iterations/neb0_image08_iter72_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:34:50
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 0.218 0.526 0.332- 31 1.11 32 1.11 8 1.85 7 1.88
2 0.270 0.396 0.282- 36 1.08 34 1.09 35 1.10 7 1.85
3 0.140 0.455 0.233- 38 1.10 39 1.11 37 1.11 8 1.88
4 0.632 0.654 0.483- 52 1.15 13 1.77 12 1.94
5 0.537 0.584 0.473- 56 1.08 55 1.15 51 1.17 57 1.25 12 1.99
6 0.592 0.777 0.482- 58 1.07 60 1.07 59 1.09 13 1.68
7 0.272 0.488 0.291- 17 1.65 18 1.71 2 1.85 1 1.88
8 0.172 0.535 0.251- 20 1.67 19 1.69 1 1.85 3 1.88
9 0.365 0.543 0.371- 43 1.35 42 1.41 18 1.72 25 1.82
10 0.460 0.483 0.371- 45 1.29 44 1.71 27 1.83 25 1.85
11 0.377 0.421 0.496- 47 1.53 46 1.56 26 1.73 25 1.83
12 0.601 0.576 0.436- 22 1.63 21 1.80 4 1.94 5 1.99
13 0.633 0.734 0.432- 24 1.60 23 1.65 6 1.68 4 1.77
14 0.632 0.417 0.430- 64 1.46 63 1.52 28 1.71 22 1.72
15 0.569 0.323 0.362- 65 1.50 66 1.55 28 1.60 30 1.71
16 0.563 0.371 0.556- 67 1.44 68 1.51 29 1.69 28 1.80
17 0.285 0.523 0.195- 33 0.99 7 1.65
18 0.314 0.505 0.365- 7 1.71 9 1.72
19 0.196 0.560 0.155- 40 0.95 8 1.69
20 0.135 0.596 0.275- 41 0.96 8 1.67
21 0.605 0.582 0.317- 54 1.03 12 1.80
22 0.616 0.499 0.449- 12 1.63 14 1.72
23 0.636 0.711 0.327- 61 1.00 13 1.65
24 0.683 0.756 0.454- 62 1.09 13 1.60
25 0.402 0.478 0.414- 9 1.82 11 1.83 10 1.85
26 0.348 0.464 0.578- 49 1.00 48 1.02 11 1.73
27 0.478 0.568 0.397- 10 1.83
28 0.585 0.369 0.445- 15 1.60 14 1.71 16 1.80
29 0.597 0.388 0.641- 69 0.99 70 1.02 16 1.69
30 0.602 0.260 0.323- 71 1.02 72 1.03 15 1.71
31 0.206 0.497 0.391- 1 1.11
32 0.226 0.577 0.356- 1 1.11
33 0.260 0.543 0.162- 17 0.99
34 0.266 0.374 0.348- 2 1.09
35 0.302 0.378 0.256- 2 1.10
36 0.244 0.378 0.239- 2 1.08
37 0.113 0.460 0.182- 3 1.11
38 0.125 0.436 0.295- 3 1.10
39 0.163 0.416 0.209- 3 1.11
40 0.178 0.584 0.113- 19 0.95
41 0.108 0.585 0.304- 20 0.96
42 0.369 0.556 0.278- 9 1.41
43 0.362 0.596 0.427- 9 1.35
44 0.476 0.411 0.425- 10 1.71
45 0.458 0.483 0.286- 10 1.29
46 0.347 0.372 0.445- 11 1.56
47 0.420 0.387 0.526- 11 1.53
48 0.316 0.474 0.561- 26 1.02
49 0.369 0.489 0.619- 26 1.00
50 0.519 0.569 0.331-
51 0.514 0.541 0.450- 56 0.66 5 1.17
52 0.629 0.639 0.557- 4 1.15
53 0.663 0.604 0.450-
54 0.616 0.629 0.301- 21 1.03
55 0.529 0.561 0.541- 5 1.15
56 0.526 0.553 0.418- 51 0.66 5 1.08
57 0.530 0.645 0.469- 5 1.25
58 0.593 0.825 0.451- 6 1.07
59 0.594 0.781 0.554- 6 1.09
60 0.562 0.750 0.466- 6 1.07
61 0.643 0.753 0.294- 23 1.00
62 0.687 0.801 0.495- 24 1.09
63 0.645 0.420 0.332- 14 1.52
64 0.672 0.403 0.483- 14 1.46
65 0.527 0.292 0.393- 15 1.50
66 0.559 0.366 0.278- 15 1.55
67 0.525 0.416 0.556- 16 1.44
68 0.546 0.299 0.564- 16 1.51
69 0.604 0.435 0.656- 29 0.99
70 0.624 0.356 0.652- 29 1.02
71 0.628 0.270 0.279- 30 1.02
72 0.613 0.222 0.364- 30 1.03
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)
0.217850310 0.525841000 0.331958150
0.270287210 0.396102370 0.282405900
0.139830740 0.454962620 0.232971490
0.631709000 0.653837240 0.482877430
0.537167050 0.583860520 0.472781490
0.591884370 0.776608290 0.481862300
0.271669180 0.488218830 0.291205980
0.171629210 0.534872860 0.251089830
0.364943140 0.542992600 0.370664450
0.459643120 0.482592280 0.371421790
0.377455750 0.421149510 0.495939920
0.600734530 0.576302190 0.436393350
0.633081270 0.733784420 0.432498200
0.631841310 0.417027000 0.429811740
0.569427720 0.323441890 0.362463110
0.562506120 0.370659080 0.555752880
0.285028620 0.523369520 0.194988410
0.313730010 0.504687350 0.364914930
0.195923090 0.560013150 0.155256240
0.135447460 0.595930720 0.275428290
0.604595380 0.581501080 0.316966100
0.615787080 0.498554020 0.448711630
0.635510590 0.711382480 0.326815720
0.683033520 0.756068430 0.453807080
0.401831550 0.478197740 0.413536050
0.348235910 0.463624770 0.577529600
0.478133040 0.567887160 0.396666710
0.585151620 0.368850550 0.444772630
0.597399240 0.387817740 0.641223650
0.602467600 0.260268130 0.322572580
0.206105660 0.497216660 0.390692130
0.225596050 0.577224260 0.355805850
0.259608870 0.542686850 0.162235310
0.265636430 0.373787580 0.348336770
0.302235650 0.378247800 0.256308620
0.244186780 0.378337980 0.238525360
0.113249060 0.460089530 0.182341890
0.124618880 0.436417790 0.295276930
0.163148760 0.415994970 0.209359760
0.178295040 0.583642030 0.112864590
0.107766980 0.585065920 0.303735460
0.369025540 0.556071950 0.278374460
0.361742420 0.595623540 0.426660900
0.476090630 0.410845650 0.424671100
0.457698590 0.483414080 0.285680440
0.346536890 0.371586070 0.444579920
0.420467560 0.387477350 0.526448900
0.315935600 0.473983190 0.561464350
0.368559140 0.488692870 0.618771540
0.519048920 0.569345260 0.331044200
0.513640640 0.540518620 0.449911180
0.629222900 0.639194260 0.556508000
0.662907790 0.604352690 0.449645870
0.615965900 0.628820220 0.301080590
0.529475210 0.560696380 0.541441040
0.525660150 0.553475310 0.417726020
0.530335990 0.645334310 0.468514900
0.592794080 0.824841000 0.451292220
0.594178860 0.781076090 0.554383120
0.562024810 0.750023300 0.465767040
0.643272690 0.752976030 0.293578450
0.686718880 0.800550480 0.494598900
0.644531170 0.420039330 0.331541660
0.671508460 0.402582830 0.483384180
0.526780600 0.291821460 0.393140620
0.559366570 0.365868890 0.278129220
0.525313490 0.416342510 0.555778110
0.546027870 0.299491090 0.564358130
0.604299950 0.434648170 0.656372100
0.623877250 0.356468750 0.651851630
0.627682130 0.270022340 0.278531860
0.612604240 0.222002100 0.363807240
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)
0.21785031 0.52584100 0.33195815
0.27028721 0.39610237 0.28240590
0.13983074 0.45496262 0.23297149
0.63170900 0.65383724 0.48287743
0.53716705 0.58386052 0.47278149
0.59188437 0.77660829 0.48186230
0.27166918 0.48821883 0.29120598
0.17162921 0.53487286 0.25108983
0.36494314 0.54299260 0.37066445
0.45964312 0.48259228 0.37142179
0.37745575 0.42114951 0.49593992
0.60073453 0.57630219 0.43639335
0.63308127 0.73378442 0.43249820
0.63184131 0.41702700 0.42981174
0.56942772 0.32344189 0.36246311
0.56250612 0.37065908 0.55575288
0.28502862 0.52336952 0.19498841
0.31373001 0.50468735 0.36491493
0.19592309 0.56001315 0.15525624
0.13544746 0.59593072 0.27542829
0.60459538 0.58150108 0.31696610
0.61578708 0.49855402 0.44871163
0.63551059 0.71138248 0.32681572
0.68303352 0.75606843 0.45380708
0.40183155 0.47819774 0.41353605
0.34823591 0.46362477 0.57752960
0.47813304 0.56788716 0.39666671
0.58515162 0.36885055 0.44477263
0.59739924 0.38781774 0.64122365
0.60246760 0.26026813 0.32257258
0.20610566 0.49721666 0.39069213
0.22559605 0.57722426 0.35580585
0.25960887 0.54268685 0.16223531
0.26563643 0.37378758 0.34833677
0.30223565 0.37824780 0.25630862
0.24418678 0.37833798 0.23852536
0.11324906 0.46008953 0.18234189
0.12461888 0.43641779 0.29527693
0.16314876 0.41599497 0.20935976
0.17829504 0.58364203 0.11286459
0.10776698 0.58506592 0.30373546
0.36902554 0.55607195 0.27837446
0.36174242 0.59562354 0.42666090
0.47609063 0.41084565 0.42467110
0.45769859 0.48341408 0.28568044
0.34653689 0.37158607 0.44457992
0.42046756 0.38747735 0.52644890
0.31593560 0.47398319 0.56146435
0.36855914 0.48869287 0.61877154
0.51904892 0.56934526 0.33104420
0.51364064 0.54051862 0.44991118
0.62922290 0.63919426 0.55650800
0.66290779 0.60435269 0.44964587
0.61596590 0.62882022 0.30108059
0.52947521 0.56069638 0.54144104
0.52566015 0.55347531 0.41772602
0.53033599 0.64533431 0.46851490
0.59279408 0.82484100 0.45129222
0.59417886 0.78107609 0.55438312
0.56202481 0.75002330 0.46576704
0.64327269 0.75297603 0.29357845
0.68671888 0.80055048 0.49459890
0.64453117 0.42003933 0.33154166
0.67150846 0.40258283 0.48338418
0.52678060 0.29182146 0.39314062
0.55936657 0.36586889 0.27812922
0.52531349 0.41634251 0.55577811
0.54602787 0.29949109 0.56435813
0.60429995 0.43464817 0.65637210
0.62387725 0.35646875 0.65185163
0.62768213 0.27002234 0.27853186
0.61260424 0.22200210 0.36380724
position of ions in cartesian coordinates (Angst):
6.53550930 10.51682000 4.97937225
8.10861630 7.92204740 4.23608850
4.19492220 9.09925240 3.49457235
18.95127000 13.07674480 7.24316145
16.11501150 11.67721040 7.09172235
17.75653110 15.53216580 7.22793450
8.15007540 9.76437660 4.36808970
5.14887630 10.69745720 3.76634745
10.94829420 10.85985200 5.55996675
13.78929360 9.65184560 5.57132685
11.32367250 8.42299020 7.43909880
18.02203590 11.52604380 6.54590025
18.99243810 14.67568840 6.48747300
18.95523930 8.34054000 6.44717610
17.08283160 6.46883780 5.43694665
16.87518360 7.41318160 8.33629320
8.55085860 10.46739040 2.92482615
9.41190030 10.09374700 5.47372395
5.87769270 11.20026300 2.32884360
4.06342380 11.91861440 4.13142435
18.13786140 11.63002160 4.75449150
18.47361240 9.97108040 6.73067445
19.06531770 14.22764960 4.90223580
20.49100560 15.12136860 6.80710620
12.05494650 9.56395480 6.20304075
10.44707730 9.27249540 8.66294400
14.34399120 11.35774320 5.95000065
17.55454860 7.37701100 6.67158945
17.92197720 7.75635480 9.61835475
18.07402800 5.20536260 4.83858870
6.18316980 9.94433320 5.86038195
6.76788150 11.54448520 5.33708775
7.78826610 10.85373700 2.43352965
7.96909290 7.47575160 5.22505155
9.06706950 7.56495600 3.84462930
7.32560340 7.56675960 3.57788040
3.39747180 9.20179060 2.73512835
3.73856640 8.72835580 4.42915395
4.89446280 8.31989940 3.14039640
5.34885120 11.67284060 1.69296885
3.23300940 11.70131840 4.55603190
11.07076620 11.12143900 4.17561690
10.85227260 11.91247080 6.39991350
14.28271890 8.21691300 6.37006650
13.73095770 9.66828160 4.28520660
10.39610670 7.43172140 6.66869880
12.61402680 7.74954700 7.89673350
9.47806800 9.47966380 8.42196525
11.05677420 9.77385740 9.28157310
15.57146760 11.38690520 4.96566300
15.40921920 10.81037240 6.74866770
18.87668700 12.78388520 8.34762000
19.88723370 12.08705380 6.74468805
18.47897700 12.57640440 4.51620885
15.88425630 11.21392760 8.12161560
15.76980450 11.06950620 6.26589030
15.91007970 12.90668620 7.02772350
17.78382240 16.49682000 6.76938330
17.82536580 15.62152180 8.31574680
16.86074430 15.00046600 6.98650560
19.29818070 15.05952060 4.40367675
20.60156640 16.01100960 7.41898350
19.33593510 8.40078660 4.97312490
20.14525380 8.05165660 7.25076270
15.80341800 5.83642920 5.89710930
16.78099710 7.31737780 4.17193830
15.75940470 8.32685020 8.33667165
16.38083610 5.98982180 8.46537195
18.12899850 8.69296340 9.84558150
18.71631750 7.12937500 9.77777445
18.83046390 5.40044680 4.17797790
18.37812720 4.44004200 5.45710860
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2390
Maximum index for augmentation-charges 1428 (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) : 0.1441431E+04 (-0.4421748E+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 = 15327.12865601
-Hartree energ DENC = -20856.96322470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17980016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05079838
eigenvalues EBANDS = -1098.71330864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1441.43107664 eV
energy without entropy = 1441.48187502 energy(sigma->0) = 1441.44800943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1201216E+04 (-0.1126832E+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 = 15327.12865601
-Hartree energ DENC = -20856.96322470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17980016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04087450
eigenvalues EBANDS = -2300.02089981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.21515835 eV
energy without entropy = 240.17428385 energy(sigma->0) = 240.20153351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5820233E+03 (-0.5764843E+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 = 15327.12865601
-Hartree energ DENC = -20856.96322470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17980016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2882.01492620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -341.80814673 eV
energy without entropy = -341.81974254 energy(sigma->0) = -341.81201200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7312707E+02 (-0.7253967E+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 = 15327.12865601
-Hartree energ DENC = -20856.96322470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17980016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2955.14200053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93522106 eV
energy without entropy = -414.94681687 energy(sigma->0) = -414.93908633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1800681E+01 (-0.1794100E+01)
number of electron 183.9999930 magnetization
augmentation part 8.0931926 magnetization
Broyden mixing:
rms(total) = 0.42324E+01 rms(broyden)= 0.42299E+01
rms(prec ) = 0.43944E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -20856.96322470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17980016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2956.94268107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73590160 eV
energy without entropy = -416.74749741 energy(sigma->0) = -416.73976687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4466971E+02 (-0.1463763E+02)
number of electron 183.9999942 magnetization
augmentation part 6.1060534 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21283.44541548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.69404735
PAW double counting = 10041.79970736 -9896.16066427
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2505.33582781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.06619543 eV
energy without entropy = -372.07779124 energy(sigma->0) = -372.07006070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3383404E+01 (-0.1211505E+01)
number of electron 183.9999944 magnetization
augmentation part 5.9192276 magnetization
Broyden mixing:
rms(total) = 0.10592E+01 rms(broyden)= 0.10590E+01
rms(prec ) = 0.10859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.2634 1.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21406.75982177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.54081456
PAW double counting = 14574.82808040 -14429.69818147
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2384.97564056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.68279141 eV
energy without entropy = -368.69438723 energy(sigma->0) = -368.68665669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1579898E+01 (-0.2085777E+00)
number of electron 183.9999944 magnetization
augmentation part 5.9653595 magnetization
Broyden mixing:
rms(total) = 0.43192E+00 rms(broyden)= 0.43188E+00
rms(prec ) = 0.45153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
2.2252 1.0516 1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21488.34220180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.81443273
PAW double counting = 17025.60851370 -16880.73952032
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2305.82607489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.10289316 eV
energy without entropy = -367.11448897 energy(sigma->0) = -367.10675843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5622637E+00 (-0.6575885E-01)
number of electron 183.9999945 magnetization
augmentation part 5.9644464 magnetization
Broyden mixing:
rms(total) = 0.98790E-01 rms(broyden)= 0.98731E-01
rms(prec ) = 0.12172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
2.2883 1.0589 1.0589 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21566.67416199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51840744
PAW double counting = 18627.05643799 -18482.39632348
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2230.42694686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.54062947 eV
energy without entropy = -366.55222528 energy(sigma->0) = -366.54449474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8132680E-01 (-0.1656026E-01)
number of electron 183.9999945 magnetization
augmentation part 5.9427040 magnetization
Broyden mixing:
rms(total) = 0.74555E-01 rms(broyden)= 0.74523E-01
rms(prec ) = 0.92124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.2468 1.4140 1.0757 1.0757 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21594.62838080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.28912302
PAW double counting = 18743.99878767 -18599.32740896
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2203.17338103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.45930267 eV
energy without entropy = -366.47089848 energy(sigma->0) = -366.46316794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3512516E-01 (-0.2788911E-02)
number of electron 183.9999945 magnetization
augmentation part 5.9435929 magnetization
Broyden mixing:
rms(total) = 0.42780E-01 rms(broyden)= 0.42771E-01
rms(prec ) = 0.61439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
2.2822 2.2822 0.9241 0.9241 1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21610.12395296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.49279017
PAW double counting = 18743.23304889 -18598.49402608
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2187.91399496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.42417751 eV
energy without entropy = -366.43577332 energy(sigma->0) = -366.42804278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3416551E-01 (-0.1982523E-02)
number of electron 183.9999945 magnetization
augmentation part 5.9427318 magnetization
Broyden mixing:
rms(total) = 0.23896E-01 rms(broyden)= 0.23890E-01
rms(prec ) = 0.38878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.7318 2.5585 1.1250 1.1250 0.9595 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21634.31927927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.87802854
PAW double counting = 18737.22977479 -18592.43248415
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2164.12800934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.39001200 eV
energy without entropy = -366.40160781 energy(sigma->0) = -366.39387727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8903559E-02 (-0.2007800E-02)
number of electron 183.9999945 magnetization
augmentation part 5.9386839 magnetization
Broyden mixing:
rms(total) = 0.17693E-01 rms(broyden)= 0.17687E-01
rms(prec ) = 0.26930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
3.1003 2.5145 1.2344 1.2344 1.0250 1.0250 0.8748 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21652.97503491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.13058014
PAW double counting = 18721.73612269 -18576.90956291
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2145.74517088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.38110844 eV
energy without entropy = -366.39270425 energy(sigma->0) = -366.38497371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8770656E-02 (-0.1245405E-02)
number of electron 183.9999945 magnetization
augmentation part 5.9381627 magnetization
Broyden mixing:
rms(total) = 0.13400E-01 rms(broyden)= 0.13389E-01
rms(prec ) = 0.19257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
3.4669 2.4373 1.4377 1.0804 1.0804 1.1816 1.1816 0.9139 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21664.16897852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.21493185
PAW double counting = 18697.52334147 -18552.68459785
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.65653347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.38987910 eV
energy without entropy = -366.40147491 energy(sigma->0) = -366.39374437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1195744E-01 (-0.3593816E-03)
number of electron 183.9999945 magnetization
augmentation part 5.9376280 magnetization
Broyden mixing:
rms(total) = 0.69035E-02 rms(broyden)= 0.68989E-02
rms(prec ) = 0.10989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
4.8950 2.5218 2.3649 1.0726 1.0726 1.1363 1.1363 0.9632 0.8855 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21673.91672265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.29009784
PAW double counting = 18691.19364292 -18546.35142672
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2124.99938535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.40183654 eV
energy without entropy = -366.41343235 energy(sigma->0) = -366.40570181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1070679E-01 (-0.3067412E-03)
number of electron 183.9999945 magnetization
augmentation part 5.9371828 magnetization
Broyden mixing:
rms(total) = 0.54230E-02 rms(broyden)= 0.54199E-02
rms(prec ) = 0.71321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
5.6241 2.6278 2.3339 1.0650 1.0650 1.0885 1.0885 1.0967 0.9954 0.9500
0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21681.64488464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32677658
PAW double counting = 18682.68584316 -18537.83980275
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2117.32243310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.41254333 eV
energy without entropy = -366.42413914 energy(sigma->0) = -366.41640860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7451099E-02 (-0.1354446E-03)
number of electron 183.9999945 magnetization
augmentation part 5.9379373 magnetization
Broyden mixing:
rms(total) = 0.49366E-02 rms(broyden)= 0.49337E-02
rms(prec ) = 0.59811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
5.6422 2.6187 2.3954 1.2362 1.2362 1.0361 1.0361 0.9784 0.9784 0.9342
0.9342 0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21683.54932076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32222769
PAW double counting = 18683.49485545 -18538.64705465
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2115.42265957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.41999442 eV
energy without entropy = -366.43159023 energy(sigma->0) = -366.42385969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5135732E-02 (-0.1963724E-04)
number of electron 183.9999945 magnetization
augmentation part 5.9374808 magnetization
Broyden mixing:
rms(total) = 0.32601E-02 rms(broyden)= 0.32596E-02
rms(prec ) = 0.42465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7982
6.6982 3.0518 2.2413 2.2413 1.2738 1.2738 0.8947 0.8944 0.8944 0.9967
0.9967 0.9595 0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21684.16543890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.31950594
PAW double counting = 18690.66501414 -18545.81872403
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2114.80744473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.42513016 eV
energy without entropy = -366.43672597 energy(sigma->0) = -366.42899543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8466305E-02 (-0.6662549E-04)
number of electron 183.9999945 magnetization
augmentation part 5.9372916 magnetization
Broyden mixing:
rms(total) = 0.13718E-02 rms(broyden)= 0.13713E-02
rms(prec ) = 0.19513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8384
7.1388 3.6987 2.3663 2.3663 0.9534 0.9534 1.1790 1.1790 1.1720 0.9260
0.9085 0.9085 0.9937 0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21685.64126642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30941907
PAW double counting = 18698.43819694 -18553.59174805
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2113.33015541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43359646 eV
energy without entropy = -366.44519227 energy(sigma->0) = -366.43746173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3269444E-02 (-0.2124556E-04)
number of electron 183.9999945 magnetization
augmentation part 5.9371218 magnetization
Broyden mixing:
rms(total) = 0.13064E-02 rms(broyden)= 0.13061E-02
rms(prec ) = 0.15602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
7.5778 3.9452 2.3791 2.3791 0.9558 0.9558 1.2733 1.2733 1.1538 1.1538
0.9857 0.9857 0.9016 0.9016 0.8350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21685.98224043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30514234
PAW double counting = 18700.58731352 -18555.74150077
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.98753798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43686590 eV
energy without entropy = -366.44846172 energy(sigma->0) = -366.44073117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1161559E-02 (-0.3552702E-05)
number of electron 183.9999945 magnetization
augmentation part 5.9371373 magnetization
Broyden mixing:
rms(total) = 0.10054E-02 rms(broyden)= 0.10053E-02
rms(prec ) = 0.11775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
7.7214 4.4096 2.4977 2.4977 1.8200 0.9805 0.9805 1.2590 1.2590 1.0489
1.0489 0.9262 0.8965 0.8965 0.9653 0.9653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.07958280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30210552
PAW double counting = 18699.42502113 -18554.57885436
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.88867438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43802746 eV
energy without entropy = -366.44962327 energy(sigma->0) = -366.44189273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1035641E-02 (-0.6517861E-05)
number of electron 183.9999945 magnetization
augmentation part 5.9371545 magnetization
Broyden mixing:
rms(total) = 0.65769E-03 rms(broyden)= 0.65725E-03
rms(prec ) = 0.75645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9061
7.7517 5.1056 2.6280 2.6280 1.9177 1.3452 1.3452 0.9817 0.9817 1.0884
1.0884 0.9725 0.9725 0.8992 0.8992 0.8990 0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.13318491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30041303
PAW double counting = 18697.51891543 -18552.67252147
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.83464262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43906310 eV
energy without entropy = -366.45065892 energy(sigma->0) = -366.44292837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3241448E-03 (-0.8703689E-06)
number of electron 183.9999945 magnetization
augmentation part 5.9371185 magnetization
Broyden mixing:
rms(total) = 0.45647E-03 rms(broyden)= 0.45640E-03
rms(prec ) = 0.52706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
8.2611 5.2460 2.8999 2.5590 1.9733 1.4533 1.0143 1.0143 1.2220 1.1031
1.1031 1.0962 1.0962 0.8876 0.8983 0.8983 0.9381 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.18949968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30075475
PAW double counting = 18696.89679520 -18552.05055244
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.77884249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43938725 eV
energy without entropy = -366.45098306 energy(sigma->0) = -366.44325252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1894584E-03 (-0.9624649E-06)
number of electron 183.9999945 magnetization
augmentation part 5.9371520 magnetization
Broyden mixing:
rms(total) = 0.25662E-03 rms(broyden)= 0.25642E-03
rms(prec ) = 0.30992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
8.2821 5.4438 2.9610 2.5270 1.9769 1.6302 1.1890 1.1890 0.9879 0.9879
1.1661 1.1661 1.2102 0.9752 0.9752 0.8984 0.8984 0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.24247437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30104560
PAW double counting = 18696.49347112 -18551.64705713
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.72651936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43957671 eV
energy without entropy = -366.45117252 energy(sigma->0) = -366.44344198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9001192E-04 (-0.2575452E-06)
number of electron 183.9999945 magnetization
augmentation part 5.9371646 magnetization
Broyden mixing:
rms(total) = 0.13436E-03 rms(broyden)= 0.13429E-03
rms(prec ) = 0.18355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9311
8.5179 5.7803 3.2180 2.4425 2.1505 1.7606 1.4685 1.2165 1.2165 1.0033
1.0033 1.2032 1.0978 1.0978 0.9565 0.9565 0.8923 0.8923 0.8742 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.24293748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30074450
PAW double counting = 18696.65141312 -18551.80489677
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.72594751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43966672 eV
energy without entropy = -366.45126253 energy(sigma->0) = -366.44353199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8324071E-04 (-0.3357997E-06)
number of electron 183.9999945 magnetization
augmentation part 5.9371700 magnetization
Broyden mixing:
rms(total) = 0.15844E-03 rms(broyden)= 0.15839E-03
rms(prec ) = 0.17950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
8.6024 5.7993 3.3230 2.3819 2.2625 1.7248 1.7248 1.1134 1.1134 1.3132
0.9911 0.9911 1.0981 1.0981 0.9771 0.9771 0.9067 0.9182 0.9182 0.8716
0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.25279310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30063696
PAW double counting = 18696.77501419 -18551.92846500
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.71610044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43974996 eV
energy without entropy = -366.45134577 energy(sigma->0) = -366.44361523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2227550E-04 (-0.1113781E-06)
number of electron 183.9999945 magnetization
augmentation part 5.9371621 magnetization
Broyden mixing:
rms(total) = 0.10438E-03 rms(broyden)= 0.10435E-03
rms(prec ) = 0.12262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
8.5756 6.2804 3.8217 2.4447 2.4447 1.7098 1.3642 1.3642 1.4792 1.4792
1.0048 1.0048 1.1477 1.1477 0.9822 0.9822 1.0385 1.0385 0.8876 0.8876
0.9230 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.26514724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30085369
PAW double counting = 18696.79157436 -18551.94506015
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.70395031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43977224 eV
energy without entropy = -366.45136805 energy(sigma->0) = -366.44363751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3147157E-04 (-0.1708812E-06)
number of electron 183.9999945 magnetization
augmentation part 5.9371497 magnetization
Broyden mixing:
rms(total) = 0.13444E-03 rms(broyden)= 0.13437E-03
rms(prec ) = 0.14268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9588
8.6767 6.5969 4.2574 2.6575 2.5400 1.8014 1.8014 1.1480 1.1480 1.0006
1.0006 1.2643 1.2643 1.2358 1.1051 1.1051 0.9733 0.9733 0.8958 0.8958
0.9507 0.8800 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.27716351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30109448
PAW double counting = 18696.81097789 -18551.96449081
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.69217918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43980371 eV
energy without entropy = -366.45139952 energy(sigma->0) = -366.44366898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1017485E-04 (-0.5309658E-07)
number of electron 183.9999945 magnetization
augmentation part 5.9371479 magnetization
Broyden mixing:
rms(total) = 0.78871E-04 rms(broyden)= 0.78860E-04
rms(prec ) = 0.84539E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
8.6269 6.9910 4.4517 2.8964 2.4994 1.9074 1.1945 1.1945 1.5728 1.3840
1.3840 0.9989 0.9989 1.1579 1.1579 1.1583 1.1583 0.9632 0.9632 0.8835
0.8835 0.9262 0.8925 0.7594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.27781324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30097587
PAW double counting = 18696.90405615 -18552.05756454
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.69142555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43981388 eV
energy without entropy = -366.45140969 energy(sigma->0) = -366.44367915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5893589E-05 (-0.4014492E-07)
number of electron 183.9999945 magnetization
augmentation part 5.9371479 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15327.12865601
-Hartree energ DENC = -21686.27789035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30093927
PAW double counting = 18696.93216031 -18552.08567749
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2112.69130894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.43981978 eV
energy without entropy = -366.45141559 energy(sigma->0) = -366.44368505
--------------------------------------------------------------------------------------------------------
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 -57.4316 2 -57.0634 3 -57.7601 4 -58.2354 5 -59.1850
6 -58.6215 7 -92.7040 8 -93.3637 9 -92.3502 10 -92.2781
11 -92.4771 12 -93.7181 13 -93.5339 14 -93.7623 15 -92.6093
16 -93.3247 17 -79.0191 18 -78.6414 19 -80.1784 20 -80.0475
21 -79.1896 22 -80.0495 23 -81.0606 24 -80.5737 25 -70.9594
26 -72.0565 27 -71.3780 28 -72.4708 29 -73.0920 30 -72.3346
31 -41.5004 32 -41.3845 33 -43.0277 34 -40.9665 35 -40.8937
36 -41.1212 37 -41.5045 38 -41.5620 39 -41.4690 40 -44.7372
41 -44.6492 42 -39.5697 43 -40.3467 44 -38.9735 45 -40.6656
46 -39.1592 47 -39.3503 48 -42.8499 49 -43.0730 50 -40.7612
51 -47.1099 52 -41.8191 53 -41.2581 54 -42.6912 55 -42.2586
56 -47.7435 57 -41.6150 58 -43.0118 59 -42.8021 60 -42.9670
61 -45.0630 62 -44.0372 63 -40.0682 64 -40.8409 65 -39.3872
66 -39.2841 67 -40.5534 68 -39.9278 69 -44.0979 70 -43.7010
71 -42.9905 72 -42.9567
E-fermi : -3.1085 XC(G=0): -1.0217 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6263 2.00000
2 -24.8067 2.00000
3 -24.5531 2.00000
4 -24.2775 2.00000
5 -24.0433 2.00000
6 -23.4709 2.00000
7 -22.9388 2.00000
8 -22.4046 2.00000
9 -21.8439 2.00000
10 -21.4001 2.00000
11 -20.7900 2.00000
12 -20.1710 2.00000
13 -20.1288 2.00000
14 -18.5394 2.00000
15 -18.1323 2.00000
16 -17.0064 2.00000
17 -16.6635 2.00000
18 -16.4543 2.00000
19 -16.2441 2.00000
20 -16.0666 2.00000
21 -14.0176 2.00000
22 -13.4719 2.00000
23 -13.3765 2.00000
24 -13.3711 2.00000
25 -12.7518 2.00000
26 -12.5730 2.00000
27 -12.4785 2.00000
28 -12.3539 2.00000
29 -12.3229 2.00000
30 -12.2180 2.00000
31 -11.8779 2.00000
32 -11.7733 2.00000
33 -11.5829 2.00000
34 -11.4992 2.00000
35 -11.3147 2.00000
36 -11.2827 2.00000
37 -11.1439 2.00000
38 -10.8574 2.00000
39 -10.8152 2.00000
40 -10.6171 2.00000
41 -10.4109 2.00000
42 -10.1516 2.00000
43 -10.0412 2.00000
44 -9.9294 2.00000
45 -9.7941 2.00000
46 -9.6423 2.00000
47 -9.5839 2.00000
48 -9.5273 2.00000
49 -9.4963 2.00000
50 -9.2247 2.00000
51 -9.2011 2.00000
52 -9.1209 2.00000
53 -9.0354 2.00000
54 -8.8017 2.00000
55 -8.7618 2.00000
56 -8.6906 2.00000
57 -8.6101 2.00000
58 -8.4674 2.00000
59 -8.4388 2.00000
60 -8.3349 2.00000
61 -8.3164 2.00000
62 -8.1985 2.00000
63 -8.1267 2.00000
64 -8.0477 2.00000
65 -7.8469 2.00000
66 -7.7332 2.00000
67 -7.6667 2.00000
68 -7.5239 2.00000
69 -7.5093 2.00000
70 -7.3944 2.00000
71 -7.3647 2.00000
72 -7.2050 2.00000
73 -7.1434 2.00000
74 -7.0372 2.00000
75 -6.9488 2.00000
76 -6.7681 2.00000
77 -6.7203 2.00000
78 -6.7079 2.00000
79 -6.5656 2.00000
80 -6.4978 2.00000
81 -6.4243 2.00000
82 -6.2242 2.00000
83 -6.1057 2.00000
84 -6.0877 2.00000
85 -6.0442 2.00000
86 -5.9578 2.00000
87 -5.6268 2.00000
88 -5.5220 2.00000
89 -5.4457 2.00000
90 -5.2944 2.00000
91 -4.4876 2.00000
92 -3.2769 2.00000
93 -1.5403 -0.00000
94 -1.3469 -0.00000
95 -0.9250 -0.00000
96 -0.6297 -0.00000
97 -0.5969 -0.00000
98 -0.5794 -0.00000
99 -0.4290 -0.00000
100 -0.3570 -0.00000
101 -0.0885 -0.00000
102 -0.0355 -0.00000
103 0.1232 -0.00000
104 0.1475 -0.00000
105 0.1835 -0.00000
106 0.2417 -0.00000
107 0.2939 -0.00000
108 0.3239 -0.00000
109 0.3515 -0.00000
110 0.4198 -0.00000
111 0.4919 -0.00000
112 0.5448 -0.00000
113 0.5802 -0.00000
114 0.6199 -0.00000
115 0.6365 -0.00000
116 0.6857 -0.00000
117 0.7171 -0.00000
118 0.7321 -0.00000
119 0.7902 -0.00000
120 0.8087 -0.00000
121 0.8467 -0.00000
122 0.8669 -0.00000
123 0.8945 -0.00000
124 0.9087 -0.00000
125 0.9442 -0.00000
126 0.9556 -0.00000
127 0.9885 -0.00000
128 1.0274 -0.00000
129 1.0519 -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
10.170 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.524 17.982 0.002 0.004 -0.002 -0.006 -0.013 0.006
0.001 0.002 -4.308 0.002 -0.002 8.431 -0.003 0.005
0.003 0.004 0.002 -4.306 0.001 -0.003 8.426 -0.001
-0.001 -0.002 -0.002 0.001 -4.302 0.005 -0.001 8.419
-0.004 -0.006 8.431 -0.003 0.005 -18.632 0.005 -0.009
-0.010 -0.013 -0.003 8.426 -0.001 0.005 -18.623 0.002
0.004 0.006 0.005 -0.001 8.419 -0.009 0.002 -18.611
total augmentation occupancy for first ion, spin component: 1
7.224 -3.057 0.095 0.183 -0.048 0.014 0.028 -0.008
-3.057 1.322 -0.075 -0.149 0.046 -0.008 -0.016 0.005
0.095 -0.075 1.581 -0.000 -0.008 0.136 -0.003 0.005
0.183 -0.149 -0.000 1.584 0.001 -0.003 0.130 -0.001
-0.048 0.046 -0.008 0.001 1.600 0.005 -0.001 0.124
0.014 -0.008 0.136 -0.003 0.005 0.012 -0.001 0.001
0.028 -0.016 -0.003 0.130 -0.001 -0.001 0.011 -0.000
-0.008 0.005 0.005 -0.001 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 4906.95887 4687.27937 5732.87808 743.90530 -357.13053 1225.74856
Hartree 6861.35351 6775.26221 8049.66600 644.46785 -333.47082 1147.08132
E(xc) -721.00667 -721.50864 -722.25332 0.50859 -0.60039 0.18642
Local -13756.18021-13444.99591-15764.37472 -1380.05429 668.54428 -2372.24714
n-local -56.35931 -51.32263 -46.89620 -4.00971 6.50472 -2.92186
augment 9.68347 8.40482 9.19231 0.13047 0.98144 0.16696
Kinetic 2743.71916 2715.88120 2731.64014 1.60650 22.61256 13.57012
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9315642 -18.2368294 2.6150212 6.5547086 7.4412580 11.5843695
in kB 0.1658368 -3.2465150 0.4655253 1.1668673 1.3246905 2.0622460
external PRESSURE = -0.8717176 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.312E+02 -.107E+03 -.996E+02 0.298E+02 0.104E+03 -.146E+01 0.159E+01 0.338E+01 -.110E-03 0.440E-05 0.789E-05
0.609E+02 0.184E+03 0.311E+02 -.604E+02 -.181E+03 -.309E+02 -.308E+00 -.300E+01 -.364E-01 -.534E-04 -.497E-04 -.228E-04
0.158E+03 0.111E+03 0.246E+02 -.157E+03 -.108E+03 -.244E+02 -.142E+01 -.287E+01 -.263E+00 -.494E-04 0.361E-04 -.475E-05
-.117E+03 -.284E+02 -.129E+03 0.115E+03 0.321E+02 0.127E+03 0.286E+01 -.112E+02 0.198E+01 0.352E-04 0.266E-05 0.138E-04
0.209E+02 -.114E+03 -.124E+03 -.119E+02 0.120E+03 0.128E+03 -.198E+01 -.255E+01 0.124E+01 0.573E-04 0.686E-04 0.468E-04
0.616E+02 -.174E+03 -.770E+02 -.617E+02 0.174E+03 0.785E+02 -.238E+01 0.245E+01 -.479E-01 0.239E-04 -.153E-04 0.423E-04
0.852E+02 0.498E+02 -.695E+01 -.868E+02 -.521E+02 0.490E+01 0.327E+01 0.297E+01 0.292E+01 -.984E-04 -.601E-04 0.304E-04
0.118E+03 0.198E+02 -.231E+02 -.118E+03 -.231E+02 0.248E+02 -.676E-01 0.333E+01 -.222E+01 -.947E-04 0.413E-04 0.193E-04
-.127E+02 -.157E+03 0.233E+02 0.125E+02 0.160E+03 -.256E+02 -.289E+00 -.802E+01 0.170E+01 0.281E-04 0.613E-04 -.300E-07
-.194E+02 0.886E+02 0.700E+02 0.166E+02 -.857E+02 -.765E+02 0.565E+00 -.263E+01 0.130E+02 0.448E-04 -.510E-04 -.244E-04
0.295E+02 0.169E+03 -.760E+02 -.285E+02 -.170E+03 0.761E+02 0.355E-01 0.952E+00 -.222E+01 -.332E-04 -.453E-04 0.728E-05
-.574E+02 -.634E+02 -.601E+02 0.548E+02 0.655E+02 0.603E+02 0.170E+01 -.922E+00 -.233E+01 0.704E-04 -.836E-05 0.127E-04
-.211E+02 -.131E+03 -.226E+02 0.213E+02 0.128E+03 0.298E+02 0.289E+01 -.132E+01 -.789E+01 0.732E-04 -.221E-04 0.815E-05
-.234E+03 0.957E+02 0.339E+02 0.236E+03 -.980E+02 -.370E+02 -.210E+01 0.490E+01 0.185E+01 0.692E-04 -.177E-04 -.944E-05
0.467E+02 0.122E+03 0.110E+03 -.491E+02 -.122E+03 -.109E+03 -.373E+00 -.211E+01 -.476E+01 0.588E-04 -.256E-04 0.667E-06
0.576E+02 0.114E+03 -.108E+03 -.610E+02 -.115E+03 0.110E+03 0.280E+01 -.767E+00 -.371E+01 0.112E-03 -.264E-04 -.154E-04
-.796E+02 -.720E+02 0.254E+03 0.116E+03 0.708E+02 -.263E+03 -.364E+02 0.124E+01 0.868E+01 -.156E-03 0.887E-05 -.107E-03
0.841E+02 -.309E+02 -.965E+02 -.872E+02 0.236E+02 0.112E+03 0.240E+01 0.760E+01 -.158E+02 -.935E-04 -.451E-04 0.197E-04
0.682E+02 -.105E+03 0.241E+03 -.345E+02 0.943E+02 -.238E+03 -.333E+02 0.105E+02 -.189E+01 -.563E-04 -.464E-04 -.682E-04
0.238E+03 -.225E+03 -.448E+02 -.222E+03 0.257E+03 0.331E+02 -.153E+02 -.319E+02 0.115E+02 -.168E-04 -.865E-05 0.795E-04
-.890E+02 0.243E+02 0.304E+03 0.816E+02 -.538E+02 -.321E+03 0.749E+01 0.313E+02 0.191E+02 0.124E-03 0.819E-04 -.172E-03
-.210E+03 0.564E+02 -.684E+02 0.210E+03 -.611E+02 0.740E+02 0.604E+00 0.360E+01 -.474E+01 0.912E-04 -.295E-04 -.436E-04
-.113E+03 -.117E+03 0.272E+03 0.109E+03 0.807E+02 -.282E+03 0.361E+01 0.384E+02 0.827E+01 0.670E-04 0.559E-04 -.161E-03
-.352E+03 -.168E+03 -.561E+02 0.382E+03 0.149E+03 0.464E+02 -.268E+02 0.241E+02 0.123E+02 -.778E-06 -.149E-03 -.651E-04
0.560E+01 0.482E+02 -.451E+01 -.410E+01 -.509E+02 0.468E+01 -.154E+01 0.337E+01 -.378E+00 0.203E-04 -.121E-04 0.461E-05
0.114E+03 0.266E+02 -.209E+03 -.114E+03 -.370E+02 0.211E+03 0.711E+00 0.873E+01 -.318E+01 -.797E-04 0.676E-04 0.697E-04
0.122E+03 -.164E+03 0.564E+02 -.129E+03 0.180E+03 -.495E+02 0.565E+01 -.188E+02 -.122E+02 0.846E-04 0.885E-04 0.386E-05
-.489E+02 0.135E+03 -.142E+02 0.455E+02 -.133E+03 0.182E+02 0.546E+01 0.891E+00 0.145E+00 0.887E-04 -.366E-04 -.275E-04
-.825E+02 0.811E+02 -.220E+03 0.697E+02 -.874E+02 0.227E+03 0.132E+02 0.496E+01 -.690E+01 0.107E-03 -.194E-04 -.241E-04
-.774E+02 0.193E+03 0.107E+03 0.626E+02 -.195E+03 -.114E+03 0.157E+02 0.941E+00 0.669E+01 0.573E-04 0.275E-04 0.230E-04
0.449E+02 0.275E+02 -.714E+02 -.465E+02 -.301E+02 0.755E+02 0.160E+01 0.266E+01 -.417E+01 -.253E-04 0.386E-05 0.144E-04
0.101E+02 -.733E+02 -.421E+02 -.895E+01 0.779E+02 0.438E+02 -.109E+01 -.477E+01 -.171E+01 -.239E-04 0.251E-05 0.107E-04
0.452E+02 -.449E+02 0.786E+02 -.509E+02 0.479E+02 -.825E+02 0.594E+01 -.314E+01 0.408E+01 -.668E-04 0.206E-04 -.448E-04
0.270E+02 0.635E+02 -.498E+02 -.277E+02 -.659E+02 0.549E+02 0.637E+00 0.226E+01 -.493E+01 -.682E-05 -.180E-04 0.582E-05
-.365E+02 0.593E+02 0.344E+02 0.414E+02 -.611E+02 -.364E+02 -.480E+01 0.181E+01 0.194E+01 0.860E-05 -.249E-04 -.105E-04
0.504E+02 0.593E+02 0.420E+02 -.549E+02 -.614E+02 -.457E+02 0.400E+01 0.189E+01 0.342E+01 -.717E-05 -.112E-04 -.878E-05
0.720E+02 0.153E+02 0.467E+02 -.757E+02 -.148E+02 -.502E+02 0.382E+01 -.440E+00 0.365E+01 0.214E-04 0.505E-05 0.179E-04
0.568E+02 0.410E+02 -.473E+02 -.589E+02 -.429E+02 0.517E+02 0.220E+01 0.185E+01 -.447E+01 0.505E-05 0.211E-04 -.106E-04
0.293E+01 0.668E+02 0.277E+02 0.276E+00 -.705E+02 -.294E+02 -.334E+01 0.377E+01 0.172E+01 -.180E-04 0.236E-04 0.304E-05
0.644E+02 -.626E+02 0.945E+02 -.697E+02 0.675E+02 -.101E+03 0.473E+01 -.444E+01 0.603E+01 0.495E-05 -.221E-04 0.716E-05
0.114E+03 -.186E+01 -.486E+02 -.122E+03 -.438E-01 0.527E+02 0.757E+01 0.170E+01 -.383E+01 0.656E-04 0.105E-04 -.147E-04
-.981E+01 -.329E+02 0.506E+02 0.108E+02 0.341E+02 -.555E+02 -.961E-01 -.530E+00 0.354E+01 0.170E-04 0.164E-04 -.306E-04
0.123E+02 -.640E+02 -.275E+02 -.128E+02 0.697E+02 0.319E+02 0.274E+00 -.306E+01 -.251E+01 0.132E-05 0.311E-04 0.195E-04
0.194E+01 0.432E+02 -.452E+01 -.153E+01 -.431E+02 0.436E+01 -.390E+00 0.170E+01 -.942E+00 0.148E-04 -.208E-04 -.438E-05
0.672E+00 0.111E+02 0.640E+02 -.913E+00 -.116E+02 -.739E+02 0.312E+00 -.332E+00 0.431E+01 0.902E-05 -.199E-05 -.430E-04
0.250E+02 0.589E+02 0.201E+00 -.261E+02 -.600E+02 -.863E+00 0.156E+01 0.170E+01 0.144E+01 -.735E-05 -.264E-04 -.798E-05
-.124E+02 0.447E+02 -.303E+02 0.142E+02 -.459E+02 0.313E+02 -.250E+01 0.124E+01 -.725E+00 0.291E-05 -.128E-04 -.991E-05
0.892E+02 -.105E+02 -.224E+02 -.957E+02 0.124E+02 0.212E+02 0.682E+01 -.124E+01 0.182E+01 -.195E-04 0.968E-05 0.174E-04
-.261E+02 -.372E+02 -.792E+02 0.303E+02 0.416E+02 0.844E+02 -.474E+01 -.357E+01 -.464E+01 -.104E-04 0.201E-04 0.151E-04
-.584E+01 -.175E+02 0.622E+02 0.331E+01 0.178E+02 -.623E+02 -.104E+01 -.278E+00 0.128E+01 0.314E-04 0.146E-04 -.337E-04
0.213E+02 0.367E+02 -.308E+02 -.326E+02 -.448E+02 0.402E+02 0.448E+01 0.484E+01 -.287E+01 0.312E-04 0.285E-05 0.195E-04
-.230E+02 -.262E+00 -.846E+02 0.231E+02 -.125E+00 0.881E+02 0.312E+00 0.128E+01 -.459E+01 0.255E-06 0.104E-04 -.106E-04
-.810E+02 0.164E+02 -.488E+01 0.814E+02 -.146E+02 0.562E+01 -.174E+01 0.129E+01 0.692E+00 -.823E-05 0.775E-05 -.665E-05
-.355E+02 -.577E+02 0.677E+02 0.369E+02 0.620E+02 -.690E+02 -.220E+01 -.594E+01 0.171E+01 0.176E-04 0.233E-04 -.306E-04
0.168E+02 0.214E+01 -.823E+02 -.170E+02 -.300E+01 0.858E+02 0.947E+00 0.188E+01 -.433E+01 0.971E-05 0.176E-04 0.164E-04
-.682E+01 0.119E+02 0.356E+02 0.133E+02 -.990E+01 -.513E+02 -.817E+00 0.876E+00 0.777E+01 0.361E-04 0.857E-05 0.642E-05
0.251E+02 -.720E+02 -.169E+02 -.260E+02 0.721E+02 0.167E+02 0.545E+00 -.376E+01 0.148E+00 0.982E-05 0.420E-05 0.110E-04
0.838E+01 -.878E+02 0.157E+02 -.895E+01 0.945E+02 -.183E+02 -.159E+00 -.526E+01 0.248E+01 0.207E-05 -.501E-04 0.219E-04
0.322E+01 -.380E+02 -.772E+02 -.283E+01 0.385E+02 0.827E+02 -.235E+00 -.468E+00 -.549E+01 -.244E-05 -.943E-05 -.460E-05
0.634E+02 -.161E+02 -.400E+00 -.695E+02 0.132E+02 -.106E+01 0.494E+01 0.292E+01 0.126E+01 0.251E-04 0.582E-05 0.121E-04
-.367E+02 -.938E+02 0.808E+02 0.383E+02 0.989E+02 -.849E+02 -.180E+01 -.614E+01 0.392E+01 -.183E-05 -.250E-04 -.173E-04
-.467E+02 -.882E+02 -.539E+02 0.472E+02 0.895E+02 0.548E+02 -.782E+00 -.444E+01 -.310E+01 -.193E-04 -.750E-04 -.311E-04
-.508E+02 0.139E+02 0.513E+02 0.514E+02 -.141E+02 -.537E+02 -.712E+00 -.283E+00 0.288E+01 0.210E-04 -.453E-05 -.739E-05
-.742E+02 0.229E+02 -.198E+02 0.771E+02 -.237E+02 0.219E+02 -.271E+01 0.614E+00 -.173E+01 0.133E-04 -.130E-04 -.717E-05
0.372E+02 0.480E+02 0.226E+01 -.398E+02 -.494E+02 -.145E+01 0.263E+01 0.126E+01 -.873E+00 0.446E-05 -.980E-05 -.585E-05
0.621E+01 0.488E+01 0.556E+02 -.653E+01 -.380E+01 -.571E+02 0.612E+00 -.148E+01 0.226E+01 0.114E-04 -.504E-05 -.357E-05
0.329E+02 0.151E+01 -.311E+02 -.361E+02 0.125E+01 0.312E+02 0.273E+01 -.205E+01 0.697E-01 0.152E-04 0.172E-06 -.197E-05
0.159E+02 0.604E+02 -.261E+02 -.168E+02 -.628E+02 0.265E+02 0.103E+01 0.282E+01 -.207E+00 0.198E-04 -.599E-05 -.151E-04
-.333E+02 -.599E+02 -.574E+02 0.353E+02 0.689E+02 0.598E+02 -.158E+01 -.760E+01 -.192E+01 0.402E-05 -.259E-04 -.112E-04
-.765E+02 0.603E+02 -.434E+02 0.817E+02 -.645E+02 0.446E+02 -.541E+01 0.438E+01 -.117E+01 -.989E-05 0.178E-04 -.238E-04
-.722E+02 0.148E+02 0.649E+02 0.771E+02 -.134E+02 -.695E+02 -.514E+01 -.130E+01 0.464E+01 0.477E-05 0.140E-04 0.159E-04
-.370E+02 0.842E+02 -.315E+02 0.388E+02 -.891E+02 0.354E+02 -.197E+01 0.517E+01 -.406E+01 0.334E-05 0.334E-04 -.232E-05
-----------------------------------------------------------------------------------------------
0.404E+02 -.530E+02 -.269E+02 0.426E-13 0.568E-13 -.156E-12 -.405E+02 0.530E+02 0.269E+02 0.556E-03 -.161E-03 -.540E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53551 10.51682 4.97937 0.003666 0.208850 0.320549
8.10862 7.92205 4.23609 0.160427 -0.006282 0.219914
4.19492 9.09925 3.49457 0.107443 -0.074335 -0.054755
18.95127 13.07674 7.24316 1.026806 -7.513432 0.360652
16.11501 11.67721 7.09172 7.063361 3.785212 5.990697
17.75653 15.53217 7.22793 -2.487408 2.402363 1.529053
8.15008 9.76438 4.36809 1.631293 0.646768 0.873985
5.14888 10.69746 3.76635 -0.392147 0.037116 -0.513471
10.94829 10.85985 5.55997 -0.527026 -5.089611 -0.542298
13.78929 9.65185 5.57133 -2.227822 0.268087 6.450623
11.32367 8.42299 7.43910 0.972128 0.448699 -2.155640
18.02204 11.52604 6.54590 -0.850454 1.185666 -2.142744
18.99244 14.67569 6.48747 3.026820 -4.110457 -0.730699
18.95524 8.34054 6.44718 -0.492246 2.594063 -1.304662
17.08283 6.46884 5.43695 -2.736694 -2.048251 -4.071563
16.87518 7.41318 8.33629 -0.524020 -1.792582 -1.237064
8.55086 10.46739 2.92483 -0.242757 0.090430 -0.196390
9.41190 10.09375 5.47372 -0.671281 0.269918 -0.329285
5.87769 11.20026 2.32884 0.461086 -0.526841 0.943596
4.06342 11.91861 4.13142 0.703510 0.120800 -0.246911
18.13786 11.63002 4.75449 0.094951 1.676950 1.968632
18.47361 9.97108 6.73067 0.680030 -1.163221 0.907356
19.06532 14.22765 4.90224 -0.373035 2.013376 -1.349510
20.49101 15.12137 6.80711 2.726739 5.233168 2.532023
12.05495 9.56395 6.20304 -0.038799 0.671533 -0.201123
10.44708 9.27250 8.66294 0.281688 -1.718424 -1.173176
14.34399 11.35774 5.95000 -2.045882 -2.838045 -5.227929
17.55455 7.37701 6.67159 2.041522 2.585682 4.134130
17.92198 7.75635 9.61835 0.419728 -1.298785 -0.124614
18.07403 5.20536 4.83859 0.920914 -0.689066 0.084720
6.18317 9.94433 5.86038 0.011109 0.105566 -0.102696
6.76788 11.54449 5.33709 0.010724 -0.240856 -0.037758
7.78827 10.85374 2.43353 0.199033 -0.108302 0.180416
7.96909 7.47575 5.22505 -0.042061 -0.148143 0.172842
9.06707 7.56496 3.84463 0.148822 -0.025338 -0.053682
7.32560 7.56676 3.57788 -0.434020 -0.211220 -0.341935
3.39747 9.20179 2.73513 0.136042 0.033840 0.132914
3.73857 8.72836 4.42915 0.024665 0.038660 -0.079317
4.89446 8.31990 3.14040 -0.124397 0.044182 0.041347
5.34885 11.67284 1.69297 -0.554579 0.446754 -0.569263
3.23301 11.70132 4.55603 -0.462402 -0.198706 0.254147
11.07077 11.12144 4.17562 0.888243 0.702190 -1.370969
10.85227 11.91247 6.39991 -0.186112 2.631158 1.927283
14.28272 8.21691 6.37007 0.023743 1.825642 -1.110949
13.73096 9.66828 4.28521 0.071334 -0.785105 -5.553088
10.39611 7.43172 6.66870 0.478940 0.588835 0.778341
12.61403 7.74955 7.89673 -0.655823 0.040034 0.268406
9.47807 9.47966 8.42197 0.333630 0.611324 0.707381
11.05677 9.77386 9.28157 -0.580118 0.852147 0.586605
15.57147 11.38691 4.96566 -3.569225 -0.010611 1.251648
15.40922 10.81037 6.74867 -6.779048 -3.244535 6.534980
18.87669 12.78389 8.34762 0.438555 0.896933 -1.042601
19.88723 12.08705 6.74469 -1.282107 3.037703 1.440364
18.47898 12.57640 4.51621 -0.746931 -1.718045 0.391140
15.88426 11.21393 8.12162 0.744828 1.023708 -0.853529
15.76980 11.06951 6.26589 5.700747 2.840231 -7.866856
15.91008 12.90669 7.02772 -0.296146 -3.576761 -0.066290
17.78382 16.49682 6.76938 -0.725171 1.374803 -0.161059
17.82537 15.62152 8.31575 0.159909 0.018197 0.030582
16.86074 15.00047 6.98651 -1.177126 -0.061254 -0.207020
19.29818 15.05952 4.40368 -0.125683 -1.084957 -0.184001
20.60157 16.01101 7.41898 -0.212307 -3.088983 -2.176738
19.33594 8.40079 4.97312 -0.054204 -0.417778 0.491232
20.14525 8.05166 7.25076 0.176631 -0.142228 0.429428
15.80342 5.83643 5.89711 0.072285 -0.074696 -0.061785
16.78100 7.31738 4.17194 0.288913 -0.397220 0.707007
15.75940 8.32685 8.33667 -0.503170 0.716835 0.195137
16.38084 5.98982 8.46537 0.088604 0.340682 0.189849
18.12900 8.69296 9.84558 0.435645 1.382499 0.465290
18.71632 7.12937 9.77777 -0.181355 0.266304 0.122995
18.83046 5.40045 4.17798 -0.222117 0.056935 0.044210
18.37813 4.44004 5.45711 -0.230840 0.290229 -0.218105
-----------------------------------------------------------------------------------
total drift: -0.024381 -0.010696 0.012159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -366.4398197756 eV
energy without entropy= -366.4514155863 energy(sigma->0) = -366.44368505
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.489 0.013 2.174
2 0.675 1.523 0.018 2.216
3 0.671 1.496 0.017 2.184
4 0.691 1.374 0.010 2.076
5 0.679 1.454 0.026 2.159
6 0.687 1.608 0.019 2.314
7 0.666 0.941 0.316 1.923
8 0.671 0.948 0.311 1.930
9 0.695 0.975 0.242 1.912
10 0.694 0.949 0.202 1.845
11 0.673 0.928 0.206 1.808
12 0.660 0.874 0.293 1.827
13 0.703 1.108 0.429 2.240
14 0.677 0.943 0.247 1.866
15 0.686 1.038 0.294 2.018
16 0.685 0.992 0.236 1.913
17 1.244 2.945 0.010 4.199
18 1.235 2.928 0.004 4.167
19 1.240 2.960 0.010 4.211
20 1.243 2.951 0.010 4.205
21 1.256 2.857 0.009 4.121
22 1.232 2.958 0.004 4.193
23 1.254 2.930 0.011 4.196
24 1.258 2.903 0.009 4.170
25 0.974 2.105 0.005 3.084
26 0.953 2.252 0.013 3.218
27 1.078 1.879 0.009 2.966
28 0.983 2.250 0.007 3.240
29 0.967 2.258 0.015 3.240
30 0.969 2.224 0.014 3.206
31 0.158 0.002 0.000 0.161
32 0.157 0.002 0.000 0.159
33 0.147 0.006 0.000 0.153
34 0.163 0.002 0.000 0.165
35 0.162 0.002 0.000 0.164
36 0.166 0.002 0.000 0.168
37 0.160 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.163
40 0.160 0.006 0.000 0.166
41 0.158 0.006 0.000 0.165
42 0.160 0.001 0.000 0.161
43 0.171 0.001 0.000 0.172
44 0.131 0.000 0.000 0.131
45 0.179 0.001 0.000 0.180
46 0.143 0.001 0.000 0.144
47 0.147 0.001 0.000 0.148
48 0.157 0.004 0.000 0.161
49 0.162 0.004 0.000 0.167
50 0.109 0.001 0.000 0.110
51 0.165 0.007 0.000 0.173
52 0.151 0.002 0.000 0.153
53 0.120 0.001 0.000 0.121
54 0.137 0.005 0.000 0.142
55 0.150 0.002 0.000 0.152
56 0.187 0.008 0.000 0.195
57 0.135 0.001 0.000 0.136
58 0.167 0.002 0.000 0.170
59 0.160 0.002 0.000 0.162
60 0.166 0.003 0.000 0.169
61 0.148 0.005 0.000 0.154
62 0.128 0.003 0.000 0.131
63 0.147 0.001 0.000 0.148
64 0.154 0.001 0.000 0.155
65 0.152 0.001 0.000 0.152
66 0.145 0.001 0.000 0.146
67 0.157 0.001 0.000 0.158
68 0.150 0.001 0.000 0.150
69 0.169 0.005 0.000 0.174
70 0.159 0.004 0.000 0.163
71 0.160 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.24 55.15 3.02 91.41
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 659.537
User time (sec): 593.733
System time (sec): 65.803
Elapsed time (sec): 662.913
Maximum memory used (kb): 1290992.
Average memory used (kb): N/A
Minor page faults: 381379
Major page faults: 0
Voluntary context switches: 12075