.060892 0.045953 -0.056920
17.10994 7.31983 8.50563 -0.106204 -0.100331 -0.085759
8.30460 10.42779 2.66555 -0.098503 0.090653 -0.062286
9.12969 10.23282 5.21540 -0.017817 0.010005 -0.010592
5.65295 11.24428 2.15643 -0.141743 0.192330 -0.285009
3.86807 11.93342 3.99376 -0.356612 0.026753 0.129579
18.16860 11.67277 5.08751 -0.012735 -0.141655 0.195695
18.93934 10.00100 7.05728 0.042741 -0.041950 0.012877
19.31635 14.27492 5.06493 -0.034075 -0.055742 0.142111
20.84107 15.35543 6.96095 -0.046197 -0.330829 -0.357341
11.70517 9.53406 5.91849 -0.088176 -0.045864 0.022784
10.22891 9.20419 8.45226 0.301859 0.013462 0.060561
13.85363 11.14133 5.24639 0.043853 -0.322084 0.053838
17.84673 7.40018 6.90615 0.023053 0.019596 -0.031707
18.16182 7.69590 9.80516 0.240606 0.340309 0.215497
18.30501 5.15831 5.00479 -0.170911 -0.152549 0.319472
5.97701 9.98602 5.65597 0.002538 0.003020 0.016242
6.56875 11.57111 5.13605 -0.000004 -0.001040 0.000879
7.55097 10.87525 2.21926 0.109349 -0.099157 0.080562
7.71871 7.47388 5.04516 -0.005653 0.011614 0.005201
8.82908 7.55727 3.65925 -0.000881 -0.007354 -0.003029
7.07575 7.60891 3.38520 -0.005821 -0.027839 -0.003126
3.18216 9.26131 2.55524 0.003897 -0.016922 0.005068
3.50609 8.78288 4.24049 0.007830 0.003155 -0.016838
4.64061 8.32493 2.95355 -0.010566 0.015327 0.004131
5.09107 11.71064 1.50826 0.169020 -0.140835 0.195638
3.00927 11.67572 4.37670 0.259044 0.074344 -0.118123
11.17333 11.20531 3.96056 -0.032274 0.018323 -0.044691
10.64745 11.97802 6.22424 -0.005299 0.015361 0.031202
14.07721 8.49809 6.06867 0.001798 0.060723 -0.068225
13.38533 9.07749 3.81294 -0.070812 -0.061255 -0.068712
10.16966 7.46322 6.56183 0.011854 0.004619 0.040245
12.30352 7.76837 7.74833 -0.024408 0.020671 0.013248
9.28643 9.53426 8.27822 -0.173564 0.049737 -0.032410
10.70804 9.82450 9.10723 -0.069706 -0.093858 -0.093686
14.67150 11.34554 4.67374 0.053516 0.140664 -0.031715
13.95242 11.57287 6.16393 0.077487 0.104413 0.007378
19.38342 12.79935 8.49504 0.115929 0.059655 0.018880
20.56665 12.42698 7.21980 0.048004 0.031153 0.033661
18.57642 12.48136 4.72034 0.026216 0.113471 -0.014377
16.68506 11.47261 8.63296 0.082467 -0.025226 -0.027909
16.12575 10.79912 7.07731 -0.308878 0.032720 0.111026
16.20024 12.57595 7.30995 -0.041890 -0.087681 0.013084
17.96196 16.52116 6.95560 0.010757 -0.024911 -0.005681
18.04966 15.62358 8.48912 0.018037 -0.012498 -0.042752
17.01723 15.03329 7.17379 0.044276 -0.006096 -0.013311
19.52863 15.02809 4.49484 0.025948 0.086271 -0.069036
20.85077 16.03509 7.63825 0.007086 0.358023 0.344538
19.55670 8.33828 5.18808 0.010542 -0.021060 0.015694
20.39288 8.02431 7.46540 -0.016414 -0.043875 -0.012935
16.00834 5.77599 6.06469 -0.033739 -0.017127 0.026641
17.01315 7.26949 4.37791 0.007297 0.006618 0.031418
15.98378 8.29526 8.61179 0.010654 -0.004683 -0.018513
16.60390 5.92357 8.67511 0.022539 0.037990 -0.008008
18.35870 8.67785 10.02379 -0.073163 -0.320304 -0.064577
18.97904 7.12203 10.00853 -0.072556 0.031961 -0.030334
19.03735 5.37161 4.34084 0.185711 0.060778 -0.172071
18.58110 4.38790 5.61630 -0.045480 0.128753 -0.107530
-----------------------------------------------------------------------------------
total drift: 0.035813 -0.027774 0.015299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4338518284 eV
energy without entropy= -383.4845070155 energy(sigma->0) = -383.45073689
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.503 0.017 2.192
4 0.672 1.500 0.013 2.185
5 0.673 1.511 0.017 2.200
6 0.671 1.501 0.017 2.189
7 0.667 0.960 0.333 1.960
8 0.673 0.963 0.322 1.958
9 0.678 0.962 0.266 1.906
10 0.681 0.984 0.235 1.900
11 0.679 0.978 0.233 1.890
12 0.667 0.967 0.338 1.973
13 0.672 0.957 0.316 1.945
14 0.673 0.964 0.274 1.911
15 0.678 0.979 0.234 1.892
16 0.680 0.981 0.238 1.898
17 1.243 2.948 0.010 4.202
18 1.236 2.970 0.005 4.211
19 1.242 2.951 0.010 4.202
20 1.245 2.943 0.010 4.198
21 1.243 2.948 0.010 4.202
22 1.234 2.978 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.950 0.011 4.205
25 0.974 2.195 0.006 3.175
26 0.964 2.232 0.014 3.210
27 0.971 2.220 0.015 3.206
28 0.975 2.192 0.006 3.173
29 0.962 2.237 0.014 3.213
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
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 0.152 0.006 0.000 0.158
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.160 0.004 0.000 0.165
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 0.149 0.006 0.000 0.156
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.158 0.006 0.000 0.164
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 0.153
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.161 0.004 0.000 0.165
71 0.162 0.004 0.000 0.167
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.77 3.03 91.91
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): 688.784
User time (sec): 611.930
System time (sec): 76.853
Elapsed time (sec): 690.487
Maximum memory used (kb): 1305064.
Average memory used (kb): N/A
Minor page faults: 368138
Major page faults: 0
Voluntary context switches: 13548