iterations/neb0_image02_iter2_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:07:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.351 0.555 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.238 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.613 0.616 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.201 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 15 1.75 16 1.76
29 0.624 0.597 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.609 0.634- 72 1.02 71 1.02 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.11
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.197 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 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)
0.351106570 0.555084970 0.421889340
0.363703860 0.446116300 0.568340020
0.455419110 0.539601550 0.411428580
0.590855300 0.327574240 0.309976080
0.526822980 0.369843040 0.463590720
0.514002220 0.227883210 0.268426690
0.332067880 0.522081490 0.532946050
0.406346840 0.597201580 0.417704970
0.226818470 0.505706280 0.555619110
0.171132520 0.422632430 0.678895390
0.222773870 0.356975630 0.523114870
0.586078560 0.361141100 0.426956920
0.574904270 0.238487730 0.292065560
0.652456360 0.481026680 0.460635700
0.643215350 0.589658540 0.598016100
0.613074150 0.615763520 0.408240590
0.335309290 0.582354090 0.608211200
0.279149850 0.500093540 0.525009810
0.407945700 0.641623560 0.512800100
0.406668470 0.648090300 0.329917640
0.614704940 0.312070190 0.494983070
0.608727070 0.436180000 0.431982090
0.590185980 0.199856140 0.386338550
0.604622380 0.201492020 0.212178340
0.207169100 0.426987010 0.587051410
0.223992250 0.369340540 0.409499360
0.123626140 0.470966390 0.671715180
0.636960940 0.562108440 0.487701930
0.624067470 0.596718610 0.298645200
0.696230940 0.609469930 0.634169070
0.350657970 0.514651920 0.371856000
0.326173940 0.592256860 0.399890790
0.359096040 0.614486890 0.595154970
0.360382950 0.405118540 0.519841860
0.351029100 0.428059730 0.632843750
0.399415870 0.457093850 0.576633310
0.487199090 0.567250300 0.410654020
0.453992670 0.509011470 0.350457070
0.456383250 0.505439870 0.468859800
0.433203010 0.670928120 0.523087400
0.435010510 0.656899560 0.301146540
0.221030370 0.551351840 0.633633100
0.201294040 0.532250600 0.477921720
0.158240990 0.350935780 0.687029090
0.194168360 0.446970390 0.760796920
0.268699430 0.335286170 0.548025260
0.189639550 0.303557100 0.543390360
0.250425280 0.393342830 0.381559910
0.195517060 0.380006830 0.375492750
0.123428190 0.518552570 0.695496410
0.100952590 0.465031630 0.621950970
0.571439720 0.359342350 0.264033040
0.626182680 0.332719880 0.290386060
0.613153970 0.264930320 0.477499880
0.507707360 0.402818860 0.419033870
0.525608310 0.391322750 0.531107790
0.510036020 0.320934010 0.465972930
0.504665360 0.174780090 0.263770210
0.504771640 0.252066010 0.205050720
0.493579670 0.250812210 0.321153870
0.592842740 0.151509840 0.384091600
0.591413070 0.197480090 0.153457510
0.674462290 0.452213140 0.541277520
0.684188920 0.480598920 0.383989070
0.615937070 0.651915470 0.604815860
0.627082480 0.536742710 0.660042880
0.563340900 0.614848580 0.416405910
0.630005520 0.684538550 0.426929020
0.607810640 0.557972580 0.269130490
0.655748650 0.600029440 0.274836480
0.717598580 0.572316020 0.652224180
0.713177250 0.648622600 0.607105800
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)
0.35110657 0.55508497 0.42188934
0.36370386 0.44611630 0.56834002
0.45541911 0.53960155 0.41142858
0.59085530 0.32757424 0.30997608
0.52682298 0.36984304 0.46359072
0.51400222 0.22788321 0.26842669
0.33206788 0.52208149 0.53294605
0.40634684 0.59720158 0.41770497
0.22681847 0.50570628 0.55561911
0.17113252 0.42263243 0.67889539
0.22277387 0.35697563 0.52311487
0.58607856 0.36114110 0.42695692
0.57490427 0.23848773 0.29206556
0.65245636 0.48102668 0.46063570
0.64321535 0.58965854 0.59801610
0.61307415 0.61576352 0.40824059
0.33530929 0.58235409 0.60821120
0.27914985 0.50009354 0.52500981
0.40794570 0.64162356 0.51280010
0.40666847 0.64809030 0.32991764
0.61470494 0.31207019 0.49498307
0.60872707 0.43618000 0.43198209
0.59018598 0.19985614 0.38633855
0.60462238 0.20149202 0.21217834
0.20716910 0.42698701 0.58705141
0.22399225 0.36934054 0.40949936
0.12362614 0.47096639 0.67171518
0.63696094 0.56210844 0.48770193
0.62406747 0.59671861 0.29864520
0.69623094 0.60946993 0.63416907
0.35065797 0.51465192 0.37185600
0.32617394 0.59225686 0.39989079
0.35909604 0.61448689 0.59515497
0.36038295 0.40511854 0.51984186
0.35102910 0.42805973 0.63284375
0.39941587 0.45709385 0.57663331
0.48719909 0.56725030 0.41065402
0.45399267 0.50901147 0.35045707
0.45638325 0.50543987 0.46885980
0.43320301 0.67092812 0.52308740
0.43501051 0.65689956 0.30114654
0.22103037 0.55135184 0.63363310
0.20129404 0.53225060 0.47792172
0.15824099 0.35093578 0.68702909
0.19416836 0.44697039 0.76079692
0.26869943 0.33528617 0.54802526
0.18963955 0.30355710 0.54339036
0.25042528 0.39334283 0.38155991
0.19551706 0.38000683 0.37549275
0.12342819 0.51855257 0.69549641
0.10095259 0.46503163 0.62195097
0.57143972 0.35934235 0.26403304
0.62618268 0.33271988 0.29038606
0.61315397 0.26493032 0.47749988
0.50770736 0.40281886 0.41903387
0.52560831 0.39132275 0.53110779
0.51003602 0.32093401 0.46597293
0.50466536 0.17478009 0.26377021
0.50477164 0.25206601 0.20505072
0.49357967 0.25081221 0.32115387
0.59284274 0.15150984 0.38409160
0.59141307 0.19748009 0.15345751
0.67446229 0.45221314 0.54127752
0.68418892 0.48059892 0.38398907
0.61593707 0.65191547 0.60481586
0.62708248 0.53674271 0.66004288
0.56334090 0.61484858 0.41640591
0.63000552 0.68453855 0.42692902
0.60781064 0.55797258 0.26913049
0.65574865 0.60002944 0.27483648
0.71759858 0.57231602 0.65222418
0.71317725 0.64862260 0.60710580
position of ions in cartesian coordinates (Angst):
10.53319710 11.10169940 6.32834010
10.91111580 8.92232600 8.52510030
13.66257330 10.79203100 6.17142870
17.72565900 6.55148480 4.64964120
15.80468940 7.39686080 6.95386080
15.42006660 4.55766420 4.02640035
9.96203640 10.44162980 7.99419075
12.19040520 11.94403160 6.26557455
6.80455410 10.11412560 8.33428665
5.13397560 8.45264860 10.18343085
6.68321610 7.13951260 7.84672305
17.58235680 7.22282200 6.40435380
17.24712810 4.76975460 4.38098340
19.57369080 9.62053360 6.90953550
19.29646050 11.79317080 8.97024150
18.39222450 12.31527040 6.12360885
10.05927870 11.64708180 9.12316800
8.37449550 10.00187080 7.87514715
12.23837100 12.83247120 7.69200150
12.20005410 12.96180600 4.94876460
18.44114820 6.24140380 7.42474605
18.26181210 8.72360000 6.47973135
17.70557940 3.99712280 5.79507825
18.13867140 4.02984040 3.18267510
6.21507300 8.53974020 8.80577115
6.71976750 7.38681080 6.14249040
3.70878420 9.41932780 10.07572770
19.10882820 11.24216880 7.31552895
18.72202410 11.93437220 4.47967800
20.88692820 12.18939860 9.51253605
10.51973910 10.29303840 5.57784000
9.78521820 11.84513720 5.99836185
10.77288120 12.28973780 8.92732455
10.81148850 8.10237080 7.79762790
10.53087300 8.56119460 9.49265625
11.98247610 9.14187700 8.64949965
14.61597270 11.34500600 6.15981030
13.61978010 10.18022940 5.25685605
13.69149750 10.10879740 7.03289700
12.99609030 13.41856240 7.84631100
13.05031530 13.13799120 4.51719810
6.63091110 11.02703680 9.50449650
6.03882120 10.64501200 7.16882580
4.74722970 7.01871560 10.30543635
5.82505080 8.93940780 11.41195380
8.06098290 6.70572340 8.22037890
5.68918650 6.07114200 8.15085540
7.51275840 7.86685660 5.72339865
5.86551180 7.60013660 5.63239125
3.70284570 10.37105140 10.43244615
3.02857770 9.30063260 9.32926455
17.14319160 7.18684700 3.96049560
18.78548040 6.65439760 4.35579090
18.39461910 5.29860640 7.16249820
15.23122080 8.05637720 6.28550805
15.76824930 7.82645500 7.96661685
15.30108060 6.41868020 6.98959395
15.13996080 3.49560180 3.95655315
15.14314920 5.04132020 3.07576080
14.80739010 5.01624420 4.81730805
17.78528220 3.03019680 5.76137400
17.74239210 3.94960180 2.30186265
20.23386870 9.04426280 8.11916280
20.52566760 9.61197840 5.75983605
18.47811210 13.03830940 9.07223790
18.81247440 10.73485420 9.90064320
16.90022700 12.29697160 6.24608865
18.90016560 13.69077100 6.40393530
18.23431920 11.15945160 4.03695735
19.67245950 12.00058880 4.12254720
21.52795740 11.44632040 9.78336270
21.39531750 12.97245200 9.10658700
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2397
Maximum index for augmentation-charges 4248 (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 : 306
total energy-change (2. order) : 0.1617834E+04 (-0.4227155E+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 = 14450.83756360
-Hartree energ DENC = -19969.45603843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63251414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02949273
eigenvalues EBANDS = -933.00031272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.83418604 eV
energy without entropy = 1617.86367877 energy(sigma->0) = 1617.84401695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321037E+04 (-0.1243751E+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 = 14450.83756360
-Hartree energ DENC = -19969.45603843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63251414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04622891
eigenvalues EBANDS = -2254.11312303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.79709738 eV
energy without entropy = 296.75086846 energy(sigma->0) = 296.78168774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547751E+03 (-0.6510490E+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 = 14450.83756360
-Hartree energ DENC = -19969.45603843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63251414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02059409
eigenvalues EBANDS = -2908.86255410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.97796852 eV
energy without entropy = -357.99856261 energy(sigma->0) = -357.98483322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7549826E+02 (-0.7518455E+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 = 14450.83756360
-Hartree energ DENC = -19969.45603843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63251414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03024465
eigenvalues EBANDS = -2984.37046138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47622524 eV
energy without entropy = -433.50646988 energy(sigma->0) = -433.48630679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712167E+01 (-0.1709467E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2933924 magnetization
Broyden mixing:
rms(total) = 0.42651E+01 rms(broyden)= 0.42625E+01
rms(prec ) = 0.44254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -19969.45603843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63251414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046995
eigenvalues EBANDS = -2986.08285326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18839181 eV
energy without entropy = -435.21886177 energy(sigma->0) = -435.19854847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606282E+02 (-0.1503420E+02)
number of electron 183.9999976 magnetization
augmentation part 6.3960227 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20396.18793834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97760388
PAW double counting = 10126.34037278 -9980.85589007
entropy T*S EENTRO = 0.03887931
eigenvalues EBANDS = -2533.51787175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12557499 eV
energy without entropy = -389.16445431 energy(sigma->0) = -389.13853476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3515643E+01 (-0.1246039E+01)
number of electron 183.9999975 magnetization
augmentation part 6.1011171 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20536.14241333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.19802437
PAW double counting = 15031.67401248 -14886.90914040
entropy T*S EENTRO = 0.03904933
eigenvalues EBANDS = -2397.54873383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60993218 eV
energy without entropy = -385.64898151 energy(sigma->0) = -385.62294863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1443068E+01 (-0.2323486E+00)
number of electron 183.9999974 magnetization
augmentation part 6.1975880 magnetization
Broyden mixing:
rms(total) = 0.42723E+00 rms(broyden)= 0.42717E+00
rms(prec ) = 0.44625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.2702 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20607.44808108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20436179
PAW double counting = 17256.38214490 -17111.82623909
entropy T*S EENTRO = 0.02050047
eigenvalues EBANDS = -2328.57882000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16686382 eV
energy without entropy = -384.18736429 energy(sigma->0) = -384.17369731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5825050E+00 (-0.7431218E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1672707 magnetization
Broyden mixing:
rms(total) = 0.10625E+00 rms(broyden)= 0.10609E+00
rms(prec ) = 0.12490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.3136 1.0132 0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20687.70416282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39892973
PAW double counting = 18923.28246062 -18779.02738982
entropy T*S EENTRO = 0.03826121
eigenvalues EBANDS = -2251.65172698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58435886 eV
energy without entropy = -383.62262007 energy(sigma->0) = -383.59711260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5410597E-01 (-0.1383070E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1558710 magnetization
Broyden mixing:
rms(total) = 0.78459E-01 rms(broyden)= 0.78342E-01
rms(prec ) = 0.94732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
2.2612 1.3475 1.0083 1.0083 0.6692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20705.62471890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93793888
PAW double counting = 19011.35157659 -18867.06599546
entropy T*S EENTRO = 0.03853584
eigenvalues EBANDS = -2234.24685905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53025290 eV
energy without entropy = -383.56878874 energy(sigma->0) = -383.54309818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1968262E-01 (-0.9043308E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1538292 magnetization
Broyden mixing:
rms(total) = 0.58689E-01 rms(broyden)= 0.58589E-01
rms(prec ) = 0.73940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.0823 2.0823 1.1108 1.1108 0.8501 0.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20717.39011133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15359849
PAW double counting = 18995.10877838 -18850.76598958
entropy T*S EENTRO = 0.03914913
eigenvalues EBANDS = -2222.73526457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51057028 eV
energy without entropy = -383.54971941 energy(sigma->0) = -383.52361999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2225122E-01 (-0.3338634E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1552803 magnetization
Broyden mixing:
rms(total) = 0.32858E-01 rms(broyden)= 0.32792E-01
rms(prec ) = 0.47017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
2.5209 2.5209 1.0593 1.0593 0.9719 0.9719 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20734.66429162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46845682
PAW double counting = 18979.14453270 -18834.73501194
entropy T*S EENTRO = 0.03789167
eigenvalues EBANDS = -2205.81916588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48831906 eV
energy without entropy = -383.52621073 energy(sigma->0) = -383.50094961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4449682E-02 (-0.6598305E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1517129 magnetization
Broyden mixing:
rms(total) = 0.36811E-01 rms(broyden)= 0.36680E-01
rms(prec ) = 0.45334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
2.6400 2.6400 1.0809 1.0809 1.0093 0.6802 0.6802 0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20752.88172239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81628494
PAW double counting = 18968.07048180 -18823.62530460
entropy T*S EENTRO = 0.04003220
eigenvalues EBANDS = -2187.98291052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48386938 eV
energy without entropy = -383.52390158 energy(sigma->0) = -383.49721344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2650279E-02 (-0.1149076E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1496720 magnetization
Broyden mixing:
rms(total) = 0.16221E-01 rms(broyden)= 0.16186E-01
rms(prec ) = 0.24893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
3.1726 2.5131 1.1288 1.1288 1.0447 1.0447 0.6936 0.6936 0.4654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20758.99174048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90937831
PAW double counting = 18963.49637052 -18819.04088384
entropy T*S EENTRO = 0.03875918
eigenvalues EBANDS = -2181.97237198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48121910 eV
energy without entropy = -383.51997828 energy(sigma->0) = -383.49413883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9822059E-02 (-0.6065684E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1491109 magnetization
Broyden mixing:
rms(total) = 0.21552E-01 rms(broyden)= 0.21466E-01
rms(prec ) = 0.26623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
3.5801 2.5260 1.5789 1.2855 1.0453 1.0453 0.9142 0.6321 0.6321 0.4677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20768.88107531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01847012
PAW double counting = 18942.98858492 -18798.51873178
entropy T*S EENTRO = 0.03759448
eigenvalues EBANDS = -2172.21515277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49104116 eV
energy without entropy = -383.52863563 energy(sigma->0) = -383.50357265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1279895E-01 (-0.4069983E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1484718 magnetization
Broyden mixing:
rms(total) = 0.16329E-01 rms(broyden)= 0.16200E-01
rms(prec ) = 0.19808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
4.2141 2.4942 2.0706 1.1698 1.0460 1.0460 1.0344 0.7115 0.6039 0.6039
0.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20776.68031590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07865156
PAW double counting = 18927.43648004 -18782.96443647
entropy T*S EENTRO = 0.03980220
eigenvalues EBANDS = -2164.49329073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50384011 eV
energy without entropy = -383.54364230 energy(sigma->0) = -383.51710751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8059833E-02 (-0.2199482E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1482477 magnetization
Broyden mixing:
rms(total) = 0.61740E-02 rms(broyden)= 0.61036E-02
rms(prec ) = 0.85489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
4.9238 2.5047 2.5047 1.0964 1.0964 1.0966 1.0966 0.9366 0.7876 0.4716
0.5877 0.5877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20781.31861550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10789547
PAW double counting = 18922.88261942 -18778.40790098
entropy T*S EENTRO = 0.03833340
eigenvalues EBANDS = -2159.89350095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51189994 eV
energy without entropy = -383.55023334 energy(sigma->0) = -383.52467774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9815272E-02 (-0.1055174E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1482639 magnetization
Broyden mixing:
rms(total) = 0.85915E-02 rms(broyden)= 0.85710E-02
rms(prec ) = 0.10203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
5.8474 2.7325 2.4734 1.2773 1.2773 1.1961 1.0299 1.0299 0.7807 0.7807
0.4721 0.6018 0.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20784.62839617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12080111
PAW double counting = 18925.85610940 -18781.38206627
entropy T*S EENTRO = 0.03905714
eigenvalues EBANDS = -2156.60648962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52171521 eV
energy without entropy = -383.56077235 energy(sigma->0) = -383.53473426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8332361E-02 (-0.5952341E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1483050 magnetization
Broyden mixing:
rms(total) = 0.71512E-02 rms(broyden)= 0.70845E-02
rms(prec ) = 0.82140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
6.3422 2.9456 2.3472 1.8203 1.2846 1.2846 1.1009 1.1009 0.8738 0.8738
0.6079 0.6079 0.4726 0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20786.38699277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11206242
PAW double counting = 18928.51708245 -18784.04034448
entropy T*S EENTRO = 0.03810406
eigenvalues EBANDS = -2154.84922844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53004757 eV
energy without entropy = -383.56815163 energy(sigma->0) = -383.54274893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6009197E-02 (-0.3984956E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1483800 magnetization
Broyden mixing:
rms(total) = 0.20700E-02 rms(broyden)= 0.20567E-02
rms(prec ) = 0.26355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
7.1516 3.5542 2.3927 2.3927 1.1376 1.1376 1.1610 1.1610 1.0032 1.0032
0.6075 0.6075 0.7973 0.4726 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.09238914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10337161
PAW double counting = 18932.20086352 -18787.72321912
entropy T*S EENTRO = 0.03846843
eigenvalues EBANDS = -2154.14242127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53605677 eV
energy without entropy = -383.57452520 energy(sigma->0) = -383.54887958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4125198E-02 (-0.3312531E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1480710 magnetization
Broyden mixing:
rms(total) = 0.23190E-02 rms(broyden)= 0.23018E-02
rms(prec ) = 0.26517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6846
7.4544 3.8654 2.4020 2.4020 1.2504 1.2504 1.1125 1.1125 1.0739 1.0739
0.6084 0.6084 0.8771 0.4725 0.7439 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.57991922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09884943
PAW double counting = 18935.59312879 -18791.11585752
entropy T*S EENTRO = 0.03866016
eigenvalues EBANDS = -2153.65431280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54018197 eV
energy without entropy = -383.57884213 energy(sigma->0) = -383.55306869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1154456E-02 (-0.5279766E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1480432 magnetization
Broyden mixing:
rms(total) = 0.10941E-02 rms(broyden)= 0.10927E-02
rms(prec ) = 0.13142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
7.8733 4.2799 2.4788 2.4788 1.4997 1.2477 1.2477 1.1303 1.1303 1.0329
1.0329 0.9238 0.6081 0.6081 0.4725 0.7340 0.6502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.64399633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09632558
PAW double counting = 18935.43532637 -18790.95821341
entropy T*S EENTRO = 0.03854894
eigenvalues EBANDS = -2153.58859676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54133642 eV
energy without entropy = -383.57988536 energy(sigma->0) = -383.55418607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1124539E-02 (-0.5685962E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1481228 magnetization
Broyden mixing:
rms(total) = 0.73854E-03 rms(broyden)= 0.73088E-03
rms(prec ) = 0.87238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
8.1582 4.7139 2.6182 2.6182 2.0130 1.0891 1.0891 1.2005 1.2005 1.0220
1.0220 0.9372 0.9372 0.6080 0.6080 0.4725 0.7382 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.67819752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09390769
PAW double counting = 18934.58275616 -18790.10557565
entropy T*S EENTRO = 0.03847885
eigenvalues EBANDS = -2153.55309968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54246096 eV
energy without entropy = -383.58093981 energy(sigma->0) = -383.55528725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4280318E-03 (-0.1286482E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1480888 magnetization
Broyden mixing:
rms(total) = 0.30700E-03 rms(broyden)= 0.30529E-03
rms(prec ) = 0.40129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
8.5447 5.1732 2.9710 2.5654 2.0544 1.3842 1.1434 1.1434 1.1744 1.1744
1.0656 1.0656 0.6080 0.6080 0.9265 0.9265 0.4725 0.7453 0.6435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.70700381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09405800
PAW double counting = 18933.99515610 -18789.51815800
entropy T*S EENTRO = 0.03852686
eigenvalues EBANDS = -2153.52473735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54288899 eV
energy without entropy = -383.58141586 energy(sigma->0) = -383.55573128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2569593E-03 (-0.1541254E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1480551 magnetization
Broyden mixing:
rms(total) = 0.29308E-03 rms(broyden)= 0.29278E-03
rms(prec ) = 0.33974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
8.5925 5.3711 3.0376 2.5081 2.1236 1.4940 1.0849 1.0849 1.0323 1.0323
1.1459 1.1459 1.1380 0.6080 0.6080 0.4725 0.9287 0.7830 0.7676 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.72460410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09407055
PAW double counting = 18933.69160459 -18789.21459338
entropy T*S EENTRO = 0.03852534
eigenvalues EBANDS = -2153.50741814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54314595 eV
energy without entropy = -383.58167129 energy(sigma->0) = -383.55598773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6853214E-04 (-0.1660245E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1480584 magnetization
Broyden mixing:
rms(total) = 0.21432E-03 rms(broyden)= 0.21376E-03
rms(prec ) = 0.25601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
8.6706 5.5144 3.1660 2.4859 2.2786 1.7101 1.2414 1.2414 1.3229 0.6080
0.6080 1.0676 1.0676 1.0652 1.0652 0.4725 0.9324 0.9324 0.9267 0.7352
0.6446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.72281938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09389664
PAW double counting = 18933.67536575 -18789.19837091
entropy T*S EENTRO = 0.03850942
eigenvalues EBANDS = -2153.50906519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54321449 eV
energy without entropy = -383.58172391 energy(sigma->0) = -383.55605096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7568267E-04 (-0.4507492E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1481165 magnetization
Broyden mixing:
rms(total) = 0.41513E-03 rms(broyden)= 0.41466E-03
rms(prec ) = 0.45576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8106
8.7430 5.8056 3.5178 2.5211 2.5211 1.9923 1.0627 1.0627 1.2798 1.0654
1.0654 0.6080 0.6080 0.4725 1.0515 1.0515 1.0451 1.0451 1.0057 0.9213
0.7443 0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.72082141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09362740
PAW double counting = 18933.56972517 -18789.09269919
entropy T*S EENTRO = 0.03849428
eigenvalues EBANDS = -2153.51088560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54329017 eV
energy without entropy = -383.58178444 energy(sigma->0) = -383.55612159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3098512E-04 (-0.1164517E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1480963 magnetization
Broyden mixing:
rms(total) = 0.16396E-03 rms(broyden)= 0.16303E-03
rms(prec ) = 0.17704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
8.7799 6.0623 3.8661 2.5903 2.5903 1.9797 1.0847 1.0847 1.0969 1.0969
1.2708 1.2708 0.6080 0.6080 1.0830 1.0830 1.0493 1.0493 0.4725 0.8738
0.8738 0.7428 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.72920207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09399578
PAW double counting = 18933.68903589 -18789.21206729
entropy T*S EENTRO = 0.03851251
eigenvalues EBANDS = -2153.50286515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54332115 eV
energy without entropy = -383.58183366 energy(sigma->0) = -383.55615866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1574342E-04 (-0.1218154E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1480608 magnetization
Broyden mixing:
rms(total) = 0.54427E-04 rms(broyden)= 0.53623E-04
rms(prec ) = 0.66930E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
8.8836 6.2499 4.2190 2.6331 2.6331 1.8682 1.6932 1.0463 1.0463 1.4083
1.1099 1.1099 1.1331 1.1331 1.0214 1.0214 0.6080 0.6080 0.4725 0.9035
0.9035 0.8760 0.7420 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.72962517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09399804
PAW double counting = 18933.68973144 -18789.21275819
entropy T*S EENTRO = 0.03851646
eigenvalues EBANDS = -2153.50246868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54333690 eV
energy without entropy = -383.58185336 energy(sigma->0) = -383.55617572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1169228E-04 (-0.3603079E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1480684 magnetization
Broyden mixing:
rms(total) = 0.98168E-04 rms(broyden)= 0.97889E-04
rms(prec ) = 0.11149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
8.9623 6.5594 4.5932 2.9128 2.3846 2.3846 1.8431 1.0628 1.0628 1.1263
1.1263 1.2691 1.2691 0.6080 0.6080 1.1116 1.1116 0.4725 0.9954 0.9954
0.6436 0.7460 0.8863 0.8782 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.72783340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09386240
PAW double counting = 18933.70718488 -18789.23015405
entropy T*S EENTRO = 0.03852152
eigenvalues EBANDS = -2153.50419913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54334859 eV
energy without entropy = -383.58187011 energy(sigma->0) = -383.55618910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7569826E-05 (-0.2149570E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1480684 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.83756360
-Hartree energ DENC = -20787.72615812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09383011
PAW double counting = 18933.73070590 -18789.25365030
entropy T*S EENTRO = 0.03851734
eigenvalues EBANDS = -2153.50587028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54335616 eV
energy without entropy = -383.58187350 energy(sigma->0) = -383.55619527
--------------------------------------------------------------------------------------------------------
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 -57.6035 2 -57.5227 3 -57.9230 4 -57.7109 5 -57.6364
6 -58.0411 7 -93.1679 8 -93.4779 9 -93.2675 10 -92.9799
11 -92.9338 12 -93.2523 13 -93.6088 14 -93.2967 15 -93.0280
16 -93.1791 17 -79.4750 18 -79.9000 19 -80.4114 20 -80.1686
21 -79.5683 22 -79.9340 23 -80.5250 24 -80.2992 25 -72.1391
26 -72.3238 27 -72.4661 28 -72.1581 29 -72.6863 30 -72.3646
31 -41.7071 32 -41.6263 33 -43.5326 34 -41.3340 35 -41.2800
36 -41.3671 37 -41.7176 38 -41.7412 39 -41.6894 40 -44.7646
41 -44.5935 42 -40.0262 43 -39.9263 44 -39.9867 45 -39.9796
46 -39.8913 47 -39.9682 48 -43.0385 49 -43.0528 50 -43.1657
51 -43.1804 52 -41.8375 53 -41.7413 54 -43.6434 55 -41.4644
56 -41.4035 57 -41.4777 58 -41.8248 59 -41.8747 60 -41.8083
61 -44.8340 62 -44.7335 63 -40.0591 64 -40.0268 65 -40.0964
66 -40.0738 67 -40.1201 68 -40.1584 69 -43.3825 70 -43.3599
71 -43.0837 72 -43.0987
E-fermi : -5.3148 XC(G=0): -1.0427 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0836 2.00000
2 -24.9242 2.00000
3 -24.5181 2.00000
4 -24.4200 2.00000
5 -24.2702 2.00000
6 -24.1992 2.00000
7 -23.7421 2.00000
8 -23.6765 2.00000
9 -20.8702 2.00000
10 -20.6526 2.00000
11 -20.5221 2.00000
12 -20.4678 2.00000
13 -19.7997 2.00000
14 -19.7005 2.00000
15 -17.3351 2.00000
16 -17.2212 2.00000
17 -16.8403 2.00000
18 -16.7368 2.00000
19 -16.4427 2.00000
20 -16.3474 2.00000
21 -13.7547 2.00000
22 -13.7253 2.00000
23 -13.4721 2.00000
24 -13.3315 2.00000
25 -13.0226 2.00000
26 -12.9443 2.00000
27 -12.5515 2.00000
28 -12.4199 2.00000
29 -12.4144 2.00000
30 -12.3174 2.00000
31 -11.8341 2.00000
32 -11.7642 2.00000
33 -11.7430 2.00000
34 -11.5824 2.00000
35 -11.4994 2.00000
36 -11.4462 2.00000
37 -10.7296 2.00000
38 -10.6164 2.00000
39 -10.3277 2.00000
40 -10.2226 2.00000
41 -10.0440 2.00000
42 -9.9853 2.00000
43 -9.8917 2.00000
44 -9.8083 2.00000
45 -9.7983 2.00000
46 -9.7702 2.00000
47 -9.7081 2.00000
48 -9.6275 2.00000
49 -9.5705 2.00000
50 -9.5064 2.00000
51 -9.3687 2.00000
52 -9.3309 2.00000
53 -9.2890 2.00000
54 -9.1792 2.00000
55 -9.1644 2.00000
56 -9.1024 2.00000
57 -8.8502 2.00000
58 -8.7954 2.00000
59 -8.7566 2.00000
60 -8.7124 2.00000
61 -8.6410 2.00000
62 -8.4737 2.00000
63 -8.3226 2.00000
64 -8.2414 2.00000
65 -8.2272 2.00000
66 -8.1383 2.00000
67 -8.0319 2.00000
68 -8.0257 2.00000
69 -7.8669 2.00000
70 -7.7916 2.00000
71 -7.7465 2.00000
72 -7.5438 2.00000
73 -7.4919 2.00000
74 -7.4050 2.00000
75 -7.3260 2.00000
76 -7.2323 2.00000
77 -7.2054 2.00000
78 -7.1309 2.00000
79 -7.0858 2.00000
80 -7.0038 2.00000
81 -6.8840 2.00000
82 -6.8511 2.00000
83 -6.7203 2.00000
84 -6.6776 2.00000
85 -6.2728 2.00000
86 -6.2326 2.00000
87 -6.0549 2.00000
88 -6.0257 2.00001
89 -5.8589 2.00082
90 -5.5422 2.06825
91 -5.4977 2.02759
92 -5.4502 1.90334
93 -0.9432 -0.00000
94 -0.7441 -0.00000
95 -0.5486 -0.00000
96 -0.4541 -0.00000
97 -0.2907 -0.00000
98 -0.2714 -0.00000
99 -0.1207 -0.00000
100 -0.0575 -0.00000
101 0.0274 0.00000
102 0.1896 0.00000
103 0.2147 0.00000
104 0.2410 0.00000
105 0.2901 0.00000
106 0.3451 0.00000
107 0.3988 0.00000
108 0.4318 0.00000
109 0.4652 0.00000
110 0.4730 0.00000
111 0.5266 0.00000
112 0.5841 0.00000
113 0.6059 0.00000
114 0.6558 0.00000
115 0.7095 0.00000
116 0.7140 0.00000
117 0.7420 0.00000
118 0.7720 0.00000
119 0.8078 0.00000
120 0.8304 0.00000
121 0.8473 0.00000
122 0.8755 0.00000
123 0.9171 0.00000
124 0.9246 0.00000
125 0.9931 0.00000
126 1.0118 0.00000
127 1.0638 0.00000
128 1.0706 0.00000
129 1.0908 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.193 -0.114 0.002 -0.030 -0.017
-3.078 1.330 -0.011 0.155 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.009 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3019.56887 5442.62072 5988.63548 976.07224 1040.22065 -851.54496
Hartree 5106.44471 7464.93405 8216.34311 744.65230 877.44233 -810.70941
E(xc) -724.00812 -723.55565 -724.03601 0.72108 0.39984 0.01206
Local -10106.95554-14869.68409-16209.57557 -1678.18499 -1904.75923 1674.78774
n-local -63.58858 -63.56083 -66.30474 0.23466 0.55606 1.05194
augment 10.06877 9.30623 11.92312 -2.13556 -0.59458 -0.49492
Kinetic 2734.13428 2716.02959 2758.84889 -41.28227 -13.01312 -13.07452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5728791 -11.1472386 -11.4029687 0.0774595 0.2519372 0.0279319
in kB -2.0602005 -1.9844281 -2.0299531 0.0137893 0.0448498 0.0049724
external PRESSURE = -2.0248606 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
-----------------------------------------------------------------------------------------------
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0.165E+02 0.296E+02 0.111E+03 -.197E+02 -.304E+02 -.118E+03 0.318E+01 0.810E+00 0.763E+01 -.228E-04 0.725E-06 -.139E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.230E+02 0.422E+02 -.136E+01 0.126E+01 -.248E+01 -.437E-05 -.639E-04 -.108E-04
-.684E+02 0.228E+01 0.333E+02 0.704E+02 -.230E+01 -.357E+02 -.197E+01 0.236E-01 0.236E+01 0.826E-05 -.244E-04 -.242E-04
0.116E+02 -.505E+02 -.263E+02 -.133E+02 0.531E+02 0.265E+02 0.167E+01 -.256E+01 -.276E+00 -.978E-04 0.322E-04 -.123E-04
0.225E+01 0.147E+02 -.516E+02 -.328E+01 -.169E+02 0.536E+02 0.101E+01 0.219E+01 -.196E+01 -.869E-04 -.537E-04 0.169E-04
0.259E+02 -.314E+02 0.107E+01 -.288E+02 0.314E+02 -.824E+00 0.299E+01 0.263E-01 -.262E+00 -.489E-04 0.702E-05 -.134E-04
-.227E+02 -.636E+02 0.498E+00 0.237E+02 0.665E+02 0.383E-01 -.102E+01 -.285E+01 -.570E+00 -.286E-04 0.211E-04 -.249E-04
0.201E+02 0.344E+02 0.650E+02 -.237E+02 -.398E+02 -.682E+02 0.351E+01 0.542E+01 0.319E+01 -.279E-04 -.267E-05 -.222E-04
-.888E+02 -.239E+02 0.528E+02 0.956E+02 0.244E+02 -.554E+02 -.670E+01 -.555E+00 0.258E+01 -.116E-04 -.118E-05 -.176E-04
-.776E+02 0.419E+02 -.380E+02 0.821E+02 -.471E+02 0.400E+02 -.449E+01 0.521E+01 -.202E+01 0.157E-03 -.188E-03 0.407E-04
-.667E+02 -.725E+02 0.136E+02 0.702E+02 0.781E+02 -.164E+02 -.356E+01 -.557E+01 0.276E+01 0.122E-03 0.177E-03 -.117E-03
-----------------------------------------------------------------------------------------------
-.433E+02 0.223E+02 0.918E+02 -.284E-12 -.142E-12 -.462E-13 0.433E+02 -.223E+02 -.918E+02 -.300E-02 -.127E-02 0.271E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53320 11.10170 6.32834 0.010336 0.007683 -0.001902
10.91112 8.92233 8.52510 0.006467 -0.005754 0.002434
13.66257 10.79203 6.17143 0.009484 0.001267 -0.001327
17.72566 6.55148 4.64964 0.003157 0.009352 0.006259
15.80469 7.39686 6.95386 0.008280 0.007342 0.004417
15.42007 4.55766 4.02640 0.005938 0.000902 -0.001939
9.96204 10.44163 7.99419 -0.051940 -0.009766 0.008062
12.19041 11.94403 6.26557 -0.029824 0.000986 0.007984
6.80455 10.11413 8.33429 -0.027606 -0.031290 0.011128
5.13398 8.45265 10.18343 -0.001122 0.023336 -0.009318
6.68322 7.13951 7.84672 -0.003881 0.012224 -0.023726
17.58236 7.22282 6.40435 -0.009471 -0.040831 0.000262
17.24713 4.76975 4.38098 -0.000013 0.007408 -0.010292
19.57369 9.62053 6.90954 0.011215 -0.021396 0.036720
19.29646 11.79317 8.97024 0.196892 0.073398 0.096013
18.39222 12.31527 6.12361 -0.066661 0.012062 0.243828
10.05928 11.64708 9.12317 0.010992 -0.002583 -0.001232
8.37450 10.00187 7.87515 0.030947 0.002545 -0.005736
12.23837 12.83247 7.69200 0.007931 0.001272 -0.005535
12.20005 12.96181 4.94876 0.002276 0.006038 -0.001238
18.44115 6.24140 7.42475 -0.001419 -0.000136 -0.000750
18.26181 8.72360 6.47973 0.008616 0.016791 -0.006231
17.70558 3.99712 5.79508 -0.002633 -0.003196 -0.000016
18.13867 4.02984 3.18268 0.004159 0.012436 0.005581
6.21507 8.53974 8.80577 0.005706 0.005488 -0.000073
6.71977 7.38681 6.14249 0.000604 -0.011584 0.000315
3.70878 9.41933 10.07573 -0.001689 -0.002387 0.009465
19.10883 11.24217 7.31553 -0.051488 -0.007032 -0.152689
18.72202 11.93437 4.47968 0.051810 -0.044584 -0.055346
20.88693 12.18940 9.51254 -0.076106 -0.010036 0.003337
10.51974 10.29304 5.57784 -0.001054 -0.000047 0.001379
9.78522 11.84514 5.99836 0.001316 -0.005909 0.001323
10.77288 12.28974 8.92732 -0.000547 0.000943 0.001123
10.81149 8.10237 7.79763 -0.002194 -0.000888 0.001520
10.53087 8.56119 9.49266 -0.000683 -0.001147 0.000209
11.98248 9.14188 8.64950 0.001368 -0.000958 0.000582
14.61597 11.34501 6.15981 -0.000513 0.000378 0.001439
13.61978 10.18023 5.25686 -0.000771 0.000553 0.000122
13.69150 10.10880 7.03290 -0.000167 -0.001139 0.002686
12.99609 13.41856 7.84631 -0.006246 0.001901 0.000262
13.05032 13.13799 4.51720 -0.000151 0.000041 -0.002927
6.63091 11.02704 9.50450 0.003310 0.003528 -0.002960
6.03882 10.64501 7.16883 0.003268 0.005334 -0.004987
4.74723 7.01872 10.30544 0.003248 -0.003145 0.003238
5.82505 8.93941 11.41195 0.002003 0.003639 0.003344
8.06098 6.70572 8.22038 0.001536 -0.002350 -0.002919
5.68919 6.07114 8.15086 0.000577 -0.000354 0.001851
7.51276 7.86686 5.72340 -0.002918 0.000049 0.000209
5.86551 7.60014 5.63239 0.001052 0.001815 0.002783
3.70285 10.37105 10.43245 0.003527 0.000686 -0.001224
3.02858 9.30063 9.32926 0.001176 -0.001091 0.000316
17.14319 7.18685 3.96050 -0.001707 0.001238 -0.003517
18.78548 6.65440 4.35579 0.001816 -0.001094 -0.000133
18.39462 5.29861 7.16250 0.001258 0.004454 -0.001547
15.23122 8.05638 6.28551 -0.003613 0.003191 -0.003406
15.76825 7.82646 7.96662 -0.002019 -0.001153 -0.001400
15.30108 6.41868 6.98959 0.000158 0.001267 -0.003753
15.13996 3.49560 3.95655 0.003334 -0.003619 0.002473
15.14315 5.04132 3.07576 -0.002502 -0.004554 0.004915
14.80739 5.01624 4.81731 0.002178 -0.006463 0.001938
17.78528 3.03020 5.76137 0.008743 0.001456 -0.001470
17.74239 3.94960 2.30186 -0.000660 0.001497 -0.004061
20.23387 9.04426 8.11916 -0.001869 0.003760 -0.008722
20.52567 9.61198 5.75984 -0.007812 0.005614 -0.005718
18.47811 13.03831 9.07224 -0.018759 -0.004667 -0.014325
18.81247 10.73485 9.90064 -0.016300 -0.010119 -0.022575
16.90023 12.29697 6.24609 0.011271 0.007874 -0.019603
18.90017 13.69077 6.40394 0.006511 -0.000175 -0.033209
18.23432 11.15945 4.03696 -0.026674 -0.010385 -0.027439
19.67246 12.00059 4.12255 0.022111 0.002697 -0.020485
21.52796 11.44632 9.78336 -0.020221 0.021460 -0.013981
21.39532 12.97245 9.10659 -0.013336 -0.024078 0.010196
-----------------------------------------------------------------------------------
total drift: -0.000881 -0.016164 0.019918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5433561591 eV
energy without entropy= -383.5818734968 energy(sigma->0) = -383.55619527
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 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 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 298.573
User time (sec): 294.262
System time (sec): 4.311
Elapsed time (sec): 298.940
Maximum memory used (kb): 2894896.
Average memory used (kb): N/A
Minor page faults: 245984
Major page faults: 0
Voluntary context switches: 4815