iterations/neb0_image02_iter17_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 01:27:38
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 1.10 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 0.239 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 0.202 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- 49 1.02 48 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 0.596 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.610 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 1.10
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 0.198 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)
0.351092790 0.555075890 0.421933270
0.363696710 0.446092010 0.568358990
0.455417790 0.539618070 0.411439650
0.590859000 0.327607130 0.309979790
0.526828330 0.369868920 0.463589190
0.514022030 0.227862880 0.268428840
0.332026140 0.522046600 0.532974390
0.406324550 0.597216550 0.417713800
0.226785890 0.505666350 0.555604890
0.171137640 0.422668790 0.678917870
0.222774710 0.356954670 0.523020520
0.586076890 0.361094090 0.426977250
0.574912590 0.238535120 0.292035140
0.652452730 0.480988610 0.460661590
0.643296190 0.589696240 0.598024490
0.613041260 0.615729170 0.408457930
0.335331000 0.582298660 0.608232170
0.279114810 0.500035410 0.524986730
0.407938320 0.641632100 0.512792530
0.406652840 0.648134570 0.329950470
0.614703430 0.312024680 0.495019240
0.608738460 0.436123050 0.431984180
0.590160270 0.199858570 0.386306400
0.604655150 0.201611620 0.212130520
0.207167220 0.426952890 0.587041770
0.223984410 0.369272150 0.409405770
0.123604400 0.470965310 0.671777930
0.636967560 0.562076160 0.487719500
0.624100050 0.596496350 0.299005280
0.696281480 0.609587320 0.634414630
0.350659340 0.514654040 0.371880630
0.326161310 0.592226340 0.399886530
0.359104290 0.614482810 0.595132530
0.360375140 0.405093880 0.519863670
0.351033320 0.428029100 0.632867610
0.399408270 0.457090890 0.576631060
0.487196440 0.567262220 0.410671030
0.453994750 0.509025560 0.350472220
0.456384920 0.505447170 0.468867730
0.433185890 0.670969710 0.523078190
0.435010110 0.656882600 0.301122970
0.221040880 0.551349950 0.633590420
0.201305990 0.532269280 0.477884100
0.158268810 0.350973460 0.687069010
0.194191430 0.447025870 0.760797870
0.268694580 0.335289060 0.547976830
0.189642460 0.303570450 0.543385980
0.250420140 0.393340530 0.381526250
0.195503750 0.380029180 0.375483810
0.123443000 0.518587050 0.695483260
0.100956870 0.465028390 0.621968560
0.571441030 0.359370890 0.264023620
0.626189950 0.332730100 0.290396730
0.613167220 0.264922770 0.477480190
0.507711270 0.402842990 0.419016120
0.525599790 0.391326710 0.531109510
0.510032450 0.320964840 0.465929130
0.504703710 0.174750300 0.263804290
0.504744470 0.252033760 0.205082050
0.493600730 0.250749300 0.321190550
0.592907710 0.151531890 0.384045290
0.591424870 0.197508210 0.153462670
0.674476030 0.452236620 0.541294780
0.684154230 0.480611710 0.383977340
0.615929270 0.651837920 0.604697200
0.627077420 0.536762480 0.659787740
0.563261770 0.614950990 0.416339280
0.630025690 0.684569650 0.426733890
0.607749720 0.558031960 0.269026150
0.655765010 0.600007760 0.274767340
0.717571780 0.572358110 0.652211880
0.713171550 0.648609910 0.607185550
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)
0.35109279 0.55507589 0.42193327
0.36369671 0.44609201 0.56835899
0.45541779 0.53961807 0.41143965
0.59085900 0.32760713 0.30997979
0.52682833 0.36986892 0.46358919
0.51402203 0.22786288 0.26842884
0.33202614 0.52204660 0.53297439
0.40632455 0.59721655 0.41771380
0.22678589 0.50566635 0.55560489
0.17113764 0.42266879 0.67891787
0.22277471 0.35695467 0.52302052
0.58607689 0.36109409 0.42697725
0.57491259 0.23853512 0.29203514
0.65245273 0.48098861 0.46066159
0.64329619 0.58969624 0.59802449
0.61304126 0.61572917 0.40845793
0.33533100 0.58229866 0.60823217
0.27911481 0.50003541 0.52498673
0.40793832 0.64163210 0.51279253
0.40665284 0.64813457 0.32995047
0.61470343 0.31202468 0.49501924
0.60873846 0.43612305 0.43198418
0.59016027 0.19985857 0.38630640
0.60465515 0.20161162 0.21213052
0.20716722 0.42695289 0.58704177
0.22398441 0.36927215 0.40940577
0.12360440 0.47096531 0.67177793
0.63696756 0.56207616 0.48771950
0.62410005 0.59649635 0.29900528
0.69628148 0.60958732 0.63441463
0.35065934 0.51465404 0.37188063
0.32616131 0.59222634 0.39988653
0.35910429 0.61448281 0.59513253
0.36037514 0.40509388 0.51986367
0.35103332 0.42802910 0.63286761
0.39940827 0.45709089 0.57663106
0.48719644 0.56726222 0.41067103
0.45399475 0.50902556 0.35047222
0.45638492 0.50544717 0.46886773
0.43318589 0.67096971 0.52307819
0.43501011 0.65688260 0.30112297
0.22104088 0.55134995 0.63359042
0.20130599 0.53226928 0.47788410
0.15826881 0.35097346 0.68706901
0.19419143 0.44702587 0.76079787
0.26869458 0.33528906 0.54797683
0.18964246 0.30357045 0.54338598
0.25042014 0.39334053 0.38152625
0.19550375 0.38002918 0.37548381
0.12344300 0.51858705 0.69548326
0.10095687 0.46502839 0.62196856
0.57144103 0.35937089 0.26402362
0.62618995 0.33273010 0.29039673
0.61316722 0.26492277 0.47748019
0.50771127 0.40284299 0.41901612
0.52559979 0.39132671 0.53110951
0.51003245 0.32096484 0.46592913
0.50470371 0.17475030 0.26380429
0.50474447 0.25203376 0.20508205
0.49360073 0.25074930 0.32119055
0.59290771 0.15153189 0.38404529
0.59142487 0.19750821 0.15346267
0.67447603 0.45223662 0.54129478
0.68415423 0.48061171 0.38397734
0.61592927 0.65183792 0.60469720
0.62707742 0.53676248 0.65978774
0.56326177 0.61495099 0.41633928
0.63002569 0.68456965 0.42673389
0.60774972 0.55803196 0.26902615
0.65576501 0.60000776 0.27476734
0.71757178 0.57235811 0.65221188
0.71317155 0.64860991 0.60718555
position of ions in cartesian coordinates (Angst):
10.53278370 11.10151780 6.32899905
10.91090130 8.92184020 8.52538485
13.66253370 10.79236140 6.17159475
17.72577000 6.55214260 4.64969685
15.80484990 7.39737840 6.95383785
15.42066090 4.55725760 4.02643260
9.96078420 10.44093200 7.99461585
12.18973650 11.94433100 6.26570700
6.80357670 10.11332700 8.33407335
5.13412920 8.45337580 10.18376805
6.68324130 7.13909340 7.84530780
17.58230670 7.22188180 6.40465875
17.24737770 4.77070240 4.38052710
19.57358190 9.61977220 6.90992385
19.29888570 11.79392480 8.97036735
18.39123780 12.31458340 6.12686895
10.05993000 11.64597320 9.12348255
8.37344430 10.00070820 7.87480095
12.23814960 12.83264200 7.69188795
12.19958520 12.96269140 4.94925705
18.44110290 6.24049360 7.42528860
18.26215380 8.72246100 6.47976270
17.70480810 3.99717140 5.79459600
18.13965450 4.03223240 3.18195780
6.21501660 8.53905780 8.80562655
6.71953230 7.38544300 6.14108655
3.70813200 9.41930620 10.07666895
19.10902680 11.24152320 7.31579250
18.72300150 11.92992700 4.48507920
20.88844440 12.19174640 9.51621945
10.51978020 10.29308080 5.57820945
9.78483930 11.84452680 5.99829795
10.77312870 12.28965620 8.92698795
10.81125420 8.10187760 7.79795505
10.53099960 8.56058200 9.49301415
11.98224810 9.14181780 8.64946590
14.61589320 11.34524440 6.16006545
13.61984250 10.18051120 5.25708330
13.69154760 10.10894340 7.03301595
12.99557670 13.41939420 7.84617285
13.05030330 13.13765200 4.51684455
6.63122640 11.02699900 9.50385630
6.03917970 10.64538560 7.16826150
4.74806430 7.01946920 10.30603515
5.82574290 8.94051740 11.41196805
8.06083740 6.70578120 8.21965245
5.68927380 6.07140900 8.15078970
7.51260420 7.86681060 5.72289375
5.86511250 7.60058360 5.63225715
3.70329000 10.37174100 10.43224890
3.02870610 9.30056780 9.32952840
17.14323090 7.18741780 3.96035430
18.78569850 6.65460200 4.35595095
18.39501660 5.29845540 7.16220285
15.23133810 8.05685980 6.28524180
15.76799370 7.82653420 7.96664265
15.30097350 6.41929680 6.98893695
15.14111130 3.49500600 3.95706435
15.14233410 5.04067520 3.07623075
14.80802190 5.01498600 4.81785825
17.78723130 3.03063780 5.76067935
17.74274610 3.95016420 2.30194005
20.23428090 9.04473240 8.11942170
20.52462690 9.61223420 5.75966010
18.47787810 13.03675840 9.07045800
18.81232260 10.73524960 9.89681610
16.89785310 12.29901980 6.24508920
18.90077070 13.69139300 6.40100835
18.23249160 11.16063920 4.03539225
19.67295030 12.00015520 4.12151010
21.52715340 11.44716220 9.78317820
21.39514650 12.97219820 9.10778325
--------------------------------------------------------------------------------------------------------
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 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2401
Maximum index for augmentation-charges 4250 (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) : 0.1617891E+04 (-0.4227184E+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 = 14450.81771981
-Hartree energ DENC = -19969.35897851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63694790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02976215
eigenvalues EBANDS = -933.02520642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.89067281 eV
energy without entropy = 1617.92043495 energy(sigma->0) = 1617.90059352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321063E+04 (-0.1243784E+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 = 14450.81771981
-Hartree energ DENC = -19969.35897851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63694790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04653992
eigenvalues EBANDS = -2254.16448948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.82769181 eV
energy without entropy = 296.78115190 energy(sigma->0) = 296.81217851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6548064E+03 (-0.6510876E+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 = 14450.81771981
-Hartree energ DENC = -19969.35897851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63694790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01993886
eigenvalues EBANDS = -2908.94427382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.97869358 eV
energy without entropy = -357.99863245 energy(sigma->0) = -357.98533987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7550202E+02 (-0.7518834E+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 = 14450.81771981
-Hartree energ DENC = -19969.35897851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63694790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03017042
eigenvalues EBANDS = -2984.45652419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48071239 eV
energy without entropy = -433.51088281 energy(sigma->0) = -433.49076920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712638E+01 (-0.1709931E+01)
number of electron 183.9999975 magnetization
augmentation part 8.2935854 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -19969.35897851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63694790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039227
eigenvalues EBANDS = -2986.16938399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19335035 eV
energy without entropy = -435.22374262 energy(sigma->0) = -435.20348110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606609E+02 (-0.1503543E+02)
number of electron 183.9999979 magnetization
augmentation part 6.3961326 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= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20396.11682343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98287935
PAW double counting = 10126.99344261 -9981.50961194
entropy T*S EENTRO = 0.04027096
eigenvalues EBANDS = -2533.57683999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12725704 eV
energy without entropy = -389.16752800 energy(sigma->0) = -389.14068069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3519642E+01 (-0.1242014E+01)
number of electron 183.9999978 magnetization
augmentation part 6.1015555 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20536.19116614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20474413
PAW double counting = 15032.87800997 -14888.11413132
entropy T*S EENTRO = 0.04028383
eigenvalues EBANDS = -2397.48478114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60761526 eV
energy without entropy = -385.64789909 energy(sigma->0) = -385.62104320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1444850E+01 (-0.2196742E+00)
number of electron 183.9999977 magnetization
augmentation part 6.1978551 magnetization
Broyden mixing:
rms(total) = 0.42735E+00 rms(broyden)= 0.42729E+00
rms(prec ) = 0.44643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.2737 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20607.39351057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21569872
PAW double counting = 17260.15912369 -17115.60489267
entropy T*S EENTRO = 0.02295934
eigenvalues EBANDS = -2328.62156900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16276508 eV
energy without entropy = -384.18572442 energy(sigma->0) = -384.17041819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5693874E+00 (-0.8721776E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1677550 magnetization
Broyden mixing:
rms(total) = 0.99276E-01 rms(broyden)= 0.99170E-01
rms(prec ) = 0.11836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
2.3053 1.1238 0.9844 0.9844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20687.66991288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41504472
PAW double counting = 18929.80871902 -18785.55622311
entropy T*S EENTRO = 0.02019657
eigenvalues EBANDS = -2251.67062741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59337768 eV
energy without entropy = -383.61357426 energy(sigma->0) = -383.60010987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5616591E-01 (-0.9996553E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1560824 magnetization
Broyden mixing:
rms(total) = 0.86336E-01 rms(broyden)= 0.86264E-01
rms(prec ) = 0.10198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
2.2677 1.2508 0.9453 1.0201 1.0201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20706.26827660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95658567
PAW double counting = 19008.87643229 -18864.58769406
entropy T*S EENTRO = 0.03863211
eigenvalues EBANDS = -2233.61231659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53721177 eV
energy without entropy = -383.57584388 energy(sigma->0) = -383.55008914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1804906E-01 (-0.2201761E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1561072 magnetization
Broyden mixing:
rms(total) = 0.92913E-01 rms(broyden)= 0.92645E-01
rms(prec ) = 0.10848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
2.1701 1.6867 1.0631 1.0631 0.6664 0.6664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20718.59254187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16668821
PAW double counting = 18992.49234590 -18848.14300732
entropy T*S EENTRO = 0.03852325
eigenvalues EBANDS = -2221.54059629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51916272 eV
energy without entropy = -383.55768596 energy(sigma->0) = -383.53200380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2120814E-01 (-0.1783558E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1560838 magnetization
Broyden mixing:
rms(total) = 0.59209E-01 rms(broyden)= 0.58899E-01
rms(prec ) = 0.71705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1243
2.1662 1.7389 1.0980 1.0980 0.7841 0.4922 0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20729.17874395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37503626
PAW double counting = 18986.19082061 -18841.80397778
entropy T*S EENTRO = 0.04104785
eigenvalues EBANDS = -2211.18156299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49795458 eV
energy without entropy = -383.53900243 energy(sigma->0) = -383.51163720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7320866E-02 (-0.4101979E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1543066 magnetization
Broyden mixing:
rms(total) = 0.31602E-01 rms(broyden)= 0.31442E-01
rms(prec ) = 0.45385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.5217 2.5217 1.0878 1.0878 0.8521 0.8521 0.4549 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20734.78358008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48807796
PAW double counting = 18990.28512081 -18845.88670633
entropy T*S EENTRO = 0.03893742
eigenvalues EBANDS = -2205.69190889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49063371 eV
energy without entropy = -383.52957113 energy(sigma->0) = -383.50361285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.7961271E-02 (-0.2111330E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1520169 magnetization
Broyden mixing:
rms(total) = 0.27698E-01 rms(broyden)= 0.27670E-01
rms(prec ) = 0.36213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.8397 2.6103 1.0959 1.0959 0.9678 0.9124 0.9124 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20754.44895380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84518041
PAW double counting = 18978.23602191 -18833.78805409
entropy T*S EENTRO = 0.03793403
eigenvalues EBANDS = -2186.42422631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48267244 eV
energy without entropy = -383.52060647 energy(sigma->0) = -383.49531712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4410120E-02 (-0.9481643E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1489308 magnetization
Broyden mixing:
rms(total) = 0.16888E-01 rms(broyden)= 0.16873E-01
rms(prec ) = 0.23549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
3.4145 2.5231 1.2837 1.2837 0.9702 0.9702 0.9789 0.7691 0.4184 0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20764.00752579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97561050
PAW double counting = 18959.69103481 -18815.23158934
entropy T*S EENTRO = 0.03828250
eigenvalues EBANDS = -2177.01232065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48708256 eV
energy without entropy = -383.52536506 energy(sigma->0) = -383.49984340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1304678E-01 (-0.4651415E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1491235 magnetization
Broyden mixing:
rms(total) = 0.11564E-01 rms(broyden)= 0.11495E-01
rms(prec ) = 0.15652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
4.0396 2.4346 2.0702 1.1593 1.1593 0.9770 0.9770 0.8907 0.7227 0.4188
0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20773.84946077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05792164
PAW double counting = 18934.08709297 -18789.61502471
entropy T*S EENTRO = 0.03929457
eigenvalues EBANDS = -2167.27937845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50012934 eV
energy without entropy = -383.53942391 energy(sigma->0) = -383.51322753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1216391E-01 (-0.2526100E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1486188 magnetization
Broyden mixing:
rms(total) = 0.86616E-02 rms(broyden)= 0.86588E-02
rms(prec ) = 0.10930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
4.5635 2.3959 2.3959 1.1807 1.1807 1.0443 1.0443 1.0434 0.7999 0.7999
0.4187 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20780.64729536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11220759
PAW double counting = 18927.58585779 -18783.11359754
entropy T*S EENTRO = 0.03912678
eigenvalues EBANDS = -2160.54801792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51229325 eV
energy without entropy = -383.55142003 energy(sigma->0) = -383.52533551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1067035E-01 (-0.1173878E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1486238 magnetization
Broyden mixing:
rms(total) = 0.46705E-02 rms(broyden)= 0.46603E-02
rms(prec ) = 0.61915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
5.4542 2.5691 2.5691 1.3340 1.3340 0.9845 0.9845 1.0520 1.0520 0.8219
0.8219 0.4187 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20784.06786360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11987157
PAW double counting = 18929.09937153 -18784.62609229
entropy T*S EENTRO = 0.03882285
eigenvalues EBANDS = -2157.14649907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52296360 eV
energy without entropy = -383.56178645 energy(sigma->0) = -383.53590455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7503688E-02 (-0.6363374E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1485979 magnetization
Broyden mixing:
rms(total) = 0.41780E-02 rms(broyden)= 0.41615E-02
rms(prec ) = 0.51534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
6.2186 2.8475 2.3802 1.4038 1.2513 1.2513 1.0865 1.0865 0.9625 0.9625
0.7837 0.7837 0.4187 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20786.10670043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11924467
PAW double counting = 18932.35656987 -18787.88172315
entropy T*S EENTRO = 0.03869880
eigenvalues EBANDS = -2155.11598245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53046729 eV
energy without entropy = -383.56916609 energy(sigma->0) = -383.54336689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4724275E-02 (-0.3019529E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1486074 magnetization
Broyden mixing:
rms(total) = 0.26507E-02 rms(broyden)= 0.26342E-02
rms(prec ) = 0.33345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6217
6.7857 3.2143 2.2901 2.0316 1.2987 1.2987 1.0066 1.0066 1.0614 1.0614
0.8391 0.8391 0.7538 0.4186 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20786.93841229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11427500
PAW double counting = 18933.19962830 -18788.72384804
entropy T*S EENTRO = 0.03899408
eigenvalues EBANDS = -2154.28525402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53519156 eV
energy without entropy = -383.57418564 energy(sigma->0) = -383.54818959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5025334E-02 (-0.3112063E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1483037 magnetization
Broyden mixing:
rms(total) = 0.17382E-02 rms(broyden)= 0.17376E-02
rms(prec ) = 0.21367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
7.3692 3.7924 2.3609 2.3609 1.1843 1.1843 1.2304 1.2304 0.9752 0.9752
0.4186 0.4186 0.9818 0.8377 0.8377 0.7412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.52020152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10872451
PAW double counting = 18937.05163089 -18792.57642214
entropy T*S EENTRO = 0.03892279
eigenvalues EBANDS = -2153.70229682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54021690 eV
energy without entropy = -383.57913969 energy(sigma->0) = -383.55319116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2326443E-02 (-0.1402240E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1482178 magnetization
Broyden mixing:
rms(total) = 0.17208E-02 rms(broyden)= 0.17107E-02
rms(prec ) = 0.19659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
7.6914 4.3026 2.4858 2.4858 1.4511 1.4511 1.1841 1.0077 1.0077 0.9777
0.9777 0.9892 0.9892 0.7479 0.7479 0.4186 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.71723404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10472452
PAW double counting = 18938.59037277 -18794.11513910
entropy T*S EENTRO = 0.03876634
eigenvalues EBANDS = -2153.50345923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54254334 eV
energy without entropy = -383.58130968 energy(sigma->0) = -383.55546545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1101815E-02 (-0.6140445E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1482909 magnetization
Broyden mixing:
rms(total) = 0.77644E-03 rms(broyden)= 0.77282E-03
rms(prec ) = 0.89195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7315
8.1188 4.4607 2.5702 2.5702 1.4986 1.4986 1.0706 1.0706 0.4186 0.4186
1.1912 0.9813 0.9813 0.9350 0.9089 0.9089 0.7828 0.7828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.75107562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10210078
PAW double counting = 18937.50558871 -18793.03005378
entropy T*S EENTRO = 0.03885425
eigenvalues EBANDS = -2153.46848489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54364516 eV
energy without entropy = -383.58249941 energy(sigma->0) = -383.55659657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3703529E-03 (-0.1317134E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1483146 magnetization
Broyden mixing:
rms(total) = 0.38103E-03 rms(broyden)= 0.38035E-03
rms(prec ) = 0.48181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
8.5065 4.8922 2.6637 2.6637 1.5747 1.5213 0.4186 0.4186 1.0748 1.0748
1.1504 1.1504 1.1400 1.0003 1.0003 0.9179 0.9179 0.7761 0.7761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.77882292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10165283
PAW double counting = 18936.67336431 -18792.19771970
entropy T*S EENTRO = 0.03885938
eigenvalues EBANDS = -2153.44077482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54401551 eV
energy without entropy = -383.58287489 energy(sigma->0) = -383.55696863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3007733E-03 (-0.1467058E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1483162 magnetization
Broyden mixing:
rms(total) = 0.46511E-03 rms(broyden)= 0.46356E-03
rms(prec ) = 0.53029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
8.6137 5.1682 2.7724 2.5483 1.7650 1.7650 1.0998 1.0998 1.3092 0.4186
0.4186 1.1333 1.1333 0.9942 0.9942 0.9522 0.8469 0.8469 0.7697 0.7697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.77884903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10112521
PAW double counting = 18936.39917721 -18791.92352454
entropy T*S EENTRO = 0.03889062
eigenvalues EBANDS = -2153.44056115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54431628 eV
energy without entropy = -383.58320690 energy(sigma->0) = -383.55727982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1184804E-03 (-0.2987989E-06)
number of electron 183.9999977 magnetization
augmentation part 6.1483038 magnetization
Broyden mixing:
rms(total) = 0.24373E-03 rms(broyden)= 0.24346E-03
rms(prec ) = 0.28564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8191
8.7639 5.4649 3.2558 2.6243 2.2131 1.6442 1.1985 1.1985 1.3385 1.3385
0.4186 0.4186 1.0260 1.0260 0.9953 0.9953 0.9429 0.8945 0.8945 0.7740
0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.78649338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10135296
PAW double counting = 18936.51535175 -18792.03981576
entropy T*S EENTRO = 0.03887180
eigenvalues EBANDS = -2153.43312754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54443476 eV
energy without entropy = -383.58330656 energy(sigma->0) = -383.55739203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1034757E-03 (-0.4705638E-06)
number of electron 183.9999977 magnetization
augmentation part 6.1482968 magnetization
Broyden mixing:
rms(total) = 0.12443E-03 rms(broyden)= 0.12318E-03
rms(prec ) = 0.15044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
8.7292 5.8181 3.5338 2.5075 2.5075 1.5616 1.4868 1.4868 1.1743 1.1743
0.4186 0.4186 1.0114 1.0114 1.0454 1.0454 0.9484 0.9484 0.8673 0.8673
0.7773 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.78719173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10129687
PAW double counting = 18936.32005982 -18791.84457462
entropy T*S EENTRO = 0.03885611
eigenvalues EBANDS = -2153.43241009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54453824 eV
energy without entropy = -383.58339434 energy(sigma->0) = -383.55749027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2875640E-04 (-0.1442177E-06)
number of electron 183.9999977 magnetization
augmentation part 6.1482924 magnetization
Broyden mixing:
rms(total) = 0.14790E-03 rms(broyden)= 0.14782E-03
rms(prec ) = 0.16406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
8.7406 6.0042 3.6738 2.5098 2.5098 1.5906 1.5906 1.2521 1.2521 0.4186
0.4186 1.1115 1.1115 1.0118 1.0118 1.1431 1.0238 1.0238 0.9036 0.9036
0.8781 0.7729 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.79027886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10143012
PAW double counting = 18936.43048936 -18791.95503164
entropy T*S EENTRO = 0.03885558
eigenvalues EBANDS = -2153.42945696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54456699 eV
energy without entropy = -383.58342258 energy(sigma->0) = -383.55751885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1087141E-04 (-0.5164679E-07)
number of electron 183.9999977 magnetization
augmentation part 6.1482854 magnetization
Broyden mixing:
rms(total) = 0.89267E-04 rms(broyden)= 0.89218E-04
rms(prec ) = 0.10314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
8.8166 6.1955 3.8799 2.4723 2.4723 1.8918 1.8918 1.2095 1.2095 1.4409
1.4409 0.4186 0.4186 1.0450 1.0450 1.0213 1.0213 1.1494 0.8854 0.8854
0.9343 0.9343 0.7749 0.7749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.79044267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10144363
PAW double counting = 18936.40393122 -18791.92847564
entropy T*S EENTRO = 0.03885744
eigenvalues EBANDS = -2153.42931725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54457787 eV
energy without entropy = -383.58343530 energy(sigma->0) = -383.55753034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1661242E-04 (-0.8281878E-07)
number of electron 183.9999977 magnetization
augmentation part 6.1482840 magnetization
Broyden mixing:
rms(total) = 0.12591E-03 rms(broyden)= 0.12553E-03
rms(prec ) = 0.13399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8360
8.8924 6.4446 4.2635 2.5744 2.5744 2.0004 2.0004 1.2695 1.2695 1.1300
1.1300 0.4186 0.4186 1.2719 1.0019 1.0019 1.1155 1.1155 0.9570 0.9570
0.8765 0.8765 0.7750 0.7750 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.79183098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10143792
PAW double counting = 18936.38791346 -18791.91243138
entropy T*S EENTRO = 0.03886543
eigenvalues EBANDS = -2153.42797433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54459448 eV
energy without entropy = -383.58345991 energy(sigma->0) = -383.55754962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3425366E-05 (-0.2172098E-07)
number of electron 183.9999977 magnetization
augmentation part 6.1482840 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.81771981
-Hartree energ DENC = -20787.79123755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10138789
PAW double counting = 18936.38640727 -18791.91092433
entropy T*S EENTRO = 0.03886307
eigenvalues EBANDS = -2153.42851966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54459790 eV
energy without entropy = -383.58346097 energy(sigma->0) = -383.55755226
--------------------------------------------------------------------------------------------------------
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 -57.6032 2 -57.5219 3 -57.9205 4 -57.7096 5 -57.6346
6 -58.0392 7 -93.1690 8 -93.4771 9 -93.2713 10 -92.9858
11 -92.9390 12 -93.2497 13 -93.6066 14 -93.2912 15 -93.0246
16 -93.1704 17 -79.4756 18 -79.9038 19 -80.4107 20 -80.1675
21 -79.5681 22 -79.9284 23 -80.5218 24 -80.2976 25 -72.1463
26 -72.3303 27 -72.4740 28 -72.1533 29 -72.6687 30 -72.3680
31 -41.7063 32 -41.6268 33 -43.5275 34 -41.3330 35 -41.2794
36 -41.3657 37 -41.7150 38 -41.7386 39 -41.6861 40 -44.7618
41 -44.5858 42 -40.0312 43 -39.9313 44 -39.9904 45 -39.9857
46 -39.8968 47 -39.9728 48 -43.0410 49 -43.0599 50 -43.1697
51 -43.1874 52 -41.8359 53 -41.7401 54 -43.6486 55 -41.4616
56 -41.4028 57 -41.4755 58 -41.8235 59 -41.8738 60 -41.8070
61 -44.8334 62 -44.7359 63 -40.0588 64 -40.0178 65 -40.0966
66 -40.0739 67 -40.1130 68 -40.1476 69 -43.3655 70 -43.3242
71 -43.1011 72 -43.1207
E-fermi : -5.3220 XC(G=0): -1.0427 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0815 2.00000
2 -24.9224 2.00000
3 -24.5178 2.00000
4 -24.4166 2.00000
5 -24.2683 2.00000
6 -24.2004 2.00000
7 -23.7408 2.00000
8 -23.6777 2.00000
9 -20.8482 2.00000
10 -20.6588 2.00000
11 -20.5321 2.00000
12 -20.4746 2.00000
13 -19.7984 2.00000
14 -19.7069 2.00000
15 -17.3344 2.00000
16 -17.2188 2.00000
17 -16.8393 2.00000
18 -16.7347 2.00000
19 -16.4415 2.00000
20 -16.3465 2.00000
21 -13.7526 2.00000
22 -13.7268 2.00000
23 -13.4703 2.00000
24 -13.3317 2.00000
25 -13.0189 2.00000
26 -12.9498 2.00000
27 -12.5506 2.00000
28 -12.4179 2.00000
29 -12.4132 2.00000
30 -12.3201 2.00000
31 -11.8315 2.00000
32 -11.7469 2.00000
33 -11.7395 2.00000
34 -11.5880 2.00000
35 -11.5166 2.00000
36 -11.4518 2.00000
37 -10.7285 2.00000
38 -10.6193 2.00000
39 -10.3265 2.00000
40 -10.2214 2.00000
41 -10.0424 2.00000
42 -9.9835 2.00000
43 -9.8897 2.00000
44 -9.8057 2.00000
45 -9.7986 2.00000
46 -9.7726 2.00000
47 -9.7067 2.00000
48 -9.6258 2.00000
49 -9.5666 2.00000
50 -9.5037 2.00000
51 -9.3686 2.00000
52 -9.3312 2.00000
53 -9.2881 2.00000
54 -9.1766 2.00000
55 -9.1658 2.00000
56 -9.1023 2.00000
57 -8.8474 2.00000
58 -8.7984 2.00000
59 -8.7548 2.00000
60 -8.7113 2.00000
61 -8.6376 2.00000
62 -8.4758 2.00000
63 -8.3211 2.00000
64 -8.2449 2.00000
65 -8.2243 2.00000
66 -8.1391 2.00000
67 -8.0306 2.00000
68 -8.0250 2.00000
69 -7.8655 2.00000
70 -7.7896 2.00000
71 -7.7414 2.00000
72 -7.5463 2.00000
73 -7.4885 2.00000
74 -7.4037 2.00000
75 -7.3262 2.00000
76 -7.2374 2.00000
77 -7.2049 2.00000
78 -7.1281 2.00000
79 -7.0849 2.00000
80 -7.0074 2.00000
81 -6.8829 2.00000
82 -6.8489 2.00000
83 -6.7216 2.00000
84 -6.6761 2.00000
85 -6.2656 2.00000
86 -6.2399 2.00000
87 -6.0531 2.00000
88 -6.0260 2.00001
89 -5.8395 2.00155
90 -5.5509 2.06871
91 -5.5050 2.02783
92 -5.4571 1.90190
93 -0.9414 -0.00000
94 -0.7427 -0.00000
95 -0.5450 -0.00000
96 -0.4568 -0.00000
97 -0.2903 -0.00000
98 -0.2717 -0.00000
99 -0.1187 -0.00000
100 -0.0578 -0.00000
101 0.0284 0.00000
102 0.1917 0.00000
103 0.2163 0.00000
104 0.2417 0.00000
105 0.2906 0.00000
106 0.3472 0.00000
107 0.3986 0.00000
108 0.4314 0.00000
109 0.4657 0.00000
110 0.4742 0.00000
111 0.5259 0.00000
112 0.5834 0.00000
113 0.6050 0.00000
114 0.6577 0.00000
115 0.7088 0.00000
116 0.7143 0.00000
117 0.7426 0.00000
118 0.7720 0.00000
119 0.8080 0.00000
120 0.8300 0.00000
121 0.8470 0.00000
122 0.8760 0.00000
123 0.9174 0.00000
124 0.9234 0.00000
125 0.9934 0.00000
126 1.0135 0.00000
127 1.0639 0.00000
128 1.0694 0.00000
129 1.0893 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 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.077 1.330 -0.011 0.156 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 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 3019.41213 5442.17980 5989.21333 976.26899 1041.09145 -850.73598
Hartree 5106.67137 7464.56687 8216.54537 744.94298 877.98947 -810.25706
E(xc) -724.01817 -723.56689 -724.04139 0.71998 0.40364 0.01063
Local -10107.19194-14868.89598-16210.17742 -1678.75108 -1906.09935 1673.53792
n-local -63.55650 -63.55042 -66.32569 0.25447 0.52776 1.08669
augment 10.07153 9.30603 11.92219 -2.13316 -0.59821 -0.49738
Kinetic 2734.16353 2716.17055 2758.79985 -41.24661 -13.11648 -13.08926
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6853073 -11.0272963 -11.3010238 0.0555713 0.1982806 0.0555601
in kB -2.0802149 -1.9630760 -2.0118049 0.0098928 0.0352978 0.0098908
external PRESSURE = -2.0183653 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
-----------------------------------------------------------------------------------------------
0.845E+02 -.155E+02 0.116E+03 -.832E+02 0.154E+02 -.113E+03 -.132E+01 0.189E+00 -.338E+01 -.558E-04 -.212E-04 0.474E-04
-.300E+02 0.125E+03 -.759E+02 0.282E+02 -.122E+03 0.752E+02 0.175E+01 -.246E+01 0.786E+00 -.104E-03 0.306E-04 0.867E-04
-.543E+02 0.146E+02 0.422E+02 0.520E+02 -.128E+02 -.418E+02 0.228E+01 -.178E+01 -.380E+00 -.126E-03 0.260E-04 -.478E-05
-.605E+02 -.101E+02 0.121E+03 0.594E+02 0.859E+01 -.118E+03 0.113E+01 0.150E+01 -.326E+01 -.426E-04 -.571E-04 0.545E-04
0.935E+02 0.362E+02 -.640E+02 -.905E+02 -.363E+02 0.632E+02 -.304E+01 0.133E+00 0.829E+00 -.489E-04 -.615E-04 0.572E-04
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.854E+02 -.697E+02 -.293E+01 -.218E+00 -.838E+00 0.910E-05 0.489E-04 0.520E-04
0.806E+01 0.212E+02 -.143E+01 -.445E+01 -.213E+02 0.138E+01 -.364E+01 0.157E+00 0.467E-01 -.256E-03 -.168E-03 -.543E-04
-.735E+00 -.227E+02 0.579E+02 0.123E+01 0.194E+02 -.588E+02 -.515E+00 0.332E+01 0.848E+00 -.922E-04 -.894E-04 -.138E-03
0.172E+03 -.127E+03 -.123E+02 -.175E+03 0.129E+03 0.129E+02 0.229E+01 -.203E+01 -.591E+00 -.208E-04 -.367E-03 0.147E-03
0.898E+02 0.756E+02 -.134E+03 -.902E+02 -.765E+02 0.137E+03 0.395E+00 0.896E+00 -.221E+01 -.310E-04 0.256E-03 -.335E-03
0.607E+02 0.183E+03 -.161E+02 -.601E+02 -.185E+03 0.154E+02 -.539E+00 0.237E+01 0.678E+00 -.121E-03 0.383E-03 0.415E-03
0.733E+01 0.345E+02 0.666E+01 -.958E+01 -.369E+02 -.693E+01 0.225E+01 0.231E+01 0.270E+00 -.382E-04 -.225E-03 0.118E-03
0.160E+02 0.492E+02 0.756E+02 -.185E+02 -.472E+02 -.766E+02 0.247E+01 -.199E+01 0.937E+00 0.389E-05 0.291E-04 0.789E-04
-.226E+03 0.137E+02 -.187E+02 0.229E+03 -.137E+02 0.196E+02 -.335E+01 0.200E-01 -.853E+00 0.300E-04 -.148E-03 -.548E-04
-.126E+02 -.726E+02 -.133E+03 0.118E+02 0.731E+02 0.135E+03 0.104E+01 -.435E+00 -.217E+01 -.433E-03 -.880E-04 -.899E-04
-.842E+01 -.172E+03 0.174E+02 0.753E+01 0.174E+03 -.183E+02 0.822E+00 -.158E+01 0.110E+01 -.132E-03 0.638E-04 -.162E-03
0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.185E+03 0.304E+03 0.251E+02 0.152E+01 -.286E+02 -.581E-04 -.169E-03 -.292E-04
0.141E+03 -.395E+01 0.486E+02 -.140E+03 -.605E+01 -.596E+02 -.101E+01 0.100E+02 0.110E+02 -.147E-03 -.127E-03 0.141E-03
-.186E+02 -.248E+03 -.159E+03 -.107E+02 0.241E+03 0.176E+03 0.293E+02 0.779E+01 -.171E+02 0.444E-04 -.522E-04 -.438E-04
0.724E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.356E+02 -.117E+02 0.706E+01 -.896E-04 -.152E-03 0.663E-04
-.215E+03 0.141E+03 -.254E+03 0.233E+03 -.123E+03 0.283E+03 -.179E+02 -.173E+02 -.291E+02 -.318E-04 -.591E-04 0.188E-03
-.828E+02 -.568E+02 0.219E+02 0.705E+02 0.678E+02 -.282E+02 0.123E+02 -.110E+02 0.630E+01 -.815E-04 -.178E-03 0.371E-04
-.912E+02 0.250E+03 -.141E+03 0.959E+02 -.225E+03 0.166E+03 -.470E+01 -.246E+02 -.251E+02 -.626E-04 0.779E-04 0.111E-03
-.201E+03 0.180E+03 0.204E+03 0.234E+03 -.190E+03 -.190E+03 -.334E+02 0.103E+02 -.142E+02 -.827E-04 0.497E-04 0.152E-03
0.127E+03 0.629E+02 -.540E+02 -.127E+03 -.645E+02 0.547E+02 -.251E+00 0.158E+01 -.622E+00 -.197E-03 0.145E-03 0.144E-03
0.100E+03 0.132E+03 0.161E+03 -.979E+02 -.147E+03 -.159E+03 -.238E+01 0.153E+02 -.257E+01 -.746E-04 0.163E-03 0.272E-03
0.206E+03 -.309E+02 -.701E+02 -.206E+03 0.212E+02 0.795E+02 -.290E+00 0.963E+01 -.934E+01 0.149E-03 -.567E-04 -.831E-04
-.106E+03 -.930E+02 -.403E+02 0.106E+03 0.939E+02 0.403E+02 -.687E+00 -.892E+00 -.961E-01 -.196E-03 -.119E-03 -.145E-03
-.798E+02 -.125E+03 0.177E+03 0.721E+02 0.138E+03 -.177E+03 0.785E+01 -.134E+02 -.224E+00 -.988E-04 0.214E-05 -.130E-03
-.171E+03 -.911E+02 -.125E+03 0.160E+03 0.949E+02 0.135E+03 0.102E+02 -.385E+01 -.108E+02 -.183E-04 -.956E-04 -.213E-03
0.188E+02 0.433E+02 0.689E+02 -.189E+02 -.471E+02 -.725E+02 0.114E+00 0.384E+01 0.361E+01 -.489E-05 0.224E-04 0.256E-04
0.645E+02 -.535E+02 0.447E+02 -.681E+02 0.571E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.209E-04 -.389E-04 0.250E-04
-.398E+02 -.847E+02 -.284E+02 0.456E+02 0.901E+02 0.269E+02 -.579E+01 -.538E+01 0.144E+01 0.488E-04 0.337E-04 -.650E-05
0.144E+01 0.713E+02 0.273E+02 -.192E+01 -.753E+02 -.308E+02 0.482E+00 0.404E+01 0.351E+01 -.181E-04 0.175E-04 0.305E-04
0.118E+02 0.434E+02 -.717E+02 -.136E+02 -.452E+02 0.764E+02 0.184E+01 0.179E+01 -.474E+01 -.183E-04 0.289E-05 0.184E-04
-.544E+02 0.149E+02 -.298E+02 0.596E+02 -.139E+02 0.305E+02 -.521E+01 -.102E+01 -.652E+00 -.214E-04 -.381E-06 0.250E-04
-.530E+02 -.335E+02 0.759E+01 0.577E+02 0.361E+02 -.763E+01 -.468E+01 -.262E+01 0.383E-01 -.119E-04 0.168E-04 -.345E-05
-.164E+01 0.340E+02 0.640E+02 0.147E+01 -.370E+02 -.685E+02 0.173E+00 0.300E+01 0.444E+01 -.267E-04 -.103E-04 -.372E-04
-.116E+02 0.355E+02 -.412E+02 0.118E+02 -.389E+02 0.455E+02 -.191E+00 0.337E+01 -.422E+01 -.278E-04 -.102E-04 0.311E-04
-.742E+02 -.907E+02 -.355E+02 0.805E+02 0.958E+02 0.370E+02 -.636E+01 -.508E+01 -.151E+01 0.108E-03 0.732E-04 0.255E-04
-.740E+02 -.473E+02 0.708E+02 0.811E+02 0.489E+02 -.747E+02 -.712E+01 -.164E+01 0.387E+01 -.385E-04 -.379E-04 0.253E-04
0.293E+02 -.470E+02 -.378E+02 -.296E+02 0.489E+02 0.402E+02 0.309E+00 -.192E+01 -.241E+01 -.241E-04 -.640E-04 -.609E-05
0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.890E-05 -.427E-04 0.581E-04
0.320E+02 0.505E+02 -.233E+02 -.328E+02 -.535E+02 0.236E+02 0.820E+00 0.299E+01 -.285E+00 0.247E-04 0.100E-03 -.372E-04
0.184E+01 -.343E+01 -.554E+02 -.395E+00 0.442E+01 0.580E+02 -.144E+01 -.990E+00 -.255E+01 -.182E-04 0.456E-05 -.723E-04
-.188E+02 0.491E+02 -.138E+02 0.216E+02 -.500E+02 0.146E+02 -.284E+01 0.906E+00 -.781E+00 -.227E-04 0.433E-04 0.448E-04
0.392E+02 0.563E+02 -.506E+01 -.412E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.631E+00 0.179E-05 0.676E-04 0.364E-04
-.356E+02 -.111E+02 0.612E+02 0.412E+02 0.144E+02 -.642E+02 -.564E+01 -.331E+01 0.298E+01 0.492E-04 0.591E-04 0.660E-05
0.829E+02 0.970E+00 0.623E+02 -.890E+02 0.448E+00 -.659E+02 0.602E+01 -.142E+01 0.364E+01 -.733E-04 0.431E-04 0.746E-05
0.330E+02 -.777E+02 -.370E+02 -.331E+02 0.845E+02 0.396E+02 0.634E-01 -.673E+01 -.261E+01 0.235E-04 -.188E-03 -.920E-04
0.830E+02 0.404E+01 0.469E+02 -.879E+02 -.492E+01 -.521E+02 0.486E+01 0.886E+00 0.524E+01 0.152E-03 0.251E-04 0.118E-03
0.205E+02 -.352E+02 0.668E+02 -.232E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.328E+01 -.121E-04 -.108E-04 0.122E-04
-.819E+02 -.508E+01 0.435E+02 0.870E+02 0.560E+01 -.449E+02 -.506E+01 -.513E+00 0.143E+01 -.351E-04 -.136E-04 0.201E-04
-.306E+02 0.101E+03 -.194E+02 0.304E+02 -.108E+03 0.174E+02 0.254E+00 0.782E+01 0.201E+01 -.351E-05 0.998E-04 0.548E-04
0.431E+02 -.212E+02 0.291E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 -.145E-04 -.147E-04 0.123E-04
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.198E+00 -.209E+01 -.496E+01 -.217E-04 -.225E-04 0.103E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.228E+00 -.351E-05 0.349E-05 0.206E-04
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.337E+00 -.190E-05 -.126E-04 0.100E-04
0.367E+02 -.849E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 -.148E-04 0.322E-04 -.243E-04
0.589E+02 0.174E+01 -.247E+02 -.620E+02 0.474E+00 0.286E+02 0.304E+01 -.222E+01 -.386E+01 -.217E-04 0.283E-04 0.403E-04
-.213E+02 0.126E+03 -.138E+02 0.221E+02 -.134E+03 0.137E+02 -.793E+00 0.826E+01 0.917E-01 -.732E-05 0.149E-04 0.232E-04
0.166E+02 0.297E+02 0.111E+03 -.198E+02 -.305E+02 -.118E+03 0.319E+01 0.826E+00 0.764E+01 -.154E-04 0.510E-05 0.552E-05
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.521E-05 -.549E-04 -.143E-04
-.684E+02 0.227E+01 0.333E+02 0.704E+02 -.229E+01 -.357E+02 -.197E+01 0.200E-01 0.237E+01 0.747E-05 -.181E-04 -.133E-04
0.116E+02 -.505E+02 -.262E+02 -.133E+02 0.531E+02 0.265E+02 0.168E+01 -.256E+01 -.272E+00 -.856E-04 0.236E-04 -.134E-04
0.230E+01 0.147E+02 -.516E+02 -.334E+01 -.169E+02 0.536E+02 0.103E+01 0.219E+01 -.196E+01 -.763E-04 -.461E-04 0.983E-05
0.258E+02 -.315E+02 0.114E+01 -.288E+02 0.315E+02 -.900E+00 0.299E+01 0.196E-01 -.250E+00 -.455E-04 0.933E-05 -.149E-04
-.227E+02 -.636E+02 0.613E+00 0.237E+02 0.665E+02 -.816E-01 -.102E+01 -.285E+01 -.552E+00 -.283E-04 0.152E-04 -.258E-04
0.203E+02 0.340E+02 0.654E+02 -.238E+02 -.394E+02 -.687E+02 0.353E+01 0.538E+01 0.324E+01 -.223E-04 0.103E-04 -.163E-04
-.885E+02 -.241E+02 0.531E+02 0.951E+02 0.247E+02 -.556E+02 -.663E+01 -.576E+00 0.261E+01 -.266E-04 -.194E-05 -.833E-05
-.776E+02 0.421E+02 -.378E+02 0.822E+02 -.474E+02 0.398E+02 -.450E+01 0.525E+01 -.200E+01 0.127E-03 -.167E-03 0.290E-04
-.667E+02 -.726E+02 0.139E+02 0.703E+02 0.782E+02 -.167E+02 -.357E+01 -.559E+01 0.280E+01 0.973E-04 0.148E-03 -.106E-03
-----------------------------------------------------------------------------------------------
-.431E+02 0.220E+02 0.922E+02 0.995E-13 0.398E-12 -.536E-12 0.431E+02 -.220E+02 -.922E+02 -.250E-02 -.813E-03 0.920E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53278 11.10152 6.32900 0.009178 0.004628 -0.006028
10.91090 8.92184 8.52538 0.001586 -0.004931 0.000522
13.66253 10.79236 6.17159 0.001588 0.001578 -0.000272
17.72577 6.55214 4.64970 0.001023 0.005295 0.002999
15.80485 7.39738 6.95384 0.001549 0.001189 -0.001679
15.42066 4.55726 4.02643 -0.000068 -0.000525 -0.000145
9.96078 10.44093 7.99462 -0.032745 -0.015031 -0.002147
12.18974 11.94433 6.26571 -0.017674 -0.005263 0.006999
6.80358 10.11333 8.33407 -0.018856 -0.021307 0.007455
5.13413 8.45338 10.18377 -0.000146 0.014957 -0.010379
6.68324 7.13909 7.84531 -0.007816 0.014346 -0.009582
17.58231 7.22188 6.40466 -0.004643 -0.027518 0.004792
17.24738 4.77070 4.38053 0.001847 -0.003018 -0.006611
19.57358 9.61977 6.90992 0.006401 -0.015822 0.020466
19.29889 11.79392 8.97037 0.186012 0.068731 0.081590
18.39124 12.31458 6.12687 -0.067131 0.022889 0.199495
10.05993 11.64597 9.12348 0.019838 0.017162 0.001453
8.37344 10.00071 7.87480 0.038617 0.006080 -0.004464
12.23815 12.83264 7.69189 0.011891 0.010226 0.003447
12.19959 12.96269 4.94926 0.024207 0.010304 -0.013349
18.44110 6.24049 7.42529 -0.004690 0.023698 -0.000475
18.26215 8.72246 6.47976 0.010549 0.019509 0.001026
17.70481 3.99717 5.79460 -0.000382 0.007386 0.000459
18.13965 4.03223 3.18196 0.010810 0.012802 0.018025
6.21502 8.53906 8.80563 0.000112 0.008353 -0.003378
6.71953 7.38544 6.14109 0.014548 -0.003590 0.000199
3.70813 9.41931 10.07667 0.006961 0.005534 0.013428
19.10903 11.24152 7.31579 -0.040294 -0.001398 -0.112661
18.72300 11.92993 4.48508 0.127213 -0.046206 -0.132781
20.88844 12.19175 9.51622 -0.178907 -0.037730 0.001607
10.51978 10.29308 5.57821 -0.000800 -0.001026 0.002048
9.78484 11.84453 5.99830 -0.001486 -0.002531 0.001745
10.77313 12.28966 8.92699 -0.016948 -0.016498 0.003011
10.81125 8.10188 7.79796 -0.001553 -0.001812 0.001338
10.53100 8.56058 9.49301 -0.000307 -0.001399 0.000944
11.98225 9.14182 8.64947 -0.000666 -0.000088 0.000143
14.61589 11.34524 6.16007 0.000841 0.002737 0.001293
13.61984 10.18051 5.25708 -0.000633 0.000211 -0.001097
13.69155 10.10894 7.03302 -0.001209 0.001176 0.001326
12.99558 13.41939 7.84617 -0.012975 -0.003775 -0.002236
13.05030 13.13765 4.51684 -0.024147 -0.005225 0.009712
6.63123 11.02700 9.50386 0.000136 0.002240 -0.001364
6.03918 10.64539 7.16826 -0.000702 0.002872 -0.003982
4.74806 7.01947 10.30604 0.000922 -0.005544 0.005247
5.82574 8.94052 11.41197 0.001154 0.004335 0.000473
8.06084 6.70578 8.21965 0.003335 -0.002469 -0.004198
5.68927 6.07141 8.15079 -0.001990 -0.004432 0.000377
7.51260 7.86681 5.72289 -0.013203 -0.005220 0.002961
5.86511 7.60058 5.63226 -0.003294 0.003339 -0.002674
3.70329 10.37174 10.43225 0.001335 -0.007683 -0.006005
3.02871 9.30057 9.32953 -0.000969 0.000412 -0.000539
17.14323 7.18742 3.96035 0.001257 0.001171 0.000950
18.78570 6.65460 4.35595 0.000153 0.000695 0.000374
18.39502 5.29846 7.16220 0.000778 -0.020892 -0.005801
15.23134 8.05686 6.28524 0.001554 0.002235 -0.000547
15.76799 7.82653 7.96664 -0.001381 0.000643 0.000946
15.30097 6.41930 6.98894 -0.001227 0.000816 -0.001786
15.14111 3.49501 3.95706 0.005312 -0.003819 0.001188
15.14233 5.04068 3.07623 -0.002956 -0.002955 0.001443
14.80802 5.01499 4.81786 0.002432 -0.004612 0.002600
17.78723 3.03064 5.76068 0.007886 -0.004474 -0.004033
17.74275 3.95016 2.30194 -0.006456 -0.000136 -0.018221
20.23428 9.04473 8.11942 0.000159 0.000146 -0.003593
20.52463 9.61223 5.75966 -0.003389 0.002405 -0.004256
18.47788 13.03676 9.07046 -0.017793 0.008894 -0.010105
18.81232 10.73525 9.89682 -0.015435 -0.023257 0.001308
16.89785 12.29902 6.24509 0.028843 0.004423 -0.008989
18.90077 13.69139 6.40101 0.001735 -0.010782 -0.020578
18.23249 11.16064 4.03539 -0.026512 -0.001752 -0.011722
19.67295 12.00016 4.12151 -0.063822 -0.000064 0.026828
21.52715 11.44716 9.78318 0.026892 -0.017216 0.003195
21.39515 12.97220 9.10778 0.034554 0.036581 -0.017742
-----------------------------------------------------------------------------------
total drift: -0.003266 -0.029289 0.018512
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5445979031 eV
energy without entropy= -383.5834609700 energy(sigma->0) = -383.55755226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
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 0.239 1.897
17 1.244 2.947 0.010 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 2.189 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.236 0.014 3.213
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 0.154 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 0.152 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 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 308.204
User time (sec): 303.832
System time (sec): 4.371
Elapsed time (sec): 308.582
Maximum memory used (kb): 2894732.
Average memory used (kb): N/A
Minor page faults: 223213
Major page faults: 0
Voluntary context switches: 4822