./iterations/neb0_image05_iter11_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:32:36
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.67
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.343 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 16 1.75 15 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.73
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.530 0.544 0.461- 5 1.10
57 0.536 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212878740 0.527292260 0.322448790
0.264850490 0.397123980 0.273611860
0.134653770 0.456045500 0.223729380
0.647368770 0.638577650 0.490170210
0.551320940 0.581147760 0.492374380
0.597380320 0.775651750 0.490093020
0.266815830 0.490308420 0.280686110
0.166198240 0.535753050 0.241462320
0.358287740 0.539479460 0.356732150
0.447120340 0.474782060 0.357010060
0.372616340 0.422426540 0.481217600
0.608011100 0.574815340 0.442533290
0.644962590 0.725204550 0.445354460
0.638097800 0.422096160 0.438653560
0.573318020 0.320538820 0.368299010
0.567977880 0.366574270 0.562836660
0.279414250 0.523377560 0.182864520
0.306780860 0.510587410 0.351594700
0.190669350 0.561619280 0.147207330
0.130853080 0.596849610 0.268395820
0.605384910 0.583038930 0.332790980
0.627532860 0.499941540 0.466589300
0.640618690 0.714428040 0.334871360
0.692582360 0.766558730 0.461015320
0.392953640 0.476567000 0.398395800
0.343499650 0.460187170 0.566556740
0.468555020 0.554874140 0.362263680
0.592838010 0.369948720 0.457031500
0.603377780 0.385343980 0.650166060
0.608231630 0.257977280 0.330929230
0.201280370 0.498664040 0.380922100
0.220736130 0.578115260 0.346624410
0.253900330 0.543501130 0.152090690
0.259700280 0.374126540 0.339439840
0.296568190 0.378075900 0.246872530
0.238074160 0.380008650 0.228929600
0.108138630 0.462252860 0.173670770
0.119116180 0.438306630 0.285919050
0.157060500 0.416247780 0.200103070
0.172181900 0.584710460 0.103962000
0.102462490 0.584533680 0.294482150
0.374654280 0.559469740 0.266878850
0.357145540 0.598318590 0.417736780
0.471480970 0.422811120 0.409978620
0.449582180 0.457570630 0.260570600
0.341170780 0.373232940 0.440854830
0.412114460 0.388132760 0.520386620
0.311904880 0.476677220 0.555591790
0.359512210 0.490587070 0.610522070
0.492160270 0.569580720 0.317803740
0.474402910 0.576938370 0.422110720
0.643186810 0.640070340 0.563230830
0.681410710 0.619801620 0.477750480
0.617830870 0.625307430 0.310862390
0.551078260 0.571022340 0.564375110
0.529841040 0.543650200 0.460591260
0.536490380 0.630676950 0.480742670
0.596612520 0.826077630 0.460673980
0.599425850 0.781168810 0.563033740
0.565309750 0.751503640 0.474889780
0.648677980 0.751809980 0.296925210
0.692922340 0.801585970 0.505628340
0.649676000 0.417050310 0.341940920
0.677319480 0.401747740 0.493511530
0.531481380 0.288709860 0.401174020
0.565076420 0.363543640 0.288760730
0.530938840 0.415982090 0.569669020
0.550941210 0.297132690 0.575075270
0.609915060 0.433979460 0.665250430
0.630396330 0.356218080 0.663435030
0.632858820 0.269057590 0.286767230
0.617789140 0.220227560 0.372184120
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)
0.21287874 0.52729226 0.32244879
0.26485049 0.39712398 0.27361186
0.13465377 0.45604550 0.22372938
0.64736877 0.63857765 0.49017021
0.55132094 0.58114776 0.49237438
0.59738032 0.77565175 0.49009302
0.26681583 0.49030842 0.28068611
0.16619824 0.53575305 0.24146232
0.35828774 0.53947946 0.35673215
0.44712034 0.47478206 0.35701006
0.37261634 0.42242654 0.48121760
0.60801110 0.57481534 0.44253329
0.64496259 0.72520455 0.44535446
0.63809780 0.42209616 0.43865356
0.57331802 0.32053882 0.36829901
0.56797788 0.36657427 0.56283666
0.27941425 0.52337756 0.18286452
0.30678086 0.51058741 0.35159470
0.19066935 0.56161928 0.14720733
0.13085308 0.59684961 0.26839582
0.60538491 0.58303893 0.33279098
0.62753286 0.49994154 0.46658930
0.64061869 0.71442804 0.33487136
0.69258236 0.76655873 0.46101532
0.39295364 0.47656700 0.39839580
0.34349965 0.46018717 0.56655674
0.46855502 0.55487414 0.36226368
0.59283801 0.36994872 0.45703150
0.60337778 0.38534398 0.65016606
0.60823163 0.25797728 0.33092923
0.20128037 0.49866404 0.38092210
0.22073613 0.57811526 0.34662441
0.25390033 0.54350113 0.15209069
0.25970028 0.37412654 0.33943984
0.29656819 0.37807590 0.24687253
0.23807416 0.38000865 0.22892960
0.10813863 0.46225286 0.17367077
0.11911618 0.43830663 0.28591905
0.15706050 0.41624778 0.20010307
0.17218190 0.58471046 0.10396200
0.10246249 0.58453368 0.29448215
0.37465428 0.55946974 0.26687885
0.35714554 0.59831859 0.41773678
0.47148097 0.42281112 0.40997862
0.44958218 0.45757063 0.26057060
0.34117078 0.37323294 0.44085483
0.41211446 0.38813276 0.52038662
0.31190488 0.47667722 0.55559179
0.35951221 0.49058707 0.61052207
0.49216027 0.56958072 0.31780374
0.47440291 0.57693837 0.42211072
0.64318681 0.64007034 0.56323083
0.68141071 0.61980162 0.47775048
0.61783087 0.62530743 0.31086239
0.55107826 0.57102234 0.56437511
0.52984104 0.54365020 0.46059126
0.53649038 0.63067695 0.48074267
0.59661252 0.82607763 0.46067398
0.59942585 0.78116881 0.56303374
0.56530975 0.75150364 0.47488978
0.64867798 0.75180998 0.29692521
0.69292234 0.80158597 0.50562834
0.64967600 0.41705031 0.34194092
0.67731948 0.40174774 0.49351153
0.53148138 0.28870986 0.40117402
0.56507642 0.36354364 0.28876073
0.53093884 0.41598209 0.56966902
0.55094121 0.29713269 0.57507527
0.60991506 0.43397946 0.66525043
0.63039633 0.35621808 0.66343503
0.63285882 0.26905759 0.28676723
0.61778914 0.22022756 0.37218412
position of ions in cartesian coordinates (Angst):
6.38636220 10.54584520 4.83673185
7.94551470 7.94247960 4.10417790
4.03961310 9.12091000 3.35594070
19.42106310 12.77155300 7.35255315
16.53962820 11.62295520 7.38561570
17.92140960 15.51303500 7.35139530
8.00447490 9.80616840 4.21029165
4.98594720 10.71506100 3.62193480
10.74863220 10.78958920 5.35098225
13.41361020 9.49564120 5.35515090
11.17849020 8.44853080 7.21826400
18.24033300 11.49630680 6.63799935
19.34887770 14.50409100 6.68031690
19.14293400 8.44192320 6.57980340
17.19954060 6.41077640 5.52448515
17.03933640 7.33148540 8.44254990
8.38242750 10.46755120 2.74296780
9.20342580 10.21174820 5.27392050
5.72008050 11.23238560 2.20810995
3.92559240 11.93699220 4.02593730
18.16154730 11.66077860 4.99186470
18.82598580 9.99883080 6.99883950
19.21856070 14.28856080 5.02307040
20.77747080 15.33117460 6.91522980
11.78860920 9.53134000 5.97593700
10.30498950 9.20374340 8.49835110
14.05665060 11.09748280 5.43395520
17.78514030 7.39897440 6.85547250
18.10133340 7.70687960 9.75249090
18.24694890 5.15954560 4.96393845
6.03841110 9.97328080 5.71383150
6.62208390 11.56230520 5.19936615
7.61700990 10.87002260 2.28136035
7.79100840 7.48253080 5.09159760
8.89704570 7.56151800 3.70308795
7.14222480 7.60017300 3.43394400
3.24415890 9.24505720 2.60506155
3.57348540 8.76613260 4.28878575
4.71181500 8.32495560 3.00154605
5.16545700 11.69420920 1.55943000
3.07387470 11.69067360 4.41723225
11.23962840 11.18939480 4.00318275
10.71436620 11.96637180 6.26605170
14.14442910 8.45622240 6.14967930
13.48746540 9.15141260 3.90855900
10.23512340 7.46465880 6.61282245
12.36343380 7.76265520 7.80579930
9.35714640 9.53354440 8.33387685
10.78536630 9.81174140 9.15783105
14.76480810 11.39161440 4.76705610
14.23208730 11.53876740 6.33166080
19.29560430 12.80140680 8.44846245
20.44232130 12.39603240 7.16625720
18.53492610 12.50614860 4.66293585
16.53234780 11.42044680 8.46562665
15.89523120 10.87300400 6.90886890
16.09471140 12.61353900 7.21114005
17.89837560 16.52155260 6.91010970
17.98277550 15.62337620 8.44550610
16.95929250 15.03007280 7.12334670
19.46033940 15.03619960 4.45387815
20.78767020 16.03171940 7.58442510
19.49028000 8.34100620 5.12911380
20.31958440 8.03495480 7.40267295
15.94444140 5.77419720 6.01761030
16.95229260 7.27087280 4.33141095
15.92816520 8.31964180 8.54503530
16.52823630 5.94265380 8.62612905
18.29745180 8.67958920 9.97875645
18.91188990 7.12436160 9.95152545
18.98576460 5.38115180 4.30150845
18.53367420 4.40455120 5.58276180
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2384
Maximum index for augmentation-charges 1418 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450637E+04 (-0.4421257E+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 = 14627.89132101
-Hartree energ DENC = -20144.56824210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10706188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01192656
eigenvalues EBANDS = -1102.65472552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.63729402 eV
energy without entropy = 1450.62536746 energy(sigma->0) = 1450.63331850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217924E+04 (-0.1143088E+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 = 14627.89132101
-Hartree energ DENC = -20144.56824210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10706188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06019473
eigenvalues EBANDS = -2320.62690838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.71337933 eV
energy without entropy = 232.65318460 energy(sigma->0) = 232.69331442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5975686E+03 (-0.5942845E+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 = 14627.89132101
-Hartree energ DENC = -20144.56824210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10706188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02222839
eigenvalues EBANDS = -2918.15753091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.85520955 eV
energy without entropy = -364.87743793 energy(sigma->0) = -364.86261901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6845870E+02 (-0.6821608E+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 = 14627.89132101
-Hartree energ DENC = -20144.56824210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10706188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937859
eigenvalues EBANDS = -2986.63337699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31390542 eV
energy without entropy = -433.35328401 energy(sigma->0) = -433.32703161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1497893E+01 (-0.1495382E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2891428 magnetization
Broyden mixing:
rms(total) = 0.42649E+01 rms(broyden)= 0.42624E+01
rms(prec ) = 0.44247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20144.56824210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10706188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03970396
eigenvalues EBANDS = -2988.13159529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81179836 eV
energy without entropy = -434.85150232 energy(sigma->0) = -434.82503301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587493E+02 (-0.1481043E+02)
number of electron 184.0000089 magnetization
augmentation part 6.3921289 magnetization
Broyden mixing:
rms(total) = 0.20820E+01 rms(broyden)= 0.20812E+01
rms(prec ) = 0.21203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20573.03766551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38254438
PAW double counting = 10130.02565506 -9984.53869355
entropy T*S EENTRO = 0.05315074
eigenvalues EBANDS = -2533.95488953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93687181 eV
energy without entropy = -388.99002255 energy(sigma->0) = -388.95458872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3438074E+01 (-0.1333105E+01)
number of electron 184.0000089 magnetization
augmentation part 6.1017822 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20715.77416419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55378400
PAW double counting = 15033.31347578 -14888.54810071
entropy T*S EENTRO = 0.03778209
eigenvalues EBANDS = -2395.21460159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49879802 eV
energy without entropy = -385.53658011 energy(sigma->0) = -385.51139205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1457153E+01 (-0.2051945E+00)
number of electron 184.0000091 magnetization
augmentation part 6.1946014 magnetization
Broyden mixing:
rms(total) = 0.43582E+00 rms(broyden)= 0.43575E+00
rms(prec ) = 0.45566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
2.2347 1.0670 1.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20789.24204121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53661561
PAW double counting = 17258.09238240 -17113.54078752
entropy T*S EENTRO = 0.04665333
eigenvalues EBANDS = -2324.06749434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04164513 eV
energy without entropy = -384.08829847 energy(sigma->0) = -384.05719625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5494588E+00 (-0.1252354E+00)
number of electron 184.0000091 magnetization
augmentation part 6.1745829 magnetization
Broyden mixing:
rms(total) = 0.12404E+00 rms(broyden)= 0.12389E+00
rms(prec ) = 0.14300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
2.3141 1.0497 1.0497 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20870.72641808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56285456
PAW double counting = 18897.18905398 -18752.93279791
entropy T*S EENTRO = 0.03831997
eigenvalues EBANDS = -2245.75622546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49218632 eV
energy without entropy = -383.53050630 energy(sigma->0) = -383.50495965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6407900E-01 (-0.3412579E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1579862 magnetization
Broyden mixing:
rms(total) = 0.10495E+00 rms(broyden)= 0.10477E+00
rms(prec ) = 0.12144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.3050 1.1468 0.9180 0.7486 0.7486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20891.23735921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21465180
PAW double counting = 19035.18958874 -18890.92291586
entropy T*S EENTRO = 0.04030460
eigenvalues EBANDS = -2225.84540400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42810733 eV
energy without entropy = -383.46841192 energy(sigma->0) = -383.44154219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2283149E-01 (-0.1580544E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1570951 magnetization
Broyden mixing:
rms(total) = 0.77358E-01 rms(broyden)= 0.77181E-01
rms(prec ) = 0.93289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
2.2395 1.3885 1.0116 1.0116 0.6931 0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20898.75099413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33874707
PAW double counting = 19034.11277093 -18889.81592724
entropy T*S EENTRO = 0.04209475
eigenvalues EBANDS = -2218.46499382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40527584 eV
energy without entropy = -383.44737059 energy(sigma->0) = -383.41930742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2210028E-01 (-0.5242048E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1601452 magnetization
Broyden mixing:
rms(total) = 0.60167E-01 rms(broyden)= 0.60066E-01
rms(prec ) = 0.75603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
2.0699 1.9415 1.1363 1.1363 0.8939 0.4545 0.4545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20911.34140072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52440673
PAW double counting = 19012.83392837 -18868.48705043
entropy T*S EENTRO = 0.04971023
eigenvalues EBANDS = -2206.09579635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38317556 eV
energy without entropy = -383.43288579 energy(sigma->0) = -383.39974564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2004191E-01 (-0.2531706E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1560104 magnetization
Broyden mixing:
rms(total) = 0.62325E-01 rms(broyden)= 0.62112E-01
rms(prec ) = 0.74436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
2.2940 2.2940 1.1052 1.1052 0.7991 0.7991 0.4441 0.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20927.17262264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80947498
PAW double counting = 19013.90979194 -18869.52189630
entropy T*S EENTRO = 0.05195850
eigenvalues EBANDS = -2190.57286672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36313365 eV
energy without entropy = -383.41509215 energy(sigma->0) = -383.38045315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8764061E-02 (-0.5549405E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1535343 magnetization
Broyden mixing:
rms(total) = 0.40503E-01 rms(broyden)= 0.40340E-01
rms(prec ) = 0.49218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
2.4011 2.4011 1.0655 1.0655 0.9746 0.9746 0.5170 0.5170 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20939.50780784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01277616
PAW double counting = 19005.82163908 -18861.41212928
entropy T*S EENTRO = 0.04899721
eigenvalues EBANDS = -2178.45087152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35436958 eV
energy without entropy = -383.40336680 energy(sigma->0) = -383.37070199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1861723E-02 (-0.1103965E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1520150 magnetization
Broyden mixing:
rms(total) = 0.38604E-01 rms(broyden)= 0.38522E-01
rms(prec ) = 0.47628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
2.5920 2.5920 1.0196 1.0196 1.0954 1.0954 0.8336 0.4559 0.4559 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20946.31730880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09434230
PAW double counting = 18991.80180364 -18847.38115385
entropy T*S EENTRO = 0.05217232
eigenvalues EBANDS = -2171.73911353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35623131 eV
energy without entropy = -383.40840363 energy(sigma->0) = -383.37362208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1926149E-02 (-0.1736757E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1517913 magnetization
Broyden mixing:
rms(total) = 0.25514E-01 rms(broyden)= 0.25350E-01
rms(prec ) = 0.31808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
3.1965 2.5225 1.1593 1.1593 1.1288 0.9936 0.9936 0.6435 0.5648 0.4105
0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20956.74511711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21143800
PAW double counting = 18971.36362844 -18826.92475041
entropy T*S EENTRO = 0.04970544
eigenvalues EBANDS = -2161.44608841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35815746 eV
energy without entropy = -383.40786289 energy(sigma->0) = -383.37472594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5958060E-02 (-0.5258200E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1501216 magnetization
Broyden mixing:
rms(total) = 0.17276E-01 rms(broyden)= 0.17244E-01
rms(prec ) = 0.21721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
3.6172 2.4812 1.3052 1.3052 0.9304 0.9304 0.9349 0.9349 0.6451 0.5943
0.4355 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20966.53555706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33070605
PAW double counting = 18963.99778138 -18819.55191204
entropy T*S EENTRO = 0.04910661
eigenvalues EBANDS = -2151.78726705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36411552 eV
energy without entropy = -383.41322212 energy(sigma->0) = -383.38048439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7692030E-02 (-0.3969075E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1503679 magnetization
Broyden mixing:
rms(total) = 0.14078E-01 rms(broyden)= 0.14013E-01
rms(prec ) = 0.17044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
4.0104 2.4556 1.2464 1.2464 1.2434 1.1976 1.1976 0.8091 0.8091 0.5802
0.5802 0.4341 0.3316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20972.47759075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37106072
PAW double counting = 18954.15367671 -18809.70365921
entropy T*S EENTRO = 0.05024057
eigenvalues EBANDS = -2145.89856219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37180755 eV
energy without entropy = -383.42204812 energy(sigma->0) = -383.38855440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9099906E-02 (-0.1898142E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1496951 magnetization
Broyden mixing:
rms(total) = 0.10235E-01 rms(broyden)= 0.10192E-01
rms(prec ) = 0.12458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
5.5185 2.4693 2.4693 1.1981 1.1981 1.1175 1.0006 0.8592 0.8592 0.7470
0.5790 0.5790 0.4431 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20977.40010418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39481362
PAW double counting = 18951.95368638 -18807.50241787
entropy T*S EENTRO = 0.04913622
eigenvalues EBANDS = -2141.00904823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38090745 eV
energy without entropy = -383.43004367 energy(sigma->0) = -383.39728619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9296618E-02 (-0.1544194E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1497241 magnetization
Broyden mixing:
rms(total) = 0.80538E-02 rms(broyden)= 0.80165E-02
rms(prec ) = 0.92496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
6.0401 2.7757 2.4398 1.2579 1.2579 1.1031 1.0298 1.0298 0.9080 0.9080
0.5740 0.5740 0.5616 0.4523 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20982.46987426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41200515
PAW double counting = 18949.23373278 -18804.78093627
entropy T*S EENTRO = 0.05010026
eigenvalues EBANDS = -2135.96825834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39020407 eV
energy without entropy = -383.44030433 energy(sigma->0) = -383.40690416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4836677E-02 (-0.5813781E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1498752 magnetization
Broyden mixing:
rms(total) = 0.42103E-02 rms(broyden)= 0.42033E-02
rms(prec ) = 0.48942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
6.2500 2.8731 2.4256 1.3695 1.3695 1.1949 1.1074 1.1074 0.8896 0.8896
0.5866 0.5866 0.5464 0.5464 0.4443 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20983.51301913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40855666
PAW double counting = 18950.89142041 -18806.43862095
entropy T*S EENTRO = 0.04995731
eigenvalues EBANDS = -2134.92636164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39504075 eV
energy without entropy = -383.44499806 energy(sigma->0) = -383.41169319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4126370E-02 (-0.1863562E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1496543 magnetization
Broyden mixing:
rms(total) = 0.27860E-02 rms(broyden)= 0.27845E-02
rms(prec ) = 0.33348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
6.7626 3.1349 2.3608 1.7553 1.4512 1.2394 1.0864 1.0864 0.9085 0.9085
0.8243 0.7696 0.6321 0.5772 0.5772 0.4486 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20983.93819421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40242735
PAW double counting = 18955.06813399 -18810.61543713
entropy T*S EENTRO = 0.04990372
eigenvalues EBANDS = -2134.49902745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39916712 eV
energy without entropy = -383.44907084 energy(sigma->0) = -383.41580169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3470005E-02 (-0.2220129E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1495068 magnetization
Broyden mixing:
rms(total) = 0.27475E-02 rms(broyden)= 0.27342E-02
rms(prec ) = 0.31524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
7.6020 3.8255 2.4222 2.4222 1.3110 1.3110 1.0743 1.0743 0.9420 0.9420
0.9639 0.9639 0.7415 0.6266 0.5788 0.5788 0.4489 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.41439876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39664588
PAW double counting = 18958.33336295 -18813.88013522
entropy T*S EENTRO = 0.04963304
eigenvalues EBANDS = -2134.02077161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40263712 eV
energy without entropy = -383.45227017 energy(sigma->0) = -383.41918147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2107907E-02 (-0.1296711E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1495441 magnetization
Broyden mixing:
rms(total) = 0.97812E-03 rms(broyden)= 0.96986E-03
rms(prec ) = 0.11621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
7.7692 4.3097 2.4938 2.4938 1.2321 1.2321 1.2564 0.9725 0.9725 0.9761
0.9761 1.0212 1.0212 0.5769 0.5769 0.6646 0.6296 0.3314 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.61472003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39125187
PAW double counting = 18959.21554476 -18814.76219045
entropy T*S EENTRO = 0.04979503
eigenvalues EBANDS = -2133.81745281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40474503 eV
energy without entropy = -383.45454006 energy(sigma->0) = -383.42134337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6100334E-03 (-0.2483292E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1494886 magnetization
Broyden mixing:
rms(total) = 0.14215E-02 rms(broyden)= 0.14193E-02
rms(prec ) = 0.15949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5980
7.8992 4.4816 2.5299 2.5299 1.6037 1.6037 1.1513 1.1513 1.0934 1.0934
0.9226 0.9226 0.9770 0.7339 0.7339 0.5769 0.5769 0.5989 0.4490 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.68859263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39106055
PAW double counting = 18959.55918322 -18815.10605155
entropy T*S EENTRO = 0.04969395
eigenvalues EBANDS = -2133.74367520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40535506 eV
energy without entropy = -383.45504902 energy(sigma->0) = -383.42191971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4514280E-03 (-0.1317307E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1494875 magnetization
Broyden mixing:
rms(total) = 0.64711E-03 rms(broyden)= 0.64629E-03
rms(prec ) = 0.75083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
8.2494 5.1737 2.7155 2.7155 2.1041 1.3400 1.1482 1.1482 1.0905 1.0905
1.1433 0.9318 0.9318 0.8806 0.7848 0.7848 0.5770 0.5770 0.6067 0.3314
0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.73013528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39048894
PAW double counting = 18958.33395331 -18813.88091826
entropy T*S EENTRO = 0.04974469
eigenvalues EBANDS = -2133.70196649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40580649 eV
energy without entropy = -383.45555118 energy(sigma->0) = -383.42238805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3425971E-03 (-0.1773964E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1495050 magnetization
Broyden mixing:
rms(total) = 0.34566E-03 rms(broyden)= 0.34271E-03
rms(prec ) = 0.38834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6364
8.2511 5.2787 2.6741 2.6741 2.2266 1.3164 1.3164 1.1626 1.1626 1.2021
1.2021 0.9200 0.9200 0.3314 0.8923 0.7724 0.7724 0.4490 0.5770 0.5770
0.6068 0.7168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.76441850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39036295
PAW double counting = 18957.72364973 -18813.27071066
entropy T*S EENTRO = 0.04977249
eigenvalues EBANDS = -2133.66783170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40614909 eV
energy without entropy = -383.45592158 energy(sigma->0) = -383.42273992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6900807E-04 (-0.1951448E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1495109 magnetization
Broyden mixing:
rms(total) = 0.44968E-03 rms(broyden)= 0.44894E-03
rms(prec ) = 0.50112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
8.5003 5.5409 3.0969 2.7810 2.3516 1.5809 1.5809 1.1420 1.1420 1.2348
0.9298 0.9298 0.9324 0.9324 0.9959 0.9959 0.3314 0.7667 0.7667 0.4490
0.5771 0.5771 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.78015907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39050938
PAW double counting = 18957.80120521 -18813.34829003
entropy T*S EENTRO = 0.04977517
eigenvalues EBANDS = -2133.65228535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40621810 eV
energy without entropy = -383.45599326 energy(sigma->0) = -383.42280982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8792809E-04 (-0.2454882E-06)
number of electron 184.0000091 magnetization
augmentation part 6.1495130 magnetization
Broyden mixing:
rms(total) = 0.32285E-03 rms(broyden)= 0.32278E-03
rms(prec ) = 0.35712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
8.6389 5.8302 3.4173 2.4433 2.4433 1.8716 1.3325 1.3325 1.0810 1.0810
1.1177 1.1177 0.9146 0.9146 0.8971 0.8971 0.8503 0.8503 0.3314 0.7720
0.4490 0.5771 0.5771 0.6065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.80170795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39052212
PAW double counting = 18957.60709344 -18813.15411834
entropy T*S EENTRO = 0.04977111
eigenvalues EBANDS = -2133.63089301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40630602 eV
energy without entropy = -383.45607714 energy(sigma->0) = -383.42289640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1863301E-04 (-0.8508835E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1495105 magnetization
Broyden mixing:
rms(total) = 0.20477E-03 rms(broyden)= 0.20453E-03
rms(prec ) = 0.22634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6959
8.6618 6.0234 3.5767 2.5111 2.5111 2.0607 1.2206 1.2206 1.3788 1.2516
1.2516 1.1647 0.9276 0.9276 1.0015 1.0015 0.3314 0.8368 0.7878 0.7878
0.4490 0.7529 0.5771 0.5771 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.80579616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39053228
PAW double counting = 18957.69685414 -18813.24386041
entropy T*S EENTRO = 0.04976383
eigenvalues EBANDS = -2133.62684494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40632466 eV
energy without entropy = -383.45608849 energy(sigma->0) = -383.42291260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2199621E-04 (-0.7474915E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1495043 magnetization
Broyden mixing:
rms(total) = 0.96645E-04 rms(broyden)= 0.96089E-04
rms(prec ) = 0.10841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
8.7159 6.4823 4.0402 2.5400 2.5400 1.9301 1.2140 1.2140 1.3874 1.3874
1.2132 1.2132 1.1072 1.1072 0.9284 0.9284 0.3314 0.8636 0.8636 0.8060
0.8060 0.4490 0.5771 0.5771 0.6068 0.7426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.81080870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39060979
PAW double counting = 18957.85906782 -18813.40606283
entropy T*S EENTRO = 0.04975927
eigenvalues EBANDS = -2133.62193860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40634665 eV
energy without entropy = -383.45610592 energy(sigma->0) = -383.42293308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1183700E-04 (-0.4701274E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1494995 magnetization
Broyden mixing:
rms(total) = 0.76960E-04 rms(broyden)= 0.76757E-04
rms(prec ) = 0.83576E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
8.7745 6.5070 4.1405 2.5338 2.5338 1.9306 1.9306 1.3075 1.3075 1.1493
1.1493 1.1946 1.1946 0.9258 0.9258 1.0086 0.9003 0.9003 0.3314 0.8378
0.8378 0.4490 0.5771 0.5771 0.6065 0.7355 0.7355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.81236638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39054593
PAW double counting = 18957.82205854 -18813.36905965
entropy T*S EENTRO = 0.04976181
eigenvalues EBANDS = -2133.62032534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40635849 eV
energy without entropy = -383.45612030 energy(sigma->0) = -383.42294576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5372152E-05 (-0.1759646E-07)
number of electron 184.0000091 magnetization
augmentation part 6.1494995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.89132101
-Hartree energ DENC = -20984.81335934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39052579
PAW double counting = 18957.82714624 -18813.37414286
entropy T*S EENTRO = 0.04976110
eigenvalues EBANDS = -2133.61932140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40636386 eV
energy without entropy = -383.45612497 energy(sigma->0) = -383.42295090
--------------------------------------------------------------------------------------------------------
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 -57.5774 2 -57.4143 3 -57.9600 4 -57.6549 5 -57.5590
6 -58.0327 7 -93.0576 8 -93.5132 9 -93.0426 10 -92.7821
11 -92.7598 12 -93.1904 13 -93.5889 14 -93.1302 15 -92.8167
16 -92.7848 17 -79.3599 18 -79.7029 19 -80.4252 20 -80.2387
21 -79.5466 22 -79.8210 23 -80.5127 24 -80.3054 25 -71.9739
26 -72.2030 27 -72.2400 28 -71.9302 29 -72.1504 30 -72.3081
31 -41.6938 32 -41.6007 33 -43.4054 34 -41.2116 35 -41.1680
36 -41.2707 37 -41.7569 38 -41.7924 39 -41.7276 40 -44.7461
41 -44.6818 42 -39.7437 43 -39.7264 44 -39.7209 45 -39.7729
46 -39.7037 47 -39.7881 48 -42.9073 49 -42.9218 50 -42.9234
51 -42.9996 52 -41.7825 53 -41.6953 54 -43.5700 55 -41.4190
56 -41.3978 57 -41.5441 58 -41.8264 59 -41.8565 60 -41.8056
61 -44.8337 62 -44.7497 63 -39.9206 64 -39.8223 65 -39.8350
66 -39.8134 67 -39.7429 68 -39.7958 69 -42.8903 70 -42.8960
71 -43.0288 72 -43.0406
E-fermi : -5.1742 XC(G=0): -1.0279 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0742 2.00000
2 -25.0010 2.00000
3 -24.5263 2.00000
4 -24.4434 2.00000
5 -24.1810 2.00000
6 -24.0547 2.00000
7 -23.6710 2.00000
8 -23.5219 2.00000
9 -20.5442 2.00000
10 -20.5084 2.00000
11 -20.3312 2.00000
12 -20.3078 2.00000
13 -19.5519 2.00000
14 -19.5488 2.00000
15 -17.3165 2.00000
16 -17.2213 2.00000
17 -16.8452 2.00000
18 -16.6924 2.00000
19 -16.4429 2.00000
20 -16.2679 2.00000
21 -13.7270 2.00000
22 -13.5894 2.00000
23 -13.3816 2.00000
24 -13.2261 2.00000
25 -12.8159 2.00000
26 -12.7562 2.00000
27 -12.5755 2.00000
28 -12.5070 2.00000
29 -12.2765 2.00000
30 -12.1362 2.00000
31 -11.7129 2.00000
32 -11.6235 2.00000
33 -11.4350 2.00000
34 -11.3471 2.00000
35 -11.2973 2.00000
36 -11.2883 2.00000
37 -10.5678 2.00000
38 -10.5168 2.00000
39 -10.2579 2.00000
40 -10.1704 2.00000
41 -10.0343 2.00000
42 -9.9168 2.00000
43 -9.8672 2.00000
44 -9.7776 2.00000
45 -9.6671 2.00000
46 -9.6557 2.00000
47 -9.5538 2.00000
48 -9.5390 2.00000
49 -9.4447 2.00000
50 -9.3933 2.00000
51 -9.3002 2.00000
52 -9.2229 2.00000
53 -9.1611 2.00000
54 -9.0944 2.00000
55 -9.0702 2.00000
56 -8.9316 2.00000
57 -8.8224 2.00000
58 -8.7047 2.00000
59 -8.6378 2.00000
60 -8.6352 2.00000
61 -8.4792 2.00000
62 -8.4465 2.00000
63 -8.2208 2.00000
64 -8.1726 2.00000
65 -8.1163 2.00000
66 -8.0646 2.00000
67 -7.9256 2.00000
68 -7.9193 2.00000
69 -7.8699 2.00000
70 -7.7826 2.00000
71 -7.5408 2.00000
72 -7.4630 2.00000
73 -7.4454 2.00000
74 -7.3455 2.00000
75 -7.2018 2.00000
76 -7.1186 2.00000
77 -7.0595 2.00000
78 -7.0295 2.00000
79 -6.8867 2.00000
80 -6.8461 2.00000
81 -6.7887 2.00000
82 -6.7226 2.00000
83 -6.7202 2.00000
84 -6.5562 2.00000
85 -6.1119 2.00000
86 -6.0523 2.00000
87 -5.9419 2.00000
88 -5.8850 2.00001
89 -5.3825 2.05783
90 -5.3711 2.04688
91 -5.3400 1.99416
92 -5.3091 1.90113
93 -0.8347 -0.00000
94 -0.7583 -0.00000
95 -0.3765 -0.00000
96 -0.3000 -0.00000
97 -0.1922 -0.00000
98 -0.1085 -0.00000
99 -0.0434 -0.00000
100 -0.0014 -0.00000
101 0.1543 0.00000
102 0.2561 0.00000
103 0.2861 0.00000
104 0.3459 0.00000
105 0.3886 0.00000
106 0.4100 0.00000
107 0.5243 0.00000
108 0.5435 0.00000
109 0.5695 0.00000
110 0.6204 0.00000
111 0.6593 0.00000
112 0.6746 0.00000
113 0.6815 0.00000
114 0.7092 0.00000
115 0.7534 0.00000
116 0.7859 0.00000
117 0.8093 0.00000
118 0.8234 0.00000
119 0.8446 0.00000
120 0.8619 0.00000
121 0.9135 0.00000
122 0.9219 0.00000
123 0.9443 0.00000
124 1.0568 0.00000
125 1.0742 0.00000
126 1.0854 0.00000
127 1.0964 0.00000
128 1.1217 0.00000
129 1.1679 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.159 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4971.01656 4137.16416 5519.69779 665.62075 -458.47252 1331.36735
Hartree 6939.06412 6273.18312 7772.56790 566.20504 -386.55871 1281.81732
E(xc) -723.94499 -724.29090 -724.07365 0.27959 -0.29882 -0.01838
Local -13901.04575-12399.62201-15260.01364 -1224.22550 823.26710 -2615.37381
n-local -65.29690 -62.93250 -64.66632 -0.30052 -0.30930 -1.76275
augment 10.93256 10.19977 10.07196 -0.34496 1.46011 -0.02012
Kinetic 2746.79250 2742.81347 2723.12891 -6.92324 21.03048 4.32584
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7191570 -10.7221330 -10.5243184 0.3111701 0.1183409 0.3354548
in kB -1.7302014 -1.9087509 -1.8735360 0.0553944 0.0210670 0.0597176
external PRESSURE = -1.8374961 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.310E+02 -.107E+03 -.981E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 0.112E-04 -.401E-04 0.704E-04
0.583E+02 0.183E+03 0.280E+02 -.580E+02 -.180E+03 -.277E+02 -.314E+00 -.304E+01 -.263E+00 0.552E-04 -.209E-04 0.338E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.259E+01 -.248E+00 0.179E-04 0.258E-04 0.149E-04
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0.647E+02 -.646E+02 -.989E+02 -.619E+02 0.639E+02 0.978E+02 -.281E+01 0.632E+00 0.130E+01 0.115E-03 -.283E-05 0.159E-03
0.520E+02 -.152E+03 -.633E+02 -.497E+02 0.150E+03 0.621E+02 -.221E+01 0.166E+01 0.124E+01 0.116E-04 -.690E-04 0.921E-04
0.851E+02 0.549E+02 -.108E+01 -.873E+02 -.567E+02 -.514E+00 0.215E+01 0.181E+01 0.158E+01 0.440E-04 -.398E-04 0.518E-04
0.118E+03 0.232E+02 -.217E+02 -.118E+03 -.260E+02 0.234E+02 0.155E+00 0.285E+01 -.163E+01 0.601E-05 -.486E-04 0.321E-04
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0.508E+02 0.103E+03 0.889E+02 -.526E+02 -.103E+03 -.906E+02 0.177E+01 0.570E+00 0.174E+01 -.277E-05 -.275E-05 0.479E-04
0.718E+02 0.113E+03 -.103E+03 -.732E+02 -.113E+03 0.105E+03 0.151E+01 0.213E+00 -.158E+01 0.200E-03 0.441E-04 0.241E-03
-.841E+02 -.651E+02 0.262E+03 0.120E+03 0.624E+02 -.272E+03 -.360E+02 0.268E+01 0.104E+02 0.449E-04 -.879E-04 0.935E-05
0.782E+02 -.558E+02 -.103E+03 -.851E+02 0.530E+02 0.121E+03 0.688E+01 0.285E+01 -.177E+02 0.126E-03 -.135E-03 0.207E-03
0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.870E+01 -.169E+01 0.392E-04 -.122E-03 -.248E-04
0.235E+03 -.228E+03 -.518E+02 -.219E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.860E+01 0.337E-05 -.958E-04 0.143E-03
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-.872E+00 0.504E+02 -.712E+01 0.667E+00 -.520E+02 0.766E+01 0.170E+00 0.156E+01 -.539E+00 -.364E-03 -.185E-03 0.283E-03
0.994E+02 0.415E+02 -.204E+03 -.983E+02 -.567E+02 0.207E+03 -.110E+01 0.153E+02 -.315E+01 -.270E-04 0.777E-05 0.142E-04
0.247E+02 -.121E+03 0.748E+02 -.388E+02 0.121E+03 -.798E+02 0.140E+02 -.412E+00 0.498E+01 0.110E-03 -.161E-03 0.126E-03
-.440E+02 0.132E+03 0.323E+00 0.430E+02 -.132E+03 -.594E-01 0.972E+00 0.697E+00 -.419E+00 0.598E-04 0.344E-04 0.203E-03
-.703E+02 0.800E+02 -.212E+03 0.570E+02 -.854E+02 0.218E+03 0.133E+02 0.532E+01 -.579E+01 -.113E-03 -.399E-04 0.385E-04
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0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.166E-05 -.825E-06 0.251E-04
0.938E+01 -.738E+02 -.428E+02 -.825E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.939E-06 -.141E-04 0.238E-04
0.456E+02 -.464E+02 0.775E+02 -.518E+02 0.497E+02 -.815E+02 0.614E+01 -.335E+01 0.395E+01 0.914E-05 -.155E-04 -.417E-05
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.185E-04 -.439E-05 0.149E-04
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0.719E+02 0.143E+02 0.469E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.166E-04 0.137E-05 0.869E-05
0.568E+02 0.406E+02 -.475E+02 -.590E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.842E-05 0.140E-04 0.491E-05
0.312E+01 0.677E+02 0.277E+02 0.134E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.471E-06 0.155E-04 0.271E-05
0.644E+02 -.601E+02 0.933E+02 -.690E+02 0.641E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 0.117E-04 -.213E-04 -.690E-05
0.113E+03 0.217E+00 -.450E+02 -.121E+03 -.208E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.974E-06 -.121E-04 0.286E-04
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0.899E+01 -.629E+02 -.272E+02 -.905E+01 0.653E+02 0.291E+02 0.616E-01 -.245E+01 -.189E+01 -.220E-04 -.401E-04 0.358E-04
-.108E+02 0.412E+02 -.870E+01 0.122E+02 -.433E+02 0.103E+02 -.149E+01 0.211E+01 -.160E+01 -.342E-04 -.618E-04 0.268E-04
-.544E+01 0.230E+02 0.575E+02 0.557E+01 -.238E+02 -.606E+02 -.148E+00 0.721E+00 0.302E+01 -.389E-04 -.547E-04 -.337E-04
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.621E+02 0.484E+00 0.194E+01 0.205E+01 0.125E+01 0.160E-04 0.352E-04 0.243E-04
-.156E+02 0.442E+02 -.322E+02 0.181E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.123E+01 -.531E-04 0.281E-04 -.666E-05
0.866E+02 -.192E+02 -.264E+02 -.934E+02 0.214E+02 0.252E+02 0.675E+01 -.225E+01 0.112E+01 0.824E-04 -.235E-04 0.163E-04
-.180E+02 -.432E+02 -.790E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.421E+01 -.473E+01 -.474E-04 -.464E-04 -.599E-04
-.393E+02 -.383E+02 0.702E+02 0.443E+02 0.404E+02 -.751E+02 -.498E+01 -.215E+01 0.480E+01 0.179E-03 0.686E-04 -.178E-03
0.461E+01 -.546E+02 -.592E+02 -.357E+01 0.579E+02 0.657E+02 -.119E+01 -.323E+01 -.639E+01 0.250E-04 0.978E-04 0.244E-03
-.213E+02 -.107E+02 -.860E+02 0.208E+02 0.108E+02 0.913E+02 0.558E+00 -.988E-01 -.523E+01 -.644E-05 -.207E-05 0.187E-04
-.946E+02 0.159E+02 -.781E+01 0.995E+02 -.177E+02 0.697E+01 -.490E+01 0.183E+01 0.844E+00 -.570E-05 -.105E-04 -.435E-05
-.375E+02 -.630E+02 0.751E+02 0.405E+02 0.698E+02 -.780E+02 -.300E+01 -.685E+01 0.289E+01 0.252E-04 0.124E-04 -.276E-04
0.128E+02 -.487E+01 -.829E+02 -.129E+02 0.389E+01 0.883E+02 0.937E-01 0.103E+01 -.529E+01 0.638E-05 -.750E-05 0.575E-04
0.355E+02 0.248E+02 0.216E+01 -.386E+02 -.287E+02 -.449E+01 0.320E+01 0.377E+01 0.237E+01 0.409E-04 -.229E-04 0.528E-04
0.386E+02 -.678E+02 -.111E+02 -.407E+02 0.726E+02 0.103E+02 0.218E+01 -.480E+01 0.828E+00 0.998E-05 0.268E-04 0.365E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 0.108E-07 -.444E-04 0.273E-04
0.376E+01 -.358E+02 -.736E+02 -.353E+01 0.364E+02 0.789E+02 -.228E+00 -.557E+00 -.533E+01 -.232E-05 -.164E-04 0.209E-04
0.615E+02 -.157E+02 -.407E+00 -.663E+02 0.133E+02 -.698E+00 0.474E+01 0.232E+01 0.111E+01 0.198E-04 -.361E-05 0.242E-04
-.362E+02 -.892E+02 0.869E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.504E+01 0.315E-05 -.308E-04 -.228E-04
-.377E+02 -.904E+02 -.711E+02 0.380E+02 0.965E+02 0.768E+02 -.336E+00 -.605E+01 -.569E+01 -.672E-05 -.365E-04 0.748E-05
-.475E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.730E+00 0.158E+00 0.298E+01 0.193E-04 0.455E-05 0.108E-05
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.839E+00 -.170E+01 -.475E-05 -.870E-05 0.103E-04
0.365E+02 0.451E+02 0.298E+00 -.392E+02 -.465E+02 0.686E+00 0.263E+01 0.133E+01 -.981E+00 -.198E-04 -.491E-05 0.117E-04
0.600E+01 0.218E+01 0.532E+02 -.653E+01 -.405E+00 -.556E+02 0.542E+00 -.178E+01 0.248E+01 0.156E-05 0.502E-05 -.175E-05
0.351E+02 -.182E+01 -.294E+02 -.375E+02 0.387E+01 0.296E+02 0.232E+01 -.203E+01 -.215E+00 0.309E-04 -.130E-04 0.323E-04
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.259E+02 0.109E+01 0.286E+01 -.411E+00 0.261E-04 0.275E-04 0.486E-05
-.292E+02 -.576E+02 -.557E+02 0.305E+02 0.644E+02 0.573E+02 -.131E+01 -.685E+01 -.168E+01 -.427E-04 -.162E-03 -.407E-04
-.764E+02 0.575E+02 -.452E+02 0.820E+02 -.616E+02 0.466E+02 -.565E+01 0.414E+01 -.149E+01 -.141E-03 0.992E-04 -.517E-04
-.709E+02 0.119E+02 0.650E+02 0.761E+02 -.104E+02 -.698E+02 -.516E+01 -.154E+01 0.478E+01 -.563E-05 0.185E-04 0.278E-04
-.356E+02 0.836E+02 -.329E+02 0.376E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 -.687E-05 0.396E-04 0.643E-05
-----------------------------------------------------------------------------------------------
0.387E+02 -.586E+02 -.323E+02 0.306E-12 -.568E-13 -.234E-12 -.387E+02 0.586E+02 0.323E+02 0.311E-03 -.214E-02 0.251E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38636 10.54585 4.83673 0.011320 -0.003346 0.001254
7.94551 7.94248 4.10418 -0.005509 -0.005199 0.002129
4.03961 9.12091 3.35594 0.000405 -0.002203 -0.000116
19.42106 12.77155 7.35255 0.054247 0.025500 -0.004404
16.53963 11.62296 7.38562 0.047479 -0.058849 0.109883
17.92141 15.51304 7.35140 0.002906 0.004205 -0.003156
8.00447 9.80617 4.21029 -0.007408 -0.006211 -0.014691
4.98595 10.71506 3.62193 -0.001701 -0.007516 0.001760
10.74863 10.78959 5.35098 -0.036223 0.012732 -0.008451
13.41361 9.49564 5.35515 0.034429 0.032257 -0.008002
11.17849 8.44853 7.21826 -0.009376 -0.036906 0.002913
18.24033 11.49631 6.63800 0.076227 -0.009400 0.018856
19.34888 14.50409 6.68032 0.001827 0.007921 -0.006412
19.14293 8.44192 6.57980 0.050525 -0.011689 0.038183
17.19954 6.41078 5.52449 -0.039502 0.092825 0.034606
17.03934 7.33149 8.44255 0.123953 0.021031 0.230166
8.38243 10.46755 2.74297 0.003388 -0.011277 -0.005798
9.20343 10.21175 5.27392 0.016258 0.010067 0.012350
5.72008 11.23239 2.20811 -0.004510 0.010850 -0.016545
3.92559 11.93699 4.02594 -0.012017 -0.000113 0.010831
18.16155 11.66078 4.99186 -0.028306 0.007550 0.035157
18.82599 9.99883 6.99884 -0.003544 0.047886 -0.009046
19.21856 14.28856 5.02307 0.001051 -0.001396 0.004290
20.77747 15.33117 6.91523 0.003448 -0.006333 -0.015464
11.78861 9.53134 5.97594 -0.034062 -0.017734 0.005959
10.30499 9.20374 8.49835 0.010028 0.001647 0.011999
14.05665 11.09748 5.43396 -0.174396 -0.033507 -0.070063
17.78514 7.39897 6.85547 -0.018486 -0.058634 -0.156232
18.10133 7.70688 9.75249 -0.070676 -0.006440 -0.083291
18.24695 5.15955 4.96394 0.014395 -0.044315 -0.001786
6.03841 9.97328 5.71383 -0.001486 0.002311 -0.001571
6.62208 11.56231 5.19937 0.000523 0.002862 -0.003460
7.61701 10.87002 2.28136 -0.000688 0.000363 -0.003694
7.79101 7.48253 5.09160 -0.003763 -0.006056 0.005733
8.89705 7.56152 3.70309 0.000945 -0.001642 -0.000985
7.14222 7.60017 3.43394 -0.000778 0.003483 -0.000385
3.24416 9.24506 2.60506 0.001172 0.001687 0.000575
3.57349 8.76613 4.28879 0.000024 0.002430 -0.002133
4.71182 8.32496 3.00155 -0.002327 -0.005416 -0.000687
5.16546 11.69421 1.55943 0.000449 -0.003017 0.007818
3.07387 11.69067 4.41723 0.006049 -0.006154 0.000694
11.23963 11.18939 4.00318 0.001268 0.000411 -0.004626
10.71437 11.96637 6.26605 0.000994 0.006613 0.010006
14.14443 8.45622 6.14968 -0.005185 0.022519 -0.016958
13.48747 9.15141 3.90856 -0.021996 -0.063783 -0.074485
10.23512 7.46466 6.61282 0.003262 0.003033 0.002786
12.36343 7.76266 7.80580 -0.001100 0.004504 -0.003766
9.35715 9.53354 8.33388 -0.021923 0.004868 -0.005228
10.78537 9.81174 9.15783 -0.001916 0.004901 0.004709
14.76481 11.39161 4.76706 0.049331 -0.012919 -0.130746
14.23209 11.53877 6.33166 -0.145651 0.042677 0.020812
19.29560 12.80141 8.44846 0.004196 -0.000744 0.002346
20.44232 12.39603 7.16626 0.036716 0.015037 -0.000845
18.53493 12.50615 4.66294 -0.010042 -0.006433 0.003418
16.53235 11.42045 8.46563 0.069659 0.050782 0.058161
15.89523 10.87300 6.90887 0.089051 -0.057621 0.043308
16.09471 12.61354 7.21114 0.004212 0.050280 0.022500
17.89838 16.52155 6.91011 0.002202 -0.001904 0.001884
17.98278 15.62338 8.44551 0.001655 0.003391 0.000256
16.95929 15.03007 7.12335 -0.000304 0.001291 0.000953
19.46034 15.03620 4.45388 0.001917 0.000534 -0.004972
20.78767 16.03172 7.58443 0.001976 0.013886 0.009748
19.49028 8.34101 5.12911 -0.006449 -0.000221 -0.003816
20.31958 8.03495 7.40267 -0.007977 0.006750 -0.012268
15.94444 5.77420 6.01761 0.008669 0.001105 0.002558
16.95229 7.27087 4.33141 0.007181 -0.010609 0.019611
15.92817 8.31964 8.54504 -0.034467 0.015764 -0.000040
16.52824 5.94265 8.62613 -0.010035 -0.008668 -0.012376
18.29745 8.67959 9.97876 -0.008463 -0.040727 -0.013667
18.91189 7.12436 9.95153 -0.024086 0.018680 -0.012988
18.98576 5.38115 4.30151 0.014126 0.005872 -0.022073
18.53367 4.40455 5.58276 -0.003107 -0.013522 -0.002985
-----------------------------------------------------------------------------------
total drift: -0.026356 -0.013484 0.024749
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4063638627 eV
energy without entropy= -383.4561249676 energy(sigma->0) = -383.42295090
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.949
9 0.677 0.961 0.266 1.905
10 0.679 0.987 0.240 1.905
11 0.679 0.982 0.235 1.896
12 0.666 0.963 0.337 1.966
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.963 2.235 0.014 3.213
27 0.966 2.237 0.014 3.217
28 0.975 2.197 0.006 3.177
29 0.961 2.237 0.014 3.212
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.94
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 732.393
User time (sec): 660.464
System time (sec): 71.929
Elapsed time (sec): 734.934
Maximum memory used (kb): 1305384.
Average memory used (kb): N/A
Minor page faults: 403217
Major page faults: 0
Voluntary context switches: 12973