iterations/neb0_image01_iter5_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 00:23:14
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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.66
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.74 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.671- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 70 1.02 69 1.02 16 1.73
30 0.698 0.605 0.634- 71 1.02 72 1.02 15 1.72
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.49
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.568 0.652- 30 1.02
72 0.715 0.644 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)
0.349275060 0.559905800 0.421620390
0.361871250 0.450928110 0.568078230
0.453586790 0.544423290 0.411161900
0.592701000 0.322765690 0.310250890
0.528670900 0.365033790 0.463867890
0.515844270 0.223074010 0.268699900
0.330191190 0.526863040 0.532671140
0.404468030 0.602013510 0.417426190
0.224947210 0.510483820 0.555369600
0.169291820 0.427471250 0.678614170
0.220929220 0.361797490 0.522817390
0.587913160 0.356299230 0.427210980
0.576735370 0.233678020 0.292333250
0.654304890 0.476200730 0.460948840
0.645229980 0.584936330 0.598429500
0.614849250 0.610945610 0.408955520
0.333475940 0.587171090 0.607943200
0.277323620 0.504927480 0.524731060
0.406119620 0.646421560 0.512521280
0.404827850 0.652941750 0.329657440
0.616546350 0.307253180 0.495255640
0.610572670 0.431389070 0.432238460
0.592034730 0.195042850 0.386603810
0.606465210 0.196673850 0.212454770
0.205333670 0.431800850 0.586782440
0.222151050 0.374177830 0.409231100
0.121782690 0.475794010 0.671466690
0.638761830 0.557278020 0.487724920
0.625948730 0.591846770 0.298855820
0.698021540 0.604632020 0.634452670
0.348817870 0.519465800 0.371590920
0.324332380 0.597060380 0.399626790
0.357253530 0.619304810 0.594889500
0.358540110 0.409931890 0.519577510
0.349189520 0.432873080 0.632576990
0.397576030 0.461907150 0.576366960
0.485362100 0.572063590 0.410386520
0.452156040 0.513826960 0.350193990
0.454543640 0.510244830 0.468602880
0.431354080 0.675748590 0.522822910
0.433169160 0.661713900 0.300869010
0.219194310 0.556171700 0.633359050
0.199457370 0.537073200 0.477643430
0.156404340 0.355746500 0.686768420
0.192330220 0.451791050 0.760535370
0.266858990 0.340098260 0.547749410
0.187799140 0.308372160 0.543126810
0.248584360 0.398159510 0.381291720
0.193675690 0.384825140 0.375230140
0.121591720 0.523375250 0.695227970
0.099115350 0.469843540 0.621686120
0.573279450 0.354526870 0.264295990
0.628024510 0.327902080 0.290652850
0.614996160 0.260119290 0.477763610
0.509538050 0.398019170 0.419287460
0.527445790 0.386504710 0.531372100
0.511875450 0.316122010 0.466230030
0.506510630 0.169959370 0.264044380
0.506609520 0.247241520 0.205329200
0.495423580 0.245986210 0.321426740
0.594693620 0.146696230 0.384355430
0.593255280 0.192667040 0.153719290
0.676303230 0.447401800 0.541531870
0.686022720 0.475789410 0.384246450
0.617759760 0.647088120 0.605054200
0.628910050 0.531914440 0.660256960
0.565189300 0.610045880 0.416635740
0.631856670 0.679725350 0.427127000
0.609622140 0.553138030 0.269338230
0.657619000 0.595213940 0.275053410
0.719416960 0.567535710 0.652463670
0.714999280 0.643761760 0.607404170
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)
0.34927506 0.55990580 0.42162039
0.36187125 0.45092811 0.56807823
0.45358679 0.54442329 0.41116190
0.59270100 0.32276569 0.31025089
0.52867090 0.36503379 0.46386789
0.51584427 0.22307401 0.26869990
0.33019119 0.52686304 0.53267114
0.40446803 0.60201351 0.41742619
0.22494721 0.51048382 0.55536960
0.16929182 0.42747125 0.67861417
0.22092922 0.36179749 0.52281739
0.58791316 0.35629923 0.42721098
0.57673537 0.23367802 0.29233325
0.65430489 0.47620073 0.46094884
0.64522998 0.58493633 0.59842950
0.61484925 0.61094561 0.40895552
0.33347594 0.58717109 0.60794320
0.27732362 0.50492748 0.52473106
0.40611962 0.64642156 0.51252128
0.40482785 0.65294175 0.32965744
0.61654635 0.30725318 0.49525564
0.61057267 0.43138907 0.43223846
0.59203473 0.19504285 0.38660381
0.60646521 0.19667385 0.21245477
0.20533367 0.43180085 0.58678244
0.22215105 0.37417783 0.40923110
0.12178269 0.47579401 0.67146669
0.63876183 0.55727802 0.48772492
0.62594873 0.59184677 0.29885582
0.69802154 0.60463202 0.63445267
0.34881787 0.51946580 0.37159092
0.32433238 0.59706038 0.39962679
0.35725353 0.61930481 0.59488950
0.35854011 0.40993189 0.51957751
0.34918952 0.43287308 0.63257699
0.39757603 0.46190715 0.57636696
0.48536210 0.57206359 0.41038652
0.45215604 0.51382696 0.35019399
0.45454364 0.51024483 0.46860288
0.43135408 0.67574859 0.52282291
0.43316916 0.66171390 0.30086901
0.21919431 0.55617170 0.63335905
0.19945737 0.53707320 0.47764343
0.15640434 0.35574650 0.68676842
0.19233022 0.45179105 0.76053537
0.26685899 0.34009826 0.54774941
0.18779914 0.30837216 0.54312681
0.24858436 0.39815951 0.38129172
0.19367569 0.38482514 0.37523014
0.12159172 0.52337525 0.69522797
0.09911535 0.46984354 0.62168612
0.57327945 0.35452687 0.26429599
0.62802451 0.32790208 0.29065285
0.61499616 0.26011929 0.47776361
0.50953805 0.39801917 0.41928746
0.52744579 0.38650471 0.53137210
0.51187545 0.31612201 0.46623003
0.50651063 0.16995937 0.26404438
0.50660952 0.24724152 0.20532920
0.49542358 0.24598621 0.32142674
0.59469362 0.14669623 0.38435543
0.59325528 0.19266704 0.15371929
0.67630323 0.44740180 0.54153187
0.68602272 0.47578941 0.38424645
0.61775976 0.64708812 0.60505420
0.62891005 0.53191444 0.66025696
0.56518930 0.61004588 0.41663574
0.63185667 0.67972535 0.42712700
0.60962214 0.55313803 0.26933823
0.65761900 0.59521394 0.27505341
0.71941696 0.56753571 0.65246367
0.71499928 0.64376176 0.60740417
position of ions in cartesian coordinates (Angst):
10.47825180 11.19811600 6.32430585
10.85613750 9.01856220 8.52117345
13.60760370 10.88846580 6.16742850
17.78103000 6.45531380 4.65376335
15.86012700 7.30067580 6.95801835
15.47532810 4.46148020 4.03049850
9.90573570 10.53726080 7.99006710
12.13404090 12.04027020 6.26139285
6.74841630 10.20967640 8.33054400
5.07875460 8.54942500 10.17921255
6.62787660 7.23594980 7.84226085
17.63739480 7.12598460 6.40816470
17.30206110 4.67356040 4.38499875
19.62914670 9.52401460 6.91423260
19.35689940 11.69872660 8.97644250
18.44547750 12.21891220 6.13433280
10.00427820 11.74342180 9.11914800
8.31970860 10.09854960 7.87096590
12.18358860 12.92843120 7.68781920
12.14483550 13.05883500 4.94486160
18.49639050 6.14506360 7.42883460
18.31718010 8.62778140 6.48357690
17.76104190 3.90085700 5.79905715
18.19395630 3.93347700 3.18682155
6.16001010 8.63601700 8.80173660
6.66453150 7.48355660 6.13846650
3.65348070 9.51588020 10.07200035
19.16285490 11.14556040 7.31587380
18.77846190 11.83693540 4.48283730
20.94064620 12.09264040 9.51679005
10.46453610 10.38931600 5.57386380
9.72997140 11.94120760 5.99440185
10.71760590 12.38609620 8.92334250
10.75620330 8.19863780 7.79366265
10.47568560 8.65746160 9.48865485
11.92728090 9.23814300 8.64550440
14.56086300 11.44127180 6.15579780
13.56468120 10.27653920 5.25290985
13.63630920 10.20489660 7.02904320
12.94062240 13.51497180 7.84234365
12.99507480 13.23427800 4.51303515
6.57582930 11.12343400 9.50038575
5.98372110 10.74146400 7.16465145
4.69213020 7.11493000 10.30152630
5.76990660 9.03582100 11.40803055
8.00576970 6.80196520 8.21624115
5.63397420 6.16744320 8.14690215
7.45753080 7.96319020 5.71937580
5.81027070 7.69650280 5.62845210
3.64775160 10.46750500 10.42841955
2.97346050 9.39687080 9.32529180
17.19838350 7.09053740 3.96443985
18.84073530 6.55804160 4.35979275
18.44988480 5.20238580 7.16645415
15.28614150 7.96038340 6.28931190
15.82337370 7.73009420 7.97058150
15.35626350 6.32244020 6.99345045
15.19531890 3.39918740 3.96066570
15.19828560 4.94483040 3.07993800
14.86270740 4.91972420 4.82140110
17.84080860 2.93392460 5.76533145
17.79765840 3.85334080 2.30578935
20.28909690 8.94803600 8.12297805
20.58068160 9.51578820 5.76369675
18.53279280 12.94176240 9.07581300
18.86730150 10.63828880 9.90385440
16.95567900 12.20091760 6.24953610
18.95570010 13.59450700 6.40690500
18.28866420 11.06276060 4.04007345
19.72857000 11.90427880 4.12580115
21.58250880 11.35071420 9.78695505
21.44997840 12.87523520 9.11106255
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2381
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) : 0.1616699E+04 (-0.4227477E+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 = 14260.73736462
-Hartree energ DENC = -19779.40747186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60181069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02123953
eigenvalues EBANDS = -934.06173766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.69867845 eV
energy without entropy = 1616.71991797 energy(sigma->0) = 1616.70575829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320530E+04 (-0.1243365E+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 = 14260.73736462
-Hartree energ DENC = -19779.40747186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60181069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05092131
eigenvalues EBANDS = -2254.66342367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.16915328 eV
energy without entropy = 296.11823197 energy(sigma->0) = 296.15217951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542177E+03 (-0.6506601E+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 = 14260.73736462
-Hartree energ DENC = -19779.40747186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60181069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01633015
eigenvalues EBANDS = -2908.84656698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.04858119 eV
energy without entropy = -358.06491134 energy(sigma->0) = -358.05402457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7546537E+02 (-0.7516199E+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 = 14260.73736462
-Hartree energ DENC = -19779.40747186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60181069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041361
eigenvalues EBANDS = -2984.32601737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51394812 eV
energy without entropy = -433.54436173 energy(sigma->0) = -433.52408599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711463E+01 (-0.1708592E+01)
number of electron 183.9999965 magnetization
augmentation part 8.2942694 magnetization
Broyden mixing:
rms(total) = 0.42653E+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 = 14260.73736462
-Hartree energ DENC = -19779.40747186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60181069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03061090
eigenvalues EBANDS = -2986.03767756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22541102 eV
energy without entropy = -435.25602192 energy(sigma->0) = -435.23561466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608052E+02 (-0.1504562E+02)
number of electron 183.9999964 magnetization
augmentation part 6.3957071 magnetization
Broyden mixing:
rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.21203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20206.39260559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95153817
PAW double counting = 10125.64064201 -9980.15770899
entropy T*S EENTRO = 0.04372683
eigenvalues EBANDS = -2533.20955245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14488979 eV
energy without entropy = -389.18861663 energy(sigma->0) = -389.15946540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3526797E+01 (-0.1240981E+01)
number of electron 183.9999964 magnetization
augmentation part 6.1021496 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20346.63745065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17068465
PAW double counting = 15026.29450388 -14881.52995702
entropy T*S EENTRO = 0.04559113
eigenvalues EBANDS = -2396.94053503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61809281 eV
energy without entropy = -385.66368394 energy(sigma->0) = -385.63328985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1449160E+01 (-0.2566097E+00)
number of electron 183.9999964 magnetization
augmentation part 6.1975994 magnetization
Broyden mixing:
rms(total) = 0.43148E+00 rms(broyden)= 0.43140E+00
rms(prec ) = 0.45031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.2546 1.0718 1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20417.52457624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18567157
PAW double counting = 17251.58329907 -17107.02943879
entropy T*S EENTRO = 0.02756385
eigenvalues EBANDS = -2328.39052274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16893306 eV
energy without entropy = -384.19649691 energy(sigma->0) = -384.17812101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5604461E+00 (-0.9293032E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1691324 magnetization
Broyden mixing:
rms(total) = 0.11328E+00 rms(broyden)= 0.11309E+00
rms(prec ) = 0.13333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
2.3036 1.1094 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20497.37241962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33685447
PAW double counting = 18906.35088442 -18762.09411408
entropy T*S EENTRO = 0.02451442
eigenvalues EBANDS = -2251.83327681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60848698 eV
energy without entropy = -383.63300140 energy(sigma->0) = -383.61665846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7035792E-01 (-0.2233105E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1589241 magnetization
Broyden mixing:
rms(total) = 0.87944E-01 rms(broyden)= 0.87711E-01
rms(prec ) = 0.10402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
2.2505 1.3542 1.0262 1.0262 0.5644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20515.80973703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90255338
PAW double counting = 19005.50206097 -18861.21639497
entropy T*S EENTRO = 0.04407669
eigenvalues EBANDS = -2233.93975831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53812906 eV
energy without entropy = -383.58220575 energy(sigma->0) = -383.55282129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2485069E-01 (-0.6952730E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1548572 magnetization
Broyden mixing:
rms(total) = 0.66471E-01 rms(broyden)= 0.66279E-01
rms(prec ) = 0.82351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
1.9755 1.9755 1.1510 1.1510 0.9178 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20527.65039670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13312377
PAW double counting = 18992.74790991 -18848.41250765
entropy T*S EENTRO = 0.04448895
eigenvalues EBANDS = -2222.35496686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51327837 eV
energy without entropy = -383.55776732 energy(sigma->0) = -383.52810802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1392624E-01 (-0.1955182E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1552535 magnetization
Broyden mixing:
rms(total) = 0.50177E-01 rms(broyden)= 0.49987E-01
rms(prec ) = 0.62085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
2.1618 2.1618 1.2111 1.2111 1.0268 0.7167 0.3840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20544.57527696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44535029
PAW double counting = 18977.83625004 -18833.43499210
entropy T*S EENTRO = 0.04190922
eigenvalues EBANDS = -2205.79166284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49935213 eV
energy without entropy = -383.54126135 energy(sigma->0) = -383.51332187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8535739E-02 (-0.2000505E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1536019 magnetization
Broyden mixing:
rms(total) = 0.52084E-01 rms(broyden)= 0.52025E-01
rms(prec ) = 0.61911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
2.5803 2.5803 1.0851 1.0851 0.9019 0.9019 0.6394 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20556.98001839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68861236
PAW double counting = 18982.95395589 -18838.52774201
entropy T*S EENTRO = 0.04579190
eigenvalues EBANDS = -2193.65048636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49081639 eV
energy without entropy = -383.53660829 energy(sigma->0) = -383.50608035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1905301E-02 (-0.7329548E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1512668 magnetization
Broyden mixing:
rms(total) = 0.59143E-01 rms(broyden)= 0.58928E-01
rms(prec ) = 0.67231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
2.7362 2.7362 1.0328 1.0328 1.0902 1.0902 0.9308 0.4218 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20568.29424619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85914213
PAW double counting = 18957.47954573 -18813.02496361
entropy T*S EENTRO = 0.04579578
eigenvalues EBANDS = -2182.53325514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48891109 eV
energy without entropy = -383.53470686 energy(sigma->0) = -383.50417635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4749261E-04 (-0.3919871E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1481624 magnetization
Broyden mixing:
rms(total) = 0.25774E-01 rms(broyden)= 0.25466E-01
rms(prec ) = 0.31117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
3.1388 2.5773 1.1486 1.1486 0.9256 0.9256 0.9178 0.9178 0.4360 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20575.46406099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95169544
PAW double counting = 18943.33626391 -18798.87119098
entropy T*S EENTRO = 0.04401976
eigenvalues EBANDS = -2175.46475594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48895858 eV
energy without entropy = -383.53297834 energy(sigma->0) = -383.50363183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8001771E-02 (-0.4517364E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1492258 magnetization
Broyden mixing:
rms(total) = 0.13714E-01 rms(broyden)= 0.13645E-01
rms(prec ) = 0.18599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
3.2349 2.4955 1.0745 1.0745 1.1271 1.1271 1.0361 0.8063 0.8063 0.4388
0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20580.71253958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00371623
PAW double counting = 18933.32398281 -18788.85312041
entropy T*S EENTRO = 0.04473969
eigenvalues EBANDS = -2170.28280932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49696035 eV
energy without entropy = -383.54170004 energy(sigma->0) = -383.51187358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7692358E-02 (-0.1487019E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1489416 magnetization
Broyden mixing:
rms(total) = 0.86305E-02 rms(broyden)= 0.86284E-02
rms(prec ) = 0.13432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
4.0349 2.4922 1.8382 1.0658 1.0658 1.1635 0.9875 0.9875 0.9100 0.8296
0.4391 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20584.30389771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03836863
PAW double counting = 18936.19999012 -18791.73009364
entropy T*S EENTRO = 0.04495542
eigenvalues EBANDS = -2166.73304576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50465271 eV
energy without entropy = -383.54960813 energy(sigma->0) = -383.51963785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1433132E-01 (-0.3189588E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1486526 magnetization
Broyden mixing:
rms(total) = 0.10912E-01 rms(broyden)= 0.10889E-01
rms(prec ) = 0.12958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
4.6412 2.5348 2.1993 1.1078 1.1078 1.2139 1.0629 1.0629 0.9649 0.7759
0.7759 0.4382 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20592.60418826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09137611
PAW double counting = 18924.19261556 -18779.71638940
entropy T*S EENTRO = 0.04590251
eigenvalues EBANDS = -2158.50737077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51898403 eV
energy without entropy = -383.56488654 energy(sigma->0) = -383.53428487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7280361E-02 (-0.1512734E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1481516 magnetization
Broyden mixing:
rms(total) = 0.82688E-02 rms(broyden)= 0.82657E-02
rms(prec ) = 0.96115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
5.0922 2.4349 2.4349 1.2523 1.2523 1.2007 1.0310 1.0310 0.9101 0.9101
0.7158 0.7158 0.4384 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20595.61355564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10640350
PAW double counting = 18922.71863235 -18778.24360766
entropy T*S EENTRO = 0.04678927
eigenvalues EBANDS = -2155.51999644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52626439 eV
energy without entropy = -383.57305367 energy(sigma->0) = -383.54186082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5400389E-02 (-0.4112064E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1481392 magnetization
Broyden mixing:
rms(total) = 0.64483E-02 rms(broyden)= 0.64436E-02
rms(prec ) = 0.74556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
5.2414 2.5816 2.5816 1.5231 1.5231 0.9497 0.9497 1.1095 1.1095 0.9841
0.7718 0.7718 0.7458 0.4384 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20596.91589866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10440691
PAW double counting = 18924.66516511 -18780.18984134
entropy T*S EENTRO = 0.04774090
eigenvalues EBANDS = -2154.22230793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53166478 eV
energy without entropy = -383.57940569 energy(sigma->0) = -383.54757842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.5318719E-02 (-0.6934908E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1481741 magnetization
Broyden mixing:
rms(total) = 0.59098E-02 rms(broyden)= 0.58894E-02
rms(prec ) = 0.72310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
5.1682 2.6179 2.6179 1.5155 1.5155 0.9715 0.9715 1.1140 1.1140 0.9620
0.7820 0.7820 0.7832 0.4384 0.2886 0.4341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20597.79317360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09881933
PAW double counting = 18929.44349364 -18784.96840532
entropy T*S EENTRO = 0.04955853
eigenvalues EBANDS = -2153.34634630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53698350 eV
energy without entropy = -383.58654203 energy(sigma->0) = -383.55350301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1683621E-03 (-0.1839639E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1482714 magnetization
Broyden mixing:
rms(total) = 0.67104E-02 rms(broyden)= 0.67066E-02
rms(prec ) = 0.80727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
5.1535 2.6427 2.6427 1.5260 1.5260 0.9654 0.9654 1.1199 1.1199 0.9615
0.7770 0.7770 0.7832 0.4384 0.2886 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20597.77706995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10003847
PAW double counting = 18929.90602406 -18785.43119977
entropy T*S EENTRO = 0.04923595
eigenvalues EBANDS = -2153.36291412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53681514 eV
energy without entropy = -383.58605109 energy(sigma->0) = -383.55322713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2281332E-03 (-0.9118730E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1482643 magnetization
Broyden mixing:
rms(total) = 0.74359E-02 rms(broyden)= 0.74353E-02
rms(prec ) = 0.88951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
5.1678 2.6319 2.6319 1.0529 1.4928 1.4928 1.1182 1.1182 0.9671 0.9671
0.9324 0.8369 0.7671 0.7671 0.7362 0.7362 0.4383 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20597.82136555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09992067
PAW double counting = 18930.24274608 -18785.76823252
entropy T*S EENTRO = 0.04945094
eigenvalues EBANDS = -2153.31863312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53704327 eV
energy without entropy = -383.58649421 energy(sigma->0) = -383.55352692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.7800150E-03 (-0.1649858E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1482884 magnetization
Broyden mixing:
rms(total) = 0.49027E-02 rms(broyden)= 0.48977E-02
rms(prec ) = 0.59297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
6.5340 3.1613 1.6357 2.4542 1.8122 1.2056 1.2056 0.9459 0.9459 1.2126
1.2126 1.0498 1.0498 0.7515 0.7515 0.7114 0.7114 0.4383 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20597.90395729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09839234
PAW double counting = 18930.23779060 -18785.76272988
entropy T*S EENTRO = 0.04846408
eigenvalues EBANDS = -2153.23485336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53782329 eV
energy without entropy = -383.58628737 energy(sigma->0) = -383.55397798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3723123E-02 (-0.9026089E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1484143 magnetization
Broyden mixing:
rms(total) = 0.65411E-02 rms(broyden)= 0.65340E-02
rms(prec ) = 0.69024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
6.5304 3.1431 1.6805 2.4550 1.8460 1.2117 1.2117 0.9514 0.9514 1.1934
1.1934 1.0401 1.0401 0.7470 0.7470 0.7040 0.7040 0.4383 0.2886 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.71069670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09418826
PAW double counting = 18931.04916071 -18786.57260186
entropy T*S EENTRO = 0.04659968
eigenvalues EBANDS = -2152.42726673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54154641 eV
energy without entropy = -383.58814609 energy(sigma->0) = -383.55707964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7355149E-04 (-0.2161278E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1483025 magnetization
Broyden mixing:
rms(total) = 0.82129E-02 rms(broyden)= 0.82120E-02
rms(prec ) = 0.85344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
6.5900 3.0974 1.7583 2.4390 1.6970 1.1485 1.1485 1.2166 1.2166 1.0654
1.0654 0.9427 0.9427 0.6975 0.6975 0.6983 0.6983 0.4383 0.2886 0.3553
0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.70674229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09434878
PAW double counting = 18931.00055433 -18786.52400190
entropy T*S EENTRO = 0.04641068
eigenvalues EBANDS = -2152.43125978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54161996 eV
energy without entropy = -383.58803064 energy(sigma->0) = -383.55709019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1100620E-03 (-0.4596831E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1482954 magnetization
Broyden mixing:
rms(total) = 0.78385E-02 rms(broyden)= 0.78383E-02
rms(prec ) = 0.81393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
6.6810 2.0054 3.0560 2.4080 1.2195 1.2195 1.8173 1.0540 1.0540 1.1838
1.1838 1.0209 1.0209 0.8767 0.8767 0.7680 0.7680 0.6951 0.6951 0.4383
0.2886 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.71301143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09488773
PAW double counting = 18930.72549919 -18786.24891954
entropy T*S EENTRO = 0.04622607
eigenvalues EBANDS = -2152.42526214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54150990 eV
energy without entropy = -383.58773597 energy(sigma->0) = -383.55691859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6974166E-04 (-0.3013885E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1482953 magnetization
Broyden mixing:
rms(total) = 0.54063E-02 rms(broyden)= 0.54021E-02
rms(prec ) = 0.57591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
6.7659 2.0882 3.0397 2.3699 1.4244 1.4244 1.5672 1.3340 1.3340 1.1390
1.1390 1.0207 1.0207 0.9327 0.9327 0.7936 0.7936 0.7221 0.7221 0.2886
0.4386 0.4525 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.71406686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09570763
PAW double counting = 18929.99936890 -18785.52273343
entropy T*S EENTRO = 0.04544250
eigenvalues EBANDS = -2152.42436861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54157964 eV
energy without entropy = -383.58702215 energy(sigma->0) = -383.55672714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7145747E-03 (-0.6873519E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1482660 magnetization
Broyden mixing:
rms(total) = 0.34808E-02 rms(broyden)= 0.34775E-02
rms(prec ) = 0.37052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
7.1874 3.3479 2.1474 2.4236 1.6521 1.6521 1.8766 1.3072 1.3072 1.0065
1.0065 1.0779 1.0779 1.1715 1.0979 0.8227 0.8227 0.8736 0.6515 0.6515
0.6481 0.4383 0.2886 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.73596927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09431917
PAW double counting = 18929.61477368 -18785.13789572
entropy T*S EENTRO = 0.04468202
eigenvalues EBANDS = -2152.40127431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54229422 eV
energy without entropy = -383.58697623 energy(sigma->0) = -383.55718822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1861767E-02 (-0.9438653E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1482660 magnetization
Broyden mixing:
rms(total) = 0.17097E-02 rms(broyden)= 0.17036E-02
rms(prec ) = 0.19111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
7.7727 3.8311 2.1765 2.3658 2.3658 1.6595 1.6595 1.4698 1.4698 1.2576
1.2576 1.0421 1.0421 1.0480 1.0480 0.8048 0.8048 0.9021 0.8667 0.6903
0.6903 0.2886 0.4384 0.5335 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.85989882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09150527
PAW double counting = 18930.68502923 -18786.20814485
entropy T*S EENTRO = 0.04395058
eigenvalues EBANDS = -2152.27566762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54415598 eV
energy without entropy = -383.58810657 energy(sigma->0) = -383.55880618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1270573E-02 (-0.1219562E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1483030 magnetization
Broyden mixing:
rms(total) = 0.21844E-02 rms(broyden)= 0.21787E-02
rms(prec ) = 0.22501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
8.1325 4.5240 2.1812 2.5291 2.5291 1.6198 1.6198 1.6777 1.6777 1.1329
1.1329 0.9902 0.9902 1.0423 1.0423 0.8198 0.8198 0.9765 0.9765 0.9187
0.6807 0.6807 0.2886 0.4384 0.5836 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.87026085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08848443
PAW double counting = 18930.61386198 -18786.13679333
entropy T*S EENTRO = 0.04323367
eigenvalues EBANDS = -2152.26302267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54542656 eV
energy without entropy = -383.58866023 energy(sigma->0) = -383.55983778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4120039E-03 (-0.5998966E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1482657 magnetization
Broyden mixing:
rms(total) = 0.24229E-02 rms(broyden)= 0.24220E-02
rms(prec ) = 0.24672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
8.1191 4.5832 2.1817 2.5525 2.5525 1.6129 1.6129 1.7531 1.7531 1.1408
1.1408 0.9721 0.9721 1.0613 1.0613 1.0157 1.0157 0.8005 0.8005 0.7690
0.7690 0.6460 0.6460 0.2886 0.4384 0.4539 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.85087617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08744604
PAW double counting = 18930.28517898 -18785.80819095
entropy T*S EENTRO = 0.04290438
eigenvalues EBANDS = -2152.28137106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54583856 eV
energy without entropy = -383.58874295 energy(sigma->0) = -383.56014002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1272364E-03 (-0.9172103E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1482301 magnetization
Broyden mixing:
rms(total) = 0.20399E-02 rms(broyden)= 0.20397E-02
rms(prec ) = 0.20805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
8.2768 4.7780 2.1815 2.5940 2.5940 1.6126 1.6126 1.8493 1.8493 1.1560
1.1560 1.2183 1.2183 0.9806 0.9806 1.0531 1.0531 0.8122 0.8122 0.8459
0.8459 0.8022 0.6913 0.6913 0.2886 0.4384 0.5632 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.83727794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08741247
PAW double counting = 18929.90326167 -18785.42623714
entropy T*S EENTRO = 0.04277266
eigenvalues EBANDS = -2152.29496773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54596580 eV
energy without entropy = -383.58873846 energy(sigma->0) = -383.56022335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1719240E-03 (-0.8380729E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1482381 magnetization
Broyden mixing:
rms(total) = 0.14697E-02 rms(broyden)= 0.14687E-02
rms(prec ) = 0.14877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
8.5390 5.3318 2.1813 2.8787 2.6277 1.6099 1.6099 2.2374 1.4334 1.4334
1.5254 1.1568 1.1568 0.9922 0.9922 1.1092 1.1092 0.8925 0.8925 0.7942
0.7942 0.8035 0.8035 0.6830 0.6830 0.2886 0.4384 0.5493 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.83387805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08707850
PAW double counting = 18929.57790253 -18785.10083372
entropy T*S EENTRO = 0.04267185
eigenvalues EBANDS = -2152.29814905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54613772 eV
energy without entropy = -383.58880957 energy(sigma->0) = -383.56036167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8658353E-04 (-0.3875728E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1482352 magnetization
Broyden mixing:
rms(total) = 0.14135E-02 rms(broyden)= 0.14134E-02
rms(prec ) = 0.14271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
8.5904 5.3588 2.1813 2.8435 2.8435 1.6132 1.6132 2.0913 1.5439 1.5439
1.4674 1.1160 1.1160 0.9769 0.9769 1.1092 1.1092 0.9168 0.9168 0.7779
0.7779 0.8419 0.8419 0.7381 0.6896 0.6896 0.2886 0.4384 0.5561 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.83971508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08730679
PAW double counting = 18929.49463511 -18785.01760566
entropy T*S EENTRO = 0.04268572
eigenvalues EBANDS = -2152.29260141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54622431 eV
energy without entropy = -383.58891003 energy(sigma->0) = -383.56045288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1797518E-04 (-0.1090686E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1482229 magnetization
Broyden mixing:
rms(total) = 0.14246E-02 rms(broyden)= 0.14244E-02
rms(prec ) = 0.14436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
8.5939 5.4078 2.1812 2.8997 2.8997 1.6117 1.6117 2.0825 1.5767 1.5767
1.3723 1.3723 1.4301 1.0750 1.0750 0.9493 0.9493 1.0630 1.0630 0.7963
0.7963 0.8249 0.8249 0.8030 0.8030 0.6820 0.6820 0.2886 0.4384 0.5520
0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.84100168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08738902
PAW double counting = 18929.46314897 -18784.98614442
entropy T*S EENTRO = 0.04266789
eigenvalues EBANDS = -2152.29137227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54624228 eV
energy without entropy = -383.58891017 energy(sigma->0) = -383.56046491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3311854E-04 (-0.1221387E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1482092 magnetization
Broyden mixing:
rms(total) = 0.99348E-03 rms(broyden)= 0.99340E-03
rms(prec ) = 0.10172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
8.6772 5.5645 2.1811 2.8514 2.8514 1.6084 1.6084 2.1370 2.1370 1.6693
1.6693 1.4716 1.4716 1.0523 1.0523 1.0866 1.0866 0.9252 0.9252 0.7927
0.7927 0.8756 0.7963 0.7963 0.8100 0.8100 0.6877 0.6877 0.2886 0.4384
0.5532 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.84389149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08751009
PAW double counting = 18929.56783559 -18785.09094560
entropy T*S EENTRO = 0.04269297
eigenvalues EBANDS = -2152.28854717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54627540 eV
energy without entropy = -383.58896837 energy(sigma->0) = -383.56050639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2109755E-04 (-0.1179229E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1481930 magnetization
Broyden mixing:
rms(total) = 0.62899E-03 rms(broyden)= 0.62876E-03
rms(prec ) = 0.66017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
8.7310 5.6034 2.1810 2.9339 2.9339 2.3186 2.3186 2.2515 1.6079 1.6079
1.3579 1.3579 1.3801 1.0279 1.0279 1.0175 1.0175 0.9800 0.9800 0.7935
0.7935 0.9131 0.9131 0.9175 0.9175 0.8666 0.7594 0.6845 0.6845 0.2886
0.4384 0.5528 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.85172466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08756265
PAW double counting = 18929.78723184 -18785.31042566
entropy T*S EENTRO = 0.04279214
eigenvalues EBANDS = -2152.28080304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54629650 eV
energy without entropy = -383.58908864 energy(sigma->0) = -383.56056055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8421321E-05 (-0.2082871E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1481930 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.73736462
-Hartree energ DENC = -20598.85287051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08748774
PAW double counting = 18929.81357238 -18785.33676981
entropy T*S EENTRO = 0.04285806
eigenvalues EBANDS = -2152.27965300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54630492 eV
energy without entropy = -383.58916298 energy(sigma->0) = -383.56059094
--------------------------------------------------------------------------------------------------------
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 -57.6056 2 -57.5259 3 -57.9107 4 -57.6926 5 -57.6225
6 -58.0314 7 -93.1728 8 -93.4735 9 -93.2949 10 -93.0107
11 -92.9636 12 -93.2320 13 -93.5955 14 -93.2595 15 -93.0279
16 -93.1053 17 -79.4752 18 -79.9202 19 -80.4071 20 -80.1618
21 -79.5525 22 -79.8964 23 -80.5109 24 -80.2860 25 -72.1787
26 -72.3579 27 -72.5011 28 -72.1150 29 -72.5406 30 -72.4266
31 -41.7090 32 -41.6300 33 -43.5338 34 -41.3371 35 -41.2841
36 -41.3705 37 -41.7040 38 -41.7198 39 -41.6734 40 -44.7637
41 -44.5888 42 -40.0511 43 -39.9513 44 -40.0114 45 -40.0065
46 -39.9166 47 -39.9954 48 -43.0692 49 -43.0848 50 -43.1974
51 -43.2107 52 -41.8174 53 -41.7219 54 -43.6283 55 -41.4453
56 -41.3863 57 -41.4607 58 -41.8147 59 -41.8668 60 -41.7993
61 -44.8217 62 -44.7195 63 -40.0435 64 -39.9789 65 -40.0825
66 -40.0531 67 -40.0710 68 -40.0991 69 -43.2502 70 -43.2384
71 -43.1409 72 -43.1484
E-fermi : -5.3504 XC(G=0): -1.0471 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0696 2.00000
2 -24.9199 2.00000
3 -24.5034 2.00000
4 -24.4145 2.00000
5 -24.2425 2.00000
6 -24.2101 2.00000
7 -23.7153 2.00000
8 -23.6835 2.00000
9 -20.7492 2.00000
10 -20.6875 2.00000
11 -20.5588 2.00000
12 -20.5017 2.00000
13 -19.7640 2.00000
14 -19.7391 2.00000
15 -17.3218 2.00000
16 -17.2142 2.00000
17 -16.8248 2.00000
18 -16.7314 2.00000
19 -16.4257 2.00000
20 -16.3502 2.00000
21 -13.7393 2.00000
22 -13.7288 2.00000
23 -13.4491 2.00000
24 -13.3370 2.00000
25 -12.9758 2.00000
26 -12.9739 2.00000
27 -12.5372 2.00000
28 -12.4174 2.00000
29 -12.3983 2.00000
30 -12.3369 2.00000
31 -11.8039 2.00000
32 -11.7601 2.00000
33 -11.6378 2.00000
34 -11.6126 2.00000
35 -11.5470 2.00000
36 -11.4793 2.00000
37 -10.6920 2.00000
38 -10.6381 2.00000
39 -10.3087 2.00000
40 -10.2168 2.00000
41 -10.0247 2.00000
42 -9.9780 2.00000
43 -9.8787 2.00000
44 -9.8141 2.00000
45 -9.7937 2.00000
46 -9.7733 2.00000
47 -9.6960 2.00000
48 -9.6161 2.00000
49 -9.5364 2.00000
50 -9.4885 2.00000
51 -9.3736 2.00000
52 -9.3294 2.00000
53 -9.2746 2.00000
54 -9.1805 2.00000
55 -9.1543 2.00000
56 -9.1081 2.00000
57 -8.8365 2.00000
58 -8.8119 2.00000
59 -8.7412 2.00000
60 -8.6915 2.00000
61 -8.6252 2.00000
62 -8.4916 2.00000
63 -8.2869 2.00000
64 -8.2616 2.00000
65 -8.2022 2.00000
66 -8.1485 2.00000
67 -8.0247 2.00000
68 -8.0105 2.00000
69 -7.8543 2.00000
70 -7.7855 2.00000
71 -7.7171 2.00000
72 -7.5659 2.00000
73 -7.4731 2.00000
74 -7.3882 2.00000
75 -7.3086 2.00000
76 -7.2561 2.00000
77 -7.2088 2.00000
78 -7.1056 2.00000
79 -7.0819 2.00000
80 -7.0223 2.00000
81 -6.8799 2.00000
82 -6.8338 2.00000
83 -6.7256 2.00000
84 -6.6593 2.00000
85 -6.2633 2.00000
86 -6.2322 2.00000
87 -6.0358 2.00001
88 -6.0305 2.00002
89 -5.7489 2.01638
90 -5.5755 2.06747
91 -5.5279 2.01838
92 -5.4843 1.89774
93 -0.9269 -0.00000
94 -0.7403 -0.00000
95 -0.5131 -0.00000
96 -0.4689 -0.00000
97 -0.2960 -0.00000
98 -0.2717 -0.00000
99 -0.1116 -0.00000
100 -0.0610 -0.00000
101 0.0405 0.00000
102 0.1963 0.00000
103 0.2297 0.00000
104 0.2459 0.00000
105 0.2957 0.00000
106 0.3510 0.00000
107 0.3923 0.00000
108 0.4293 0.00000
109 0.4680 0.00000
110 0.4796 0.00000
111 0.5219 0.00000
112 0.5839 0.00000
113 0.5970 0.00000
114 0.6637 0.00000
115 0.7041 0.00000
116 0.7140 0.00000
117 0.7407 0.00000
118 0.7713 0.00000
119 0.8001 0.00000
120 0.8204 0.00000
121 0.8506 0.00000
122 0.8739 0.00000
123 0.9172 0.00000
124 0.9188 0.00000
125 0.9910 0.00000
126 1.0157 0.00000
127 1.0549 0.00000
128 1.0637 0.00000
129 1.0808 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
7.267 -3.081 0.019 -0.194 -0.115 0.002 -0.030 -0.018
-3.081 1.332 -0.014 0.155 0.084 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.004 0.137 0.005 -0.006
-0.194 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.004 -0.007 1.593 -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
-0.018 0.010 -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 2998.22618 5398.29402 5864.20473 961.99929 1027.55341 -825.47281
Hartree 5086.35031 7420.57364 8091.91628 728.21088 865.64355 -787.31315
E(xc) -724.01345 -723.55626 -724.01523 0.72334 0.40442 0.00758
Local -10065.13703-14781.10642-15960.95965 -1647.54001 -1880.27613 1625.49367
n-local -63.32245 -63.57358 -66.57974 0.25700 0.47848 1.20290
augment 10.06116 9.31217 11.93766 -2.13994 -0.59619 -0.50493
Kinetic 2733.87204 2716.08493 2758.98361 -41.36899 -13.13814 -13.19007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2004922 -11.2087504 -11.7495838 0.1415687 0.0693899 0.2231922
in kB -1.9939083 -1.9953784 -2.0916574 0.0252020 0.0123528 0.0397326
external PRESSURE = -2.0269814 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
-----------------------------------------------------------------------------------------------
0.822E+02 -.149E+02 0.117E+03 -.809E+02 0.147E+02 -.113E+03 -.135E+01 0.179E+00 -.337E+01 0.105E-02 0.370E-03 -.130E-03
-.323E+02 0.124E+03 -.749E+02 0.306E+02 -.122E+03 0.741E+02 0.173E+01 -.246E+01 0.785E+00 0.141E-02 0.185E-03 0.346E-03
-.593E+02 0.172E+02 0.418E+02 0.570E+02 -.154E+02 -.415E+02 0.227E+01 -.178E+01 -.353E+00 0.111E-02 0.172E-03 0.266E-04
-.584E+02 -.111E+02 0.121E+03 0.573E+02 0.961E+01 -.117E+03 0.112E+01 0.149E+01 -.326E+01 0.314E-03 0.467E-03 0.154E-03
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0.889E+02 0.756E+02 -.134E+03 -.893E+02 -.765E+02 0.136E+03 0.398E+00 0.865E+00 -.222E+01 -.819E-03 -.525E-03 0.219E-02
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0.205E+03 -.310E+02 -.700E+02 -.204E+03 0.214E+02 0.793E+02 -.326E+00 0.962E+01 -.931E+01 -.172E-02 0.742E-03 0.560E-03
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0.182E+02 0.434E+02 0.689E+02 -.183E+02 -.472E+02 -.725E+02 0.119E+00 0.384E+01 0.360E+01 0.264E-03 0.388E-04 -.113E-03
0.640E+02 -.534E+02 0.447E+02 -.676E+02 0.569E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.159E-03 0.148E-03 -.630E-04
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0.826E+00 0.711E+02 0.275E+02 -.131E+01 -.751E+02 -.310E+02 0.483E+00 0.404E+01 0.351E+01 0.354E-03 0.179E-04 0.445E-04
0.114E+02 0.432E+02 -.715E+02 -.132E+02 -.450E+02 0.762E+02 0.185E+01 0.179E+01 -.474E+01 0.337E-03 0.209E-04 0.144E-03
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0.291E+02 -.470E+02 -.378E+02 -.294E+02 0.489E+02 0.402E+02 0.311E+00 -.192E+01 -.241E+01 0.168E-03 0.481E-03 0.178E-03
0.511E+02 -.357E+02 0.375E+02 -.527E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 -.493E-04 0.499E-03 -.228E-03
0.317E+02 0.505E+02 -.233E+02 -.326E+02 -.535E+02 0.236E+02 0.820E+00 0.299E+01 -.286E+00 -.178E-03 -.342E-03 0.270E-03
0.161E+01 -.343E+01 -.554E+02 -.165E+00 0.442E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.168E-03 0.755E-04 0.485E-03
-.191E+02 0.490E+02 -.137E+02 0.219E+02 -.499E+02 0.145E+02 -.284E+01 0.908E+00 -.779E+00 0.539E-03 -.322E-03 0.238E-03
0.389E+02 0.563E+02 -.502E+01 -.410E+02 -.585E+02 0.565E+01 0.205E+01 0.225E+01 -.628E+00 -.190E-03 -.537E-03 0.125E-03
-.360E+02 -.111E+02 0.613E+02 0.416E+02 0.144E+02 -.643E+02 -.565E+01 -.330E+01 0.299E+01 0.858E-03 0.438E-03 -.644E-03
0.826E+02 0.106E+01 0.624E+02 -.887E+02 0.339E+00 -.660E+02 0.602E+01 -.140E+01 0.364E+01 -.809E-03 0.169E-03 -.725E-03
0.329E+02 -.778E+02 -.371E+02 -.329E+02 0.845E+02 0.397E+02 0.702E-01 -.674E+01 -.262E+01 -.220E-03 0.578E-03 0.244E-03
0.828E+02 0.402E+01 0.468E+02 -.877E+02 -.491E+01 -.521E+02 0.487E+01 0.887E+00 0.523E+01 -.622E-03 0.539E-04 -.292E-03
0.211E+02 -.355E+02 0.665E+02 -.238E+02 0.386E+02 -.698E+02 0.273E+01 -.306E+01 0.328E+01 0.747E-04 0.129E-03 0.165E-04
-.815E+02 -.524E+01 0.434E+02 0.865E+02 0.575E+01 -.448E+02 -.506E+01 -.515E+00 0.143E+01 0.442E-04 0.119E-03 0.489E-04
-.302E+02 0.100E+03 -.195E+02 0.299E+02 -.108E+03 0.175E+02 0.257E+00 0.781E+01 0.200E+01 0.378E-04 -.541E-04 0.116E-04
0.449E+02 -.227E+02 0.288E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.323E+01 0.322E+01 0.209E-03 0.112E-03 0.386E-04
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.198E+00 -.210E+01 -.496E+01 0.188E-03 0.123E-03 0.333E-04
0.480E+02 0.586E+02 -.202E+02 -.505E+02 -.633E+02 0.204E+02 0.248E+01 0.474E+01 -.230E+00 0.157E-03 0.702E-04 0.514E-04
0.379E+02 0.742E+02 0.153E+02 -.393E+02 -.794E+02 -.156E+02 0.142E+01 0.518E+01 0.340E+00 0.118E-03 0.158E-04 0.170E-04
0.369E+02 -.892E+01 0.669E+02 -.383E+02 0.113E+02 -.715E+02 0.142E+01 -.234E+01 0.459E+01 0.113E-03 0.691E-04 -.274E-04
0.593E+02 0.105E+01 -.250E+02 -.624E+02 0.118E+01 0.288E+02 0.305E+01 -.223E+01 -.386E+01 0.141E-03 0.472E-04 0.209E-04
-.208E+02 0.126E+03 -.139E+02 0.216E+02 -.134E+03 0.138E+02 -.771E+00 0.825E+01 0.902E-01 0.433E-04 0.108E-03 0.735E-04
0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.318E+01 0.808E+00 0.763E+01 0.341E-04 0.506E-04 -.468E-06
-.553E+02 0.217E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.126E+01 -.249E+01 -.813E-04 0.529E-03 0.418E-04
-.680E+02 0.236E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.197E+01 0.185E-01 0.237E+01 -.183E-03 0.324E-03 0.277E-03
0.119E+02 -.501E+02 -.261E+02 -.136E+02 0.526E+02 0.264E+02 0.168E+01 -.254E+01 -.267E+00 0.551E-03 -.385E-03 -.131E-03
0.275E+01 0.149E+02 -.514E+02 -.377E+01 -.171E+02 0.533E+02 0.103E+01 0.218E+01 -.194E+01 0.451E-03 0.347E-03 -.349E-03
0.265E+02 -.303E+02 0.111E+01 -.295E+02 0.303E+02 -.872E+00 0.301E+01 0.299E-01 -.241E+00 0.465E-03 -.132E-03 0.146E-03
-.226E+02 -.633E+02 0.614E+00 0.236E+02 0.662E+02 -.769E-01 -.103E+01 -.285E+01 -.545E+00 0.115E-03 -.468E-03 0.211E-03
0.207E+02 0.346E+02 0.647E+02 -.243E+02 -.400E+02 -.679E+02 0.352E+01 0.540E+01 0.318E+01 0.655E-03 0.904E-03 0.744E-03
-.885E+02 -.237E+02 0.527E+02 0.952E+02 0.243E+02 -.553E+02 -.669E+01 -.566E+00 0.258E+01 -.110E-02 -.123E-03 0.690E-03
-.775E+02 0.420E+02 -.380E+02 0.820E+02 -.472E+02 0.400E+02 -.451E+01 0.522E+01 -.202E+01 -.609E-03 0.448E-03 -.277E-03
-.665E+02 -.724E+02 0.136E+02 0.701E+02 0.779E+02 -.164E+02 -.357E+01 -.556E+01 0.277E+01 -.524E-03 -.579E-03 0.163E-03
-----------------------------------------------------------------------------------------------
-.432E+02 0.224E+02 0.922E+02 -.227E-12 -.327E-12 -.188E-12 0.432E+02 -.224E+02 -.922E+02 0.243E-01 0.163E-01 0.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47825 11.19812 6.32431 -0.015428 -0.010645 0.003632
10.85614 9.01856 8.52117 -0.005842 -0.002679 -0.000149
13.60760 10.88847 6.16743 -0.011601 -0.000395 0.004440
17.78103 6.45531 4.65376 -0.003778 -0.002905 -0.004776
15.86013 7.30068 6.95802 -0.009465 0.003700 -0.010763
15.47533 4.46148 4.03050 -0.001733 -0.007273 0.001747
9.90574 10.53726 7.99007 0.025649 0.010321 0.004951
12.13404 12.04027 6.26139 0.015560 0.004305 -0.009029
6.74842 10.20968 8.33054 0.016521 0.008787 -0.009298
5.07875 8.54943 10.17921 0.002613 -0.002371 0.008938
6.62788 7.23595 7.84226 0.005065 -0.011605 -0.002743
17.63739 7.12598 6.40816 0.012654 0.025058 0.000112
17.30206 4.67356 4.38500 0.004703 0.004664 0.001712
19.62915 9.52401 6.91423 -0.004260 0.006431 -0.034298
19.35690 11.69873 8.97644 -0.076520 -0.041990 -0.077681
18.44548 12.21891 6.13433 0.008707 -0.013813 -0.117672
10.00428 11.74342 9.11915 -0.005989 -0.014975 -0.005157
8.31971 10.09855 7.87097 -0.056551 -0.002817 0.002555
12.18359 12.92843 7.68782 -0.003356 -0.012876 -0.000828
12.14484 13.05883 4.94486 -0.006983 0.014509 0.007407
18.49639 6.14506 7.42883 -0.000100 -0.001235 0.003080
18.31718 8.62778 6.48358 -0.010423 -0.021839 0.000387
17.76104 3.90086 5.79906 0.003801 0.001781 -0.002407
18.19396 3.93348 3.18682 -0.004519 -0.001140 -0.002955
6.16001 8.63602 8.80174 -0.002396 -0.010747 0.001114
6.66453 7.48356 6.13847 -0.004847 0.011783 -0.000406
3.65348 9.51588 10.07200 -0.002881 0.000022 -0.001409
19.16285 11.14556 7.31587 0.033638 -0.006889 0.123069
18.77846 11.83694 4.48284 -0.039832 0.013851 0.120703
20.94065 12.09264 9.51679 0.096031 0.033248 0.030692
10.46454 10.38932 5.57386 0.001941 0.000688 0.000873
9.72997 11.94121 5.99440 -0.002310 -0.004987 0.000473
10.71761 12.38610 8.92334 0.004871 0.003623 -0.002884
10.75620 8.19864 7.79366 0.000250 -0.002101 0.002116
10.47569 8.65746 9.48865 0.002099 -0.002223 0.001542
11.92728 9.23814 8.64550 0.004131 0.000837 0.000337
14.56086 11.44127 6.15580 0.005742 0.002004 0.000337
13.56468 10.27654 5.25291 0.004914 -0.000100 0.002043
13.63631 10.20490 7.02904 0.001278 -0.000131 -0.001571
12.94062 13.51497 7.84234 0.000712 0.006032 -0.000456
12.99507 13.23428 4.51304 0.001161 -0.001991 -0.002855
6.57583 11.12343 9.50039 0.001848 -0.001749 -0.002919
5.98372 10.74146 7.16465 0.002448 0.000065 -0.001567
4.69213 7.11493 10.30153 0.004462 0.006119 0.001094
5.76991 9.03582 11.40803 0.002260 0.002966 -0.001793
8.00577 6.80197 8.21624 -0.004137 0.001149 -0.003842
5.63397 6.16744 8.14690 0.000735 0.002623 -0.000301
7.45753 7.96319 5.71938 0.004678 0.002817 -0.003850
5.81027 7.69650 5.62845 -0.002994 0.002366 -0.001643
3.64775 10.46751 10.42842 0.002211 0.011044 0.002001
2.97346 9.39687 9.32529 0.003219 -0.000155 0.003766
17.19838 7.09054 3.96444 0.001540 -0.000184 0.001090
18.84074 6.55804 4.35979 0.002250 -0.000209 -0.000076
18.44988 5.20239 7.16645 0.001637 -0.001443 -0.001676
15.28614 7.96038 6.28931 0.001442 0.000207 0.003454
15.82337 7.73009 7.97058 -0.001653 0.001159 0.003670
15.35626 6.32244 6.99345 -0.000154 0.004844 -0.003526
15.19532 3.39919 3.96067 0.004992 0.001606 0.003042
15.19829 4.94483 3.07994 -0.003477 -0.002056 0.000970
14.86271 4.91972 4.82140 -0.000045 -0.003038 0.005083
17.84081 2.93392 5.76533 0.008118 0.001307 -0.002000
17.79766 3.85334 2.30579 0.004507 0.002348 0.004955
20.28910 8.94804 8.12298 0.005131 0.001230 0.010060
20.58068 9.51579 5.76370 -0.003388 -0.002614 0.004466
18.53279 12.94176 9.07581 0.006115 -0.014681 -0.008190
18.86730 10.63829 9.90385 0.006357 0.010336 -0.028980
16.95568 12.20092 6.24954 -0.033747 0.009817 0.000843
18.95570 13.59451 6.40690 0.004425 0.010095 -0.008318
18.28866 11.06276 4.04007 -0.004013 0.002436 -0.011500
19.72857 11.90428 4.12580 0.023550 -0.008103 -0.013837
21.58251 11.35071 9.78696 -0.006929 -0.000436 0.001465
21.44998 12.87524 9.11106 -0.014611 -0.013783 0.013139
-----------------------------------------------------------------------------------
total drift: 0.001644 0.027442 0.010421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5463049183 eV
energy without entropy= -383.5891629812 energy(sigma->0) = -383.56059094
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.504 0.017 2.193
4 0.672 1.492 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
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 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
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 4.199
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 0.963 2.234 0.014 3.211
30 0.963 2.237 0.014 3.214
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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 326.452
User time (sec): 320.281
System time (sec): 6.171
Elapsed time (sec): 326.708
Maximum memory used (kb): 2938172.
Average memory used (kb): N/A
Minor page faults: 277344
Major page faults: 0
Voluntary context switches: 5342