iterations/neb0_image01_iter25_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 02:10:29
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- 35 1.10 34 1.10 36 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- 55 1.10 57 1.10 56 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 1.67 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 1.75
10 0.169 0.428 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- 64 1.49 63 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 1.50 29 1.72 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 1.67
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 1.75 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 0.672- 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 0.591 0.299- 70 1.02 69 1.02 16 1.72
30 0.698 0.605 0.635- 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 0.322- 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 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.609 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 0.608- 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)
0.349264350 0.559844160 0.421597870
0.361854470 0.450869710 0.568101030
0.453580470 0.544426860 0.411142380
0.592701290 0.322793300 0.310235650
0.528645960 0.365107850 0.463791760
0.515841720 0.223045110 0.268772110
0.330181510 0.526798300 0.532659170
0.404460280 0.602007910 0.417377600
0.224914990 0.510451330 0.555300880
0.169310340 0.427504690 0.678684210
0.220922490 0.361770250 0.522752660
0.587911970 0.356359180 0.427198850
0.576741850 0.233715540 0.292344100
0.654314030 0.476226070 0.460874360
0.645296580 0.584932040 0.598373050
0.614783840 0.610911100 0.409060530
0.333489800 0.587096760 0.607934550
0.277236650 0.504958140 0.524678310
0.406152170 0.646268650 0.512598670
0.404827880 0.653195720 0.329828220
0.616517420 0.307290130 0.495272540
0.610564410 0.431385930 0.432225010
0.592092340 0.195090740 0.386584270
0.606457550 0.196664760 0.212499070
0.205319510 0.431748590 0.586785890
0.222136150 0.374364140 0.409222780
0.121811060 0.475855550 0.671569090
0.638798530 0.557275060 0.487875140
0.626050290 0.591481450 0.299387710
0.698069650 0.604715150 0.634868920
0.348827250 0.519406360 0.371575580
0.324283690 0.596946070 0.399636230
0.357240290 0.619238270 0.594840720
0.358544760 0.409861570 0.519629520
0.349217420 0.432814440 0.632628240
0.397564670 0.461900060 0.576354270
0.485375530 0.572058150 0.410423410
0.452219350 0.513790970 0.350210570
0.454536900 0.510257350 0.468589450
0.431287810 0.675780010 0.522774280
0.433122610 0.661662490 0.300807200
0.219194580 0.556147070 0.633317380
0.199439330 0.537084230 0.477558590
0.156441510 0.355779880 0.686861980
0.192377880 0.451855330 0.760544440
0.266860970 0.340062500 0.547640720
0.187795940 0.308337890 0.543097470
0.248596310 0.398189660 0.381201630
0.193647130 0.384897690 0.375158270
0.121625450 0.523460630 0.695196950
0.099146080 0.469850940 0.621765520
0.573286020 0.354555810 0.264281350
0.628035870 0.327906000 0.290639580
0.615008610 0.260128790 0.477710500
0.509513190 0.398114190 0.419279820
0.527415670 0.386515640 0.531350810
0.511857630 0.316201530 0.466104560
0.506565690 0.169921930 0.264131850
0.506560540 0.247191160 0.205407920
0.495424990 0.245914230 0.321543370
0.594811040 0.146739690 0.384287000
0.593276940 0.192721640 0.153695650
0.676330840 0.447438870 0.541512670
0.686000190 0.475803410 0.384167610
0.617756400 0.646975580 0.604847120
0.628900670 0.531842340 0.659934290
0.565085040 0.610189480 0.416602510
0.631882380 0.679710340 0.426842870
0.609460780 0.553250420 0.269174380
0.657573710 0.595170810 0.275099060
0.719452780 0.567512150 0.652494600
0.715037980 0.643786580 0.607569970
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)
0.34926435 0.55984416 0.42159787
0.36185447 0.45086971 0.56810103
0.45358047 0.54442686 0.41114238
0.59270129 0.32279330 0.31023565
0.52864596 0.36510785 0.46379176
0.51584172 0.22304511 0.26877211
0.33018151 0.52679830 0.53265917
0.40446028 0.60200791 0.41737760
0.22491499 0.51045133 0.55530088
0.16931034 0.42750469 0.67868421
0.22092249 0.36177025 0.52275266
0.58791197 0.35635918 0.42719885
0.57674185 0.23371554 0.29234410
0.65431403 0.47622607 0.46087436
0.64529658 0.58493204 0.59837305
0.61478384 0.61091110 0.40906053
0.33348980 0.58709676 0.60793455
0.27723665 0.50495814 0.52467831
0.40615217 0.64626865 0.51259867
0.40482788 0.65319572 0.32982822
0.61651742 0.30729013 0.49527254
0.61056441 0.43138593 0.43222501
0.59209234 0.19509074 0.38658427
0.60645755 0.19666476 0.21249907
0.20531951 0.43174859 0.58678589
0.22213615 0.37436414 0.40922278
0.12181106 0.47585555 0.67156909
0.63879853 0.55727506 0.48787514
0.62605029 0.59148145 0.29938771
0.69806965 0.60471515 0.63486892
0.34882725 0.51940636 0.37157558
0.32428369 0.59694607 0.39963623
0.35724029 0.61923827 0.59484072
0.35854476 0.40986157 0.51962952
0.34921742 0.43281444 0.63262824
0.39756467 0.46190006 0.57635427
0.48537553 0.57205815 0.41042341
0.45221935 0.51379097 0.35021057
0.45453690 0.51025735 0.46858945
0.43128781 0.67578001 0.52277428
0.43312261 0.66166249 0.30080720
0.21919458 0.55614707 0.63331738
0.19943933 0.53708423 0.47755859
0.15644151 0.35577988 0.68686198
0.19237788 0.45185533 0.76054444
0.26686097 0.34006250 0.54764072
0.18779594 0.30833789 0.54309747
0.24859631 0.39818966 0.38120163
0.19364713 0.38489769 0.37515827
0.12162545 0.52346063 0.69519695
0.09914608 0.46985094 0.62176552
0.57328602 0.35455581 0.26428135
0.62803587 0.32790600 0.29063958
0.61500861 0.26012879 0.47771050
0.50951319 0.39811419 0.41927982
0.52741567 0.38651564 0.53135081
0.51185763 0.31620153 0.46610456
0.50656569 0.16992193 0.26413185
0.50656054 0.24719116 0.20540792
0.49542499 0.24591423 0.32154337
0.59481104 0.14673969 0.38428700
0.59327694 0.19272164 0.15369565
0.67633084 0.44743887 0.54151267
0.68600019 0.47580341 0.38416761
0.61775640 0.64697558 0.60484712
0.62890067 0.53184234 0.65993429
0.56508504 0.61018948 0.41660251
0.63188238 0.67971034 0.42684287
0.60946078 0.55325042 0.26917438
0.65757371 0.59517081 0.27509906
0.71945278 0.56751215 0.65249460
0.71503798 0.64378658 0.60756997
position of ions in cartesian coordinates (Angst):
10.47793050 11.19688320 6.32396805
10.85563410 9.01739420 8.52151545
13.60741410 10.88853720 6.16713570
17.78103870 6.45586600 4.65353475
15.85937880 7.30215700 6.95687640
15.47525160 4.46090220 4.03158165
9.90544530 10.53596600 7.98988755
12.13380840 12.04015820 6.26066400
6.74744970 10.20902660 8.32951320
5.07931020 8.55009380 10.18026315
6.62767470 7.23540500 7.84128990
17.63735910 7.12718360 6.40798275
17.30225550 4.67431080 4.38516150
19.62942090 9.52452140 6.91311540
19.35889740 11.69864080 8.97559575
18.44351520 12.21822200 6.13590795
10.00469400 11.74193520 9.11901825
8.31709950 10.09916280 7.87017465
12.18456510 12.92537300 7.68898005
12.14483640 13.06391440 4.94742330
18.49552260 6.14580260 7.42908810
18.31693230 8.62771860 6.48337515
17.76277020 3.90181480 5.79876405
18.19372650 3.93329520 3.18748605
6.15958530 8.63497180 8.80178835
6.66408450 7.48728280 6.13834170
3.65433180 9.51711100 10.07353635
19.16395590 11.14550120 7.31812710
18.78150870 11.82962900 4.49081565
20.94208950 12.09430300 9.52303380
10.46481750 10.38812720 5.57363370
9.72851070 11.93892140 5.99454345
10.71720870 12.38476540 8.92261080
10.75634280 8.19723140 7.79444280
10.47652260 8.65628880 9.48942360
11.92694010 9.23800120 8.64531405
14.56126590 11.44116300 6.15635115
13.56658050 10.27581940 5.25315855
13.63610700 10.20514700 7.02884175
12.93863430 13.51560020 7.84161420
12.99367830 13.23324980 4.51210800
6.57583740 11.12294140 9.49976070
5.98317990 10.74168460 7.16337885
4.69324530 7.11559760 10.30292970
5.77133640 9.03710660 11.40816660
8.00582910 6.80125000 8.21461080
5.63387820 6.16675780 8.14646205
7.45788930 7.96379320 5.71802445
5.80941390 7.69795380 5.62737405
3.64876350 10.46921260 10.42795425
2.97438240 9.39701880 9.32648280
17.19858060 7.09111620 3.96422025
18.84107610 6.55812000 4.35959370
18.45025830 5.20257580 7.16565750
15.28539570 7.96228380 6.28919730
15.82247010 7.73031280 7.97026215
15.35572890 6.32403060 6.99156840
15.19697070 3.39843860 3.96197775
15.19681620 4.94382320 3.08111880
14.86274970 4.91828460 4.82315055
17.84433120 2.93479380 5.76430500
17.79830820 3.85443280 2.30543475
20.28992520 8.94877740 8.12269005
20.58000570 9.51606820 5.76251415
18.53269200 12.93951160 9.07270680
18.86702010 10.63684680 9.89901435
16.95255120 12.20378960 6.24903765
18.95647140 13.59420680 6.40264305
18.28382340 11.06500840 4.03761570
19.72721130 11.90341620 4.12648590
21.58358340 11.35024300 9.78741900
21.45113940 12.87573160 9.11354955
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2384
Maximum index for augmentation-charges 4253 (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) : 0.1616708E+04 (-0.4227516E+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 = 14262.12015853
-Hartree energ DENC = -19780.74956318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60428946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02216542
eigenvalues EBANDS = -934.09438617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.70828540 eV
energy without entropy = 1616.73045082 energy(sigma->0) = 1616.71567388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320530E+04 (-0.1243345E+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 = 14262.12015853
-Hartree energ DENC = -19780.74956318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60428946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05092569
eigenvalues EBANDS = -2254.69787782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.17788487 eV
energy without entropy = 296.12695918 energy(sigma->0) = 296.16090964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542461E+03 (-0.6506882E+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 = 14262.12015853
-Hartree energ DENC = -19780.74956318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60428946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01574363
eigenvalues EBANDS = -2908.90878672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06820609 eV
energy without entropy = -358.08394972 energy(sigma->0) = -358.07345397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7545066E+02 (-0.7514734E+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 = 14262.12015853
-Hartree energ DENC = -19780.74956318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60428946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03038338
eigenvalues EBANDS = -2984.37408468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51886430 eV
energy without entropy = -433.54924769 energy(sigma->0) = -433.52899210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711443E+01 (-0.1708570E+01)
number of electron 183.9999975 magnetization
augmentation part 8.2948916 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -19780.74956318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60428946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060688
eigenvalues EBANDS = -2986.08575112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23030725 eV
energy without entropy = -435.26091413 energy(sigma->0) = -435.24050954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608307E+02 (-0.1504668E+02)
number of electron 183.9999972 magnetization
augmentation part 6.3965557 magnetization
Broyden mixing:
rms(total) = 0.20825E+01 rms(broyden)= 0.20818E+01
rms(prec ) = 0.21205E+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 = 14262.12015853
-Hartree energ DENC = -20207.76434379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95379912
PAW double counting = 10126.20595143 -9980.72374683
entropy T*S EENTRO = 0.04457947
eigenvalues EBANDS = -2533.22534397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14724043 eV
energy without entropy = -389.19181991 energy(sigma->0) = -389.16210026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3525908E+01 (-0.1243497E+01)
number of electron 183.9999972 magnetization
augmentation part 6.1028827 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20348.05586329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17399935
PAW double counting = 15028.19969765 -14883.43645721
entropy T*S EENTRO = 0.04693564
eigenvalues EBANDS = -2396.91150870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62133242 eV
energy without entropy = -385.66826806 energy(sigma->0) = -385.63697764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1445290E+01 (-0.2744033E+00)
number of electron 183.9999973 magnetization
augmentation part 6.1981715 magnetization
Broyden mixing:
rms(total) = 0.43393E+00 rms(broyden)= 0.43384E+00
rms(prec ) = 0.45280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
2.2425 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20418.81752345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18295552
PAW double counting = 17249.67384593 -17105.12134108
entropy T*S EENTRO = 0.02739822
eigenvalues EBANDS = -2328.48324141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17604214 eV
energy without entropy = -384.20344036 energy(sigma->0) = -384.18517488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5636853E+00 (-0.9213937E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1705871 magnetization
Broyden mixing:
rms(total) = 0.11520E+00 rms(broyden)= 0.11501E+00
rms(prec ) = 0.13546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
2.3017 1.1114 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20497.94921580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.29811595
PAW double counting = 18894.13723452 -18749.87950842
entropy T*S EENTRO = 0.02584841
eigenvalues EBANDS = -2252.60669565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61235686 eV
energy without entropy = -383.63820527 energy(sigma->0) = -383.62097300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7089392E-01 (-0.2617287E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1599013 magnetization
Broyden mixing:
rms(total) = 0.89496E-01 rms(broyden)= 0.89253E-01
rms(prec ) = 0.10557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
2.2537 1.3397 1.0215 1.0215 0.5609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20517.11600842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90199206
PAW double counting = 19007.65750859 -18863.37387972
entropy T*S EENTRO = 0.04377964
eigenvalues EBANDS = -2234.01671922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54146294 eV
energy without entropy = -383.58524258 energy(sigma->0) = -383.55605615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2737811E-01 (-0.4660920E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1557542 magnetization
Broyden mixing:
rms(total) = 0.61944E-01 rms(broyden)= 0.61795E-01
rms(prec ) = 0.77559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
2.0424 1.9039 1.1551 1.1551 0.9208 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20528.67634613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13022556
PAW double counting = 18997.13039360 -18852.79907965
entropy T*S EENTRO = 0.04561991
eigenvalues EBANDS = -2222.70676226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51408483 eV
energy without entropy = -383.55970474 energy(sigma->0) = -383.52929146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1572760E-01 (-0.1228938E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1559412 magnetization
Broyden mixing:
rms(total) = 0.52547E-01 rms(broyden)= 0.52377E-01
rms(prec ) = 0.64852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.1665 2.1665 1.2195 1.2195 1.0496 0.7227 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20546.53911633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46026075
PAW double counting = 18982.03086580 -18837.63086029
entropy T*S EENTRO = 0.04676130
eigenvalues EBANDS = -2205.22813258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49835722 eV
energy without entropy = -383.54511852 energy(sigma->0) = -383.51394432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1091801E-01 (-0.2531662E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1541085 magnetization
Broyden mixing:
rms(total) = 0.44489E-01 rms(broyden)= 0.44438E-01
rms(prec ) = 0.54694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.5736 2.5736 1.0880 1.0880 0.9353 0.9353 0.5721 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20559.32492275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70794866
PAW double counting = 18985.98260312 -18841.55670983
entropy T*S EENTRO = 0.05129188
eigenvalues EBANDS = -2192.70951441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48743921 eV
energy without entropy = -383.53873109 energy(sigma->0) = -383.50453650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9669764E-04 (-0.7257399E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1516500 magnetization
Broyden mixing:
rms(total) = 0.49776E-01 rms(broyden)= 0.49516E-01
rms(prec ) = 0.57039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
2.7410 2.7410 1.0620 1.0620 1.0863 1.0863 0.9215 0.4109 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20569.86653912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86083582
PAW double counting = 18960.55423788 -18816.10213160
entropy T*S EENTRO = 0.05148485
eigenvalues EBANDS = -2182.34728787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48753591 eV
energy without entropy = -383.53902076 energy(sigma->0) = -383.50469752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4204803E-02 (-0.4813274E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1489247 magnetization
Broyden mixing:
rms(total) = 0.42881E-01 rms(broyden)= 0.42664E-01
rms(prec ) = 0.49358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.9938 2.6509 1.1264 1.1264 1.0620 1.0620 0.8748 0.5331 0.5331 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20577.52132646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95290090
PAW double counting = 18944.75449951 -18800.29185138
entropy T*S EENTRO = 0.05161680
eigenvalues EBANDS = -2174.79944422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49174071 eV
energy without entropy = -383.54335751 energy(sigma->0) = -383.50894631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4860609E-02 (-0.2285165E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1498290 magnetization
Broyden mixing:
rms(total) = 0.22563E-01 rms(broyden)= 0.22285E-01
rms(prec ) = 0.27531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
3.2306 2.4945 1.2796 1.2796 1.0219 1.0219 0.9863 0.9863 0.4340 0.4340
0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20582.04797122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99672892
PAW double counting = 18935.29165378 -18790.82330140
entropy T*S EENTRO = 0.05318514
eigenvalues EBANDS = -2170.32876066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49660132 eV
energy without entropy = -383.54978646 energy(sigma->0) = -383.51432970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7600306E-02 (-0.2183645E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1494406 magnetization
Broyden mixing:
rms(total) = 0.11035E-01 rms(broyden)= 0.11021E-01
rms(prec ) = 0.15272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
3.6497 2.5337 1.3915 1.3915 0.9569 0.9569 1.0576 1.0576 0.9410 0.4373
0.4373 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20586.35444215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03985481
PAW double counting = 18936.45806743 -18791.99034422
entropy T*S EENTRO = 0.05176467
eigenvalues EBANDS = -2166.07096629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50420163 eV
energy without entropy = -383.55596629 energy(sigma->0) = -383.52145652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9186656E-02 (-0.2027985E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1493107 magnetization
Broyden mixing:
rms(total) = 0.96124E-02 rms(broyden)= 0.95951E-02
rms(prec ) = 0.12456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
4.3550 2.4841 2.0195 1.0289 1.0289 1.1112 1.1112 1.1369 0.9474 0.8010
0.4361 0.4361 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20591.75587443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07442359
PAW double counting = 18926.53384214 -18782.06120970
entropy T*S EENTRO = 0.05149097
eigenvalues EBANDS = -2160.71792497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51338828 eV
energy without entropy = -383.56487925 energy(sigma->0) = -383.53055194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8591651E-02 (-0.1283139E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1488746 magnetization
Broyden mixing:
rms(total) = 0.75845E-02 rms(broyden)= 0.75800E-02
rms(prec ) = 0.95386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
5.0340 2.4743 2.0884 1.7176 1.1490 1.1490 1.0064 1.0064 0.8818 0.8631
0.8631 0.4350 0.4350 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20596.19466613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10290987
PAW double counting = 18925.09811645 -18780.62481891
entropy T*S EENTRO = 0.05130902
eigenvalues EBANDS = -2156.31669436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52197993 eV
energy without entropy = -383.57328895 energy(sigma->0) = -383.53908294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8956833E-02 (-0.1244593E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1488467 magnetization
Broyden mixing:
rms(total) = 0.86417E-02 rms(broyden)= 0.86291E-02
rms(prec ) = 0.99744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
5.8352 2.6415 2.4929 1.4672 1.4672 0.9605 0.9605 1.1750 1.0562 1.0562
0.8118 0.6371 0.4359 0.4359 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20598.89203060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10683017
PAW double counting = 18927.03720888 -18782.56339376
entropy T*S EENTRO = 0.05145258
eigenvalues EBANDS = -2153.63286818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53093677 eV
energy without entropy = -383.58238935 energy(sigma->0) = -383.54808763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5526079E-02 (-0.6025947E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1488686 magnetization
Broyden mixing:
rms(total) = 0.52154E-02 rms(broyden)= 0.51471E-02
rms(prec ) = 0.59991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
5.9721 2.6022 2.6001 1.5110 1.5110 0.9955 0.9955 1.1641 1.0101 1.0101
0.7327 0.7327 0.6494 0.4354 0.4354 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20600.18443188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10350378
PAW double counting = 18929.26674459 -18784.79265911
entropy T*S EENTRO = 0.05188644
eigenvalues EBANDS = -2152.34337080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53646284 eV
energy without entropy = -383.58834929 energy(sigma->0) = -383.55375833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1349859E-02 (-0.1310720E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1490377 magnetization
Broyden mixing:
rms(total) = 0.40926E-02 rms(broyden)= 0.40897E-02
rms(prec ) = 0.47377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
6.5483 2.9324 2.4615 1.5250 1.5250 0.9029 0.9029 1.0946 1.0946 1.1244
1.0137 1.0137 0.7129 0.7129 0.4356 0.4356 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20600.41258252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10166561
PAW double counting = 18929.76246510 -18785.28782256
entropy T*S EENTRO = 0.05168193
eigenvalues EBANDS = -2152.11508439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53781270 eV
energy without entropy = -383.58949464 energy(sigma->0) = -383.55504001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2933621E-02 (-0.1608870E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1489555 magnetization
Broyden mixing:
rms(total) = 0.27344E-02 rms(broyden)= 0.27321E-02
rms(prec ) = 0.31674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
7.1214 3.2384 2.3425 1.9130 1.9130 0.8925 0.8925 1.1275 1.0585 1.0585
0.9225 0.9225 0.8311 0.8311 0.7039 0.4356 0.4356 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20600.87230283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09780730
PAW double counting = 18931.00268617 -18786.52754828
entropy T*S EENTRO = 0.05159400
eigenvalues EBANDS = -2151.65484682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54074632 eV
energy without entropy = -383.59234032 energy(sigma->0) = -383.55794432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1851136E-02 (-0.7731319E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1489322 magnetization
Broyden mixing:
rms(total) = 0.13730E-02 rms(broyden)= 0.13644E-02
rms(prec ) = 0.16381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
7.5300 3.7897 2.3101 1.8256 1.8256 1.3989 1.1581 1.1581 0.9720 0.9720
1.0068 1.0068 0.8644 0.8644 0.7033 0.7033 0.4356 0.4356 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.11873987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09417571
PAW double counting = 18931.22759637 -18786.75223526
entropy T*S EENTRO = 0.05149463
eigenvalues EBANDS = -2151.40675318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54259746 eV
energy without entropy = -383.59409209 energy(sigma->0) = -383.55976234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1513251E-02 (-0.9111594E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1488209 magnetization
Broyden mixing:
rms(total) = 0.97913E-03 rms(broyden)= 0.97397E-03
rms(prec ) = 0.11517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
7.9191 4.0607 2.4172 2.4172 1.6620 1.6620 1.1565 1.1565 1.0491 1.0491
0.9683 0.9683 0.9666 0.8533 0.8533 0.6877 0.6877 0.4356 0.4356 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.21697672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09161538
PAW double counting = 18932.60748304 -18788.13244527
entropy T*S EENTRO = 0.05154610
eigenvalues EBANDS = -2151.30719737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54411071 eV
energy without entropy = -383.59565681 energy(sigma->0) = -383.56129274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6753350E-03 (-0.4168734E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1488002 magnetization
Broyden mixing:
rms(total) = 0.62546E-03 rms(broyden)= 0.62070E-03
rms(prec ) = 0.73011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6184
8.1230 4.6800 2.5769 2.5769 1.7594 1.7594 1.0198 1.0198 1.0197 1.0197
1.1005 1.1005 1.0827 0.8777 0.8777 0.8507 0.6908 0.6908 0.4356 0.4356
0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.25239118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09020634
PAW double counting = 18931.96044597 -18787.48522524
entropy T*S EENTRO = 0.05161019
eigenvalues EBANDS = -2151.27129626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54478605 eV
energy without entropy = -383.59639624 energy(sigma->0) = -383.56198944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3251928E-03 (-0.1079774E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1487776 magnetization
Broyden mixing:
rms(total) = 0.40400E-03 rms(broyden)= 0.40385E-03
rms(prec ) = 0.46810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
8.2746 4.8785 2.6191 2.6191 1.9716 1.9716 1.1238 1.1238 0.9800 0.9800
1.1516 1.1516 1.0763 1.0763 0.9857 0.8210 0.8210 0.6839 0.6839 0.4356
0.4356 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.26173313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08977327
PAW double counting = 18931.93161491 -18787.45642025
entropy T*S EENTRO = 0.05159339
eigenvalues EBANDS = -2151.26180356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54511124 eV
energy without entropy = -383.59670463 energy(sigma->0) = -383.56230904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1729636E-03 (-0.9619858E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1487719 magnetization
Broyden mixing:
rms(total) = 0.42967E-03 rms(broyden)= 0.42829E-03
rms(prec ) = 0.48142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
8.5224 5.3597 2.8346 2.6324 1.7492 1.7492 1.4238 1.1627 1.1627 1.2336
1.2336 0.9953 0.9953 1.0496 1.0496 0.8849 0.8849 0.8311 0.6860 0.6860
0.4356 0.4356 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.27977924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08986776
PAW double counting = 18931.55843203 -18787.08321693
entropy T*S EENTRO = 0.05155452
eigenvalues EBANDS = -2151.24400647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54528420 eV
energy without entropy = -383.59683872 energy(sigma->0) = -383.56246904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7949057E-04 (-0.2913792E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1487773 magnetization
Broyden mixing:
rms(total) = 0.44405E-03 rms(broyden)= 0.44376E-03
rms(prec ) = 0.50528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
8.6710 5.4647 3.0608 2.4856 1.8238 1.8238 1.2829 1.2829 1.3137 1.1872
1.1872 0.9865 0.9865 1.1037 1.1037 0.9233 0.9233 0.2885 0.4356 0.4356
0.7874 0.7874 0.6854 0.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.28533072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08981777
PAW double counting = 18931.42594578 -18786.95081036
entropy T*S EENTRO = 0.05155367
eigenvalues EBANDS = -2151.23840397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54536369 eV
energy without entropy = -383.59691736 energy(sigma->0) = -383.56254825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2270912E-04 (-0.1705810E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1487891 magnetization
Broyden mixing:
rms(total) = 0.15955E-03 rms(broyden)= 0.15747E-03
rms(prec ) = 0.17991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
8.6995 5.5913 3.1907 2.5119 1.8018 1.8018 1.6474 1.0985 1.0985 1.2119
1.2119 0.9832 0.9832 1.0213 1.0213 1.0836 1.0836 0.8839 0.8839 0.8088
0.6845 0.6845 0.4356 0.4356 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.28758106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08985638
PAW double counting = 18931.44245922 -18786.96731631
entropy T*S EENTRO = 0.05157650
eigenvalues EBANDS = -2151.23624526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54538640 eV
energy without entropy = -383.59696290 energy(sigma->0) = -383.56257857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3063941E-04 (-0.8659465E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1487841 magnetization
Broyden mixing:
rms(total) = 0.81001E-04 rms(broyden)= 0.80685E-04
rms(prec ) = 0.99863E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6898
8.8159 5.8592 3.4492 2.4538 2.4538 1.9041 1.9041 1.2761 1.2761 1.1426
1.1426 0.9869 0.9869 1.2135 1.0322 1.0322 0.9896 0.9896 0.8357 0.8357
0.8273 0.6844 0.6844 0.4356 0.4356 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.28885145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08987607
PAW double counting = 18931.36345823 -18786.88831915
entropy T*S EENTRO = 0.05157448
eigenvalues EBANDS = -2151.23501935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54541704 eV
energy without entropy = -383.59699152 energy(sigma->0) = -383.56260854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2443654E-04 (-0.1116979E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1487758 magnetization
Broyden mixing:
rms(total) = 0.13693E-03 rms(broyden)= 0.13685E-03
rms(prec ) = 0.14765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6900
8.8577 6.0703 3.7861 2.5108 2.5108 1.9517 1.9517 1.2594 1.2594 1.1014
1.1014 1.2006 1.0190 1.0190 0.9462 0.9462 1.0038 1.0038 0.9743 0.9743
0.8270 0.8270 0.6849 0.6849 0.4356 0.4356 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.29089138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08987577
PAW double counting = 18931.36426257 -18786.88913603
entropy T*S EENTRO = 0.05157181
eigenvalues EBANDS = -2151.23298834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54544148 eV
energy without entropy = -383.59701329 energy(sigma->0) = -383.56263208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9211366E-05 (-0.3372788E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1487758 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12015853
-Hartree energ DENC = -20601.29081343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08987309
PAW double counting = 18931.38903169 -18786.91390990
entropy T*S EENTRO = 0.05157788
eigenvalues EBANDS = -2151.23307414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54545069 eV
energy without entropy = -383.59702857 energy(sigma->0) = -383.56264332
--------------------------------------------------------------------------------------------------------
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 -57.6146 2 -57.5390 3 -57.9023 4 -57.6675 5 -57.6004
6 -58.0155 7 -93.1908 8 -93.4749 9 -93.3208 10 -93.0487
11 -93.0039 12 -93.2035 13 -93.5752 14 -93.2213 15 -93.0219
16 -93.0196 17 -79.4854 18 -79.9416 19 -80.4017 20 -80.1597
21 -79.5269 22 -79.8610 23 -80.4925 24 -80.2687 25 -72.2236
26 -72.4040 27 -72.5465 28 -72.0620 29 -72.3646 30 -72.5233
31 -41.7180 32 -41.6385 33 -43.5453 34 -41.3508 35 -41.2975
36 -41.3788 37 -41.6871 38 -41.7108 39 -41.6662 40 -44.7618
41 -44.5933 42 -40.0754 43 -39.9772 44 -40.0476 45 -40.0435
46 -39.9535 47 -40.0347 48 -43.1138 49 -43.1226 50 -43.2401
51 -43.2470 52 -41.7925 53 -41.6951 54 -43.5951 55 -41.4268
56 -41.3628 57 -41.4413 58 -41.8016 59 -41.8509 60 -41.7836
61 -44.8006 62 -44.6972 63 -40.0061 64 -39.9388 65 -40.0768
66 -40.0289 67 -40.0188 68 -40.0067 69 -43.0951 70 -43.1113
71 -43.2131 72 -43.2124
E-fermi : -5.3938 XC(G=0): -1.0459 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0508 2.00000
2 -24.9178 2.00000
3 -24.4831 2.00000
4 -24.4145 2.00000
5 -24.2258 2.00000
6 -24.2119 2.00000
7 -23.6999 2.00000
8 -23.6831 2.00000
9 -20.7291 2.00000
10 -20.7044 2.00000
11 -20.5433 2.00000
12 -20.5253 2.00000
13 -19.7788 2.00000
14 -19.7164 2.00000
15 -17.3013 2.00000
16 -17.2145 2.00000
17 -16.8045 2.00000
18 -16.7335 2.00000
19 -16.4039 2.00000
20 -16.3579 2.00000
21 -13.7561 2.00000
22 -13.7007 2.00000
23 -13.4217 2.00000
24 -13.3434 2.00000
25 -13.0164 2.00000
26 -12.9300 2.00000
27 -12.5183 2.00000
28 -12.4177 2.00000
29 -12.3737 2.00000
30 -12.3617 2.00000
31 -11.7845 2.00000
32 -11.7699 2.00000
33 -11.6495 2.00000
34 -11.6101 2.00000
35 -11.5245 2.00000
36 -11.5017 2.00000
37 -10.6647 2.00000
38 -10.6548 2.00000
39 -10.2840 2.00000
40 -10.2201 2.00000
41 -10.0033 2.00000
42 -9.9768 2.00000
43 -9.8609 2.00000
44 -9.8445 2.00000
45 -9.7792 2.00000
46 -9.7702 2.00000
47 -9.6772 2.00000
48 -9.6168 2.00000
49 -9.4971 2.00000
50 -9.4633 2.00000
51 -9.3876 2.00000
52 -9.3392 2.00000
53 -9.2486 2.00000
54 -9.1999 2.00000
55 -9.1327 2.00000
56 -9.1151 2.00000
57 -8.8370 2.00000
58 -8.8179 2.00000
59 -8.7490 2.00000
60 -8.6581 2.00000
61 -8.6005 2.00000
62 -8.5165 2.00000
63 -8.2905 2.00000
64 -8.2464 2.00000
65 -8.1731 2.00000
66 -8.1636 2.00000
67 -8.0244 2.00000
68 -7.9846 2.00000
69 -7.8353 2.00000
70 -7.7880 2.00000
71 -7.6666 2.00000
72 -7.5951 2.00000
73 -7.4498 2.00000
74 -7.3666 2.00000
75 -7.2930 2.00000
76 -7.2828 2.00000
77 -7.2206 2.00000
78 -7.0832 2.00000
79 -7.0699 2.00000
80 -7.0434 2.00000
81 -6.8833 2.00000
82 -6.8107 2.00000
83 -6.7361 2.00000
84 -6.6336 2.00000
85 -6.3003 2.00000
86 -6.2114 2.00000
87 -6.0437 2.00004
88 -6.0093 2.00012
89 -5.6163 2.06641
90 -5.6158 2.06620
91 -5.5540 1.98056
92 -5.5249 1.88666
93 -0.9110 -0.00000
94 -0.7284 -0.00000
95 -0.4966 -0.00000
96 -0.4743 -0.00000
97 -0.3075 -0.00000
98 -0.2705 -0.00000
99 -0.0981 -0.00000
100 -0.0574 0.00000
101 0.0549 0.00000
102 0.1954 0.00000
103 0.2339 0.00000
104 0.2586 0.00000
105 0.3021 0.00000
106 0.3529 0.00000
107 0.3971 0.00000
108 0.4211 0.00000
109 0.4765 0.00000
110 0.4932 0.00000
111 0.5187 0.00000
112 0.5846 0.00000
113 0.5948 0.00000
114 0.6736 0.00000
115 0.7026 0.00000
116 0.7113 0.00000
117 0.7337 0.00000
118 0.7811 0.00000
119 0.7993 0.00000
120 0.8186 0.00000
121 0.8595 0.00000
122 0.8752 0.00000
123 0.9183 0.00000
124 0.9231 0.00000
125 0.9982 0.00000
126 1.0260 0.00000
127 1.0576 0.00000
128 1.0670 0.00000
129 1.0745 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
10.182 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.000 -0.001 8.448 0.005 -0.005 -18.667 -0.009 0.010
0.010 0.014 0.005 8.441 0.002 -0.009 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.013 0.155 0.085 -0.001 0.017 0.010
0.019 -0.013 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.155 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 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 2999.27381 5397.39121 5865.44267 960.63726 1028.78212 -825.48487
Hartree 5086.65247 7421.76193 8092.86851 727.51478 865.44875 -786.99944
E(xc) -724.00988 -723.56056 -724.01806 0.72023 0.39750 0.00985
Local -10066.38063-14781.86025-15962.76663 -1645.56825 -1880.92480 1624.95655
n-local -63.45638 -63.60827 -66.48879 0.25149 0.70375 1.16289
augment 10.08381 9.32584 11.91887 -2.13061 -0.62452 -0.49096
Kinetic 2733.81142 2716.53685 2758.59392 -41.28415 -13.76216 -13.05350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2626307 -11.2505156 -11.6867626 0.1407552 0.0206380 0.1005114
in kB -2.0049702 -2.0028134 -2.0804740 0.0250572 0.0036740 0.0178930
external PRESSURE = -2.0294192 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
-----------------------------------------------------------------------------------------------
0.821E+02 -.149E+02 0.117E+03 -.807E+02 0.147E+02 -.113E+03 -.137E+01 0.165E+00 -.336E+01 -.326E-04 -.709E-04 0.398E-06
-.322E+02 0.124E+03 -.749E+02 0.304E+02 -.122E+03 0.741E+02 0.173E+01 -.245E+01 0.782E+00 -.967E-04 -.416E-04 0.138E-03
-.592E+02 0.171E+02 0.420E+02 0.569E+02 -.153E+02 -.417E+02 0.226E+01 -.178E+01 -.352E+00 -.127E-03 -.342E-04 -.302E-04
-.584E+02 -.111E+02 0.121E+03 0.573E+02 0.962E+01 -.118E+03 0.113E+01 0.148E+01 -.327E+01 -.123E-03 0.933E-05 -.407E-04
0.985E+02 0.326E+02 -.637E+02 -.954E+02 -.327E+02 0.629E+02 -.308E+01 0.135E+00 0.830E+00 -.154E-03 -.144E-04 0.896E-04
0.121E+03 0.837E+02 0.696E+02 -.119E+03 -.835E+02 -.687E+02 -.294E+01 -.225E+00 -.838E+00 -.418E-04 0.724E-04 0.182E-05
0.606E+01 0.216E+02 -.937E+00 -.240E+01 -.217E+02 0.893E+00 -.365E+01 0.164E+00 0.456E-01 -.230E-03 -.140E-03 0.839E-04
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0.171E+03 -.127E+03 -.122E+02 -.174E+03 0.129E+03 0.128E+02 0.225E+01 -.204E+01 -.590E+00 -.849E-04 -.637E-03 0.155E-03
0.889E+02 0.755E+02 -.134E+03 -.892E+02 -.764E+02 0.137E+03 0.389E+00 0.872E+00 -.222E+01 0.459E-03 0.968E-04 -.515E-03
0.596E+02 0.183E+03 -.159E+02 -.591E+02 -.185E+03 0.152E+02 -.551E+00 0.235E+01 0.682E+00 -.170E-03 0.574E-03 0.380E-03
0.105E+02 0.332E+02 0.658E+01 -.127E+02 -.355E+02 -.684E+01 0.221E+01 0.230E+01 0.255E+00 -.659E-04 0.216E-03 0.127E-05
0.176E+02 0.478E+02 0.751E+02 -.201E+02 -.458E+02 -.760E+02 0.243E+01 -.201E+01 0.932E+00 -.111E-03 0.739E-04 0.253E-05
-.224E+03 0.143E+02 -.186E+02 0.227E+03 -.143E+02 0.195E+02 -.336E+01 -.188E-01 -.854E+00 -.338E-03 -.605E-04 -.743E-04
-.113E+02 -.715E+02 -.132E+03 0.102E+02 0.718E+02 0.134E+03 0.956E+00 -.474E+00 -.223E+01 -.649E-03 -.203E-03 -.303E-03
-.594E+01 -.171E+03 0.174E+02 0.521E+01 0.172E+03 -.186E+02 0.808E+00 -.155E+01 0.972E+00 -.603E-04 -.136E-03 0.667E-04
0.103E+03 -.185E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.251E+02 0.154E+01 -.286E+02 -.837E-04 -.188E-03 0.134E-03
0.138E+03 -.445E+01 0.490E+02 -.137E+03 -.537E+01 -.600E+02 -.107E+01 0.981E+01 0.110E+02 -.326E-03 -.342E-03 0.150E-03
-.227E+02 -.246E+03 -.158E+03 -.640E+01 0.238E+03 0.176E+03 0.291E+02 0.804E+01 -.172E+02 0.121E-04 -.120E-03 0.717E-05
0.688E+02 -.228E+03 0.237E+03 -.104E+03 0.240E+03 -.244E+03 0.355E+02 -.120E+02 0.681E+01 -.307E-04 -.280E-03 0.869E-04
-.212E+03 0.139E+03 -.254E+03 0.230E+03 -.122E+03 0.283E+03 -.178E+02 -.173E+02 -.290E+02 -.139E-03 -.178E-03 0.155E-03
-.776E+02 -.570E+02 0.217E+02 0.654E+02 0.682E+02 -.280E+02 0.123E+02 -.111E+02 0.632E+01 -.334E-03 -.950E-04 -.757E-04
-.898E+02 0.248E+03 -.141E+03 0.947E+02 -.223E+03 0.166E+03 -.481E+01 -.246E+02 -.251E+02 -.108E-03 -.124E-03 0.149E-03
-.199E+03 0.179E+03 0.203E+03 0.232E+03 -.189E+03 -.189E+03 -.333E+02 0.105E+02 -.143E+02 -.176E-03 0.662E-04 0.133E-04
0.125E+03 0.628E+02 -.540E+02 -.125E+03 -.644E+02 0.547E+02 -.296E+00 0.156E+01 -.648E+00 0.240E-04 -.414E-04 -.119E-03
0.991E+02 0.131E+03 0.161E+03 -.968E+02 -.146E+03 -.159E+03 -.235E+01 0.151E+02 -.269E+01 -.654E-04 0.168E-03 0.343E-03
0.205E+03 -.311E+02 -.702E+02 -.204E+03 0.215E+02 0.795E+02 -.309E+00 0.960E+01 -.936E+01 0.292E-03 -.621E-04 -.239E-03
-.103E+03 -.915E+02 -.407E+02 0.104E+03 0.925E+02 0.406E+02 -.595E+00 -.927E+00 0.309E+00 -.338E-03 -.970E-04 -.191E-03
-.782E+02 -.122E+03 0.176E+03 0.704E+02 0.135E+03 -.176E+03 0.770E+01 -.133E+02 -.207E+00 -.196E-03 -.252E-04 -.154E-03
-.170E+03 -.906E+02 -.125E+03 0.159E+03 0.944E+02 0.136E+03 0.103E+02 -.375E+01 -.107E+02 0.148E-03 -.501E-04 -.156E-03
0.182E+02 0.434E+02 0.689E+02 -.183E+02 -.473E+02 -.725E+02 0.115E+00 0.384E+01 0.361E+01 -.617E-05 -.215E-04 -.143E-04
0.640E+02 -.534E+02 0.447E+02 -.676E+02 0.569E+02 -.463E+02 0.360E+01 -.352E+01 0.161E+01 -.140E-04 -.187E-04 0.252E-05
-.403E+02 -.847E+02 -.282E+02 0.462E+02 0.901E+02 0.267E+02 -.581E+01 -.540E+01 0.144E+01 -.118E-04 -.274E-04 0.227E-04
0.818E+00 0.711E+02 0.275E+02 -.130E+01 -.752E+02 -.310E+02 0.479E+00 0.404E+01 0.351E+01 -.222E-04 0.500E-05 0.298E-04
0.114E+02 0.432E+02 -.715E+02 -.132E+02 -.450E+02 0.762E+02 0.184E+01 0.179E+01 -.475E+01 -.259E-04 -.864E-05 0.432E-04
-.551E+02 0.148E+02 -.294E+02 0.603E+02 -.138E+02 0.300E+02 -.522E+01 -.103E+01 -.651E+00 -.751E-05 -.883E-05 0.374E-04
-.542E+02 -.330E+02 0.747E+01 0.589E+02 0.356E+02 -.750E+01 -.468E+01 -.261E+01 0.366E-01 -.361E-04 -.871E-05 -.454E-05
-.295E+01 0.346E+02 0.635E+02 0.279E+01 -.376E+02 -.679E+02 0.161E+00 0.301E+01 0.444E+01 -.269E-04 -.131E-04 -.293E-04
-.131E+02 0.364E+02 -.408E+02 0.133E+02 -.398E+02 0.450E+02 -.193E+00 0.337E+01 -.422E+01 -.262E-04 -.115E-04 0.189E-04
-.747E+02 -.906E+02 -.352E+02 0.811E+02 0.958E+02 0.367E+02 -.636E+01 -.513E+01 -.150E+01 0.322E-04 0.962E-05 0.204E-04
-.747E+02 -.464E+02 0.709E+02 0.819E+02 0.481E+02 -.749E+02 -.716E+01 -.160E+01 0.392E+01 -.110E-04 -.520E-04 0.122E-04
0.290E+02 -.470E+02 -.378E+02 -.293E+02 0.489E+02 0.402E+02 0.306E+00 -.192E+01 -.241E+01 -.301E-05 -.894E-04 -.475E-05
0.511E+02 -.357E+02 0.375E+02 -.527E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 -.230E-05 -.804E-04 0.436E-04
0.317E+02 0.505E+02 -.233E+02 -.325E+02 -.535E+02 0.236E+02 0.818E+00 0.299E+01 -.286E+00 0.782E-04 0.640E-04 -.608E-04
0.158E+01 -.345E+01 -.554E+02 -.132E+00 0.445E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.570E-04 -.778E-05 -.695E-04
-.191E+02 0.490E+02 -.137E+02 0.219E+02 -.499E+02 0.145E+02 -.284E+01 0.909E+00 -.778E+00 -.573E-04 0.703E-04 0.342E-04
0.389E+02 0.563E+02 -.502E+01 -.410E+02 -.585E+02 0.564E+01 0.205E+01 0.225E+01 -.630E+00 0.337E-04 0.110E-03 0.170E-04
-.361E+02 -.110E+02 0.614E+02 0.417E+02 0.143E+02 -.644E+02 -.567E+01 -.329E+01 0.301E+01 -.637E-05 0.313E-04 0.429E-04
0.826E+02 0.120E+01 0.624E+02 -.886E+02 0.187E+00 -.660E+02 0.602E+01 -.138E+01 0.365E+01 -.104E-04 0.334E-04 0.530E-04
0.329E+02 -.778E+02 -.370E+02 -.329E+02 0.846E+02 0.396E+02 0.697E-01 -.675E+01 -.261E+01 0.369E-04 -.463E-04 -.488E-04
0.828E+02 0.409E+01 0.468E+02 -.876E+02 -.498E+01 -.520E+02 0.486E+01 0.894E+00 0.523E+01 0.634E-04 0.403E-05 -.146E-04
0.211E+02 -.355E+02 0.665E+02 -.238E+02 0.386E+02 -.698E+02 0.273E+01 -.306E+01 0.329E+01 -.444E-04 0.177E-04 -.230E-04
-.815E+02 -.521E+01 0.434E+02 0.865E+02 0.573E+01 -.448E+02 -.506E+01 -.513E+00 0.143E+01 -.140E-04 -.892E-06 -.666E-05
-.303E+02 0.100E+03 -.195E+02 0.300E+02 -.108E+03 0.175E+02 0.245E+00 0.779E+01 0.200E+01 -.209E-04 -.923E-04 0.115E-04
0.449E+02 -.227E+02 0.287E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.324E+01 0.322E+01 -.488E-04 0.153E-04 -.959E-05
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.198E+00 -.209E+01 -.496E+01 -.440E-04 0.954E-06 0.549E-04
0.480E+02 0.586E+02 -.201E+02 -.505E+02 -.633E+02 0.203E+02 0.248E+01 0.474E+01 -.226E+00 -.384E-04 -.199E-04 0.306E-04
0.378E+02 0.743E+02 0.153E+02 -.392E+02 -.795E+02 -.156E+02 0.141E+01 0.518E+01 0.339E+00 -.723E-05 0.294E-05 0.583E-05
0.370E+02 -.888E+01 0.668E+02 -.384E+02 0.112E+02 -.714E+02 0.142E+01 -.233E+01 0.459E+01 -.209E-04 0.393E-04 -.282E-04
0.593E+02 0.112E+01 -.250E+02 -.623E+02 0.110E+01 0.289E+02 0.304E+01 -.222E+01 -.386E+01 -.286E-04 0.314E-04 0.280E-04
-.210E+02 0.125E+03 -.138E+02 0.218E+02 -.134E+03 0.137E+02 -.785E+00 0.824E+01 0.965E-01 -.896E-05 -.765E-04 0.285E-04
0.166E+02 0.292E+02 0.111E+03 -.198E+02 -.300E+02 -.118E+03 0.316E+01 0.796E+00 0.762E+01 -.484E-04 0.920E-05 -.513E-04
-.553E+02 0.217E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 -.573E-05 -.587E-04 0.595E-05
-.680E+02 0.238E+01 0.333E+02 0.699E+02 -.240E+01 -.357E+02 -.196E+01 0.150E-01 0.237E+01 0.190E-08 -.195E-04 -.241E-04
0.119E+02 -.501E+02 -.261E+02 -.136E+02 0.527E+02 0.264E+02 0.170E+01 -.254E+01 -.255E+00 -.105E-03 0.253E-04 -.365E-05
0.280E+01 0.150E+02 -.514E+02 -.382E+01 -.172E+02 0.533E+02 0.104E+01 0.220E+01 -.193E+01 -.102E-03 -.564E-04 0.206E-04
0.264E+02 -.304E+02 0.116E+01 -.294E+02 0.304E+02 -.917E+00 0.300E+01 0.195E-01 -.229E+00 -.524E-04 -.814E-05 -.848E-05
-.226E+02 -.633E+02 0.743E+00 0.236E+02 0.662E+02 -.199E+00 -.103E+01 -.285E+01 -.521E+00 -.276E-04 0.217E-05 -.128E-04
0.212E+02 0.339E+02 0.653E+02 -.247E+02 -.391E+02 -.685E+02 0.355E+01 0.529E+01 0.323E+01 -.621E-04 -.397E-04 -.401E-04
-.884E+02 -.241E+02 0.532E+02 0.951E+02 0.247E+02 -.558E+02 -.668E+01 -.610E+00 0.264E+01 0.594E-05 -.728E-05 -.265E-04
-.775E+02 0.421E+02 -.376E+02 0.820E+02 -.474E+02 0.396E+02 -.451E+01 0.525E+01 -.198E+01 0.213E-03 -.247E-03 0.635E-04
-.665E+02 -.722E+02 0.138E+02 0.700E+02 0.778E+02 -.166E+02 -.356E+01 -.555E+01 0.279E+01 0.167E-03 0.237E-03 -.142E-03
-----------------------------------------------------------------------------------------------
-.424E+02 0.227E+02 0.921E+02 -.995E-13 0.284E-13 -.185E-12 0.424E+02 -.226E+02 -.921E+02 -.343E-02 -.208E-02 0.299E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47793 11.19688 6.32397 -0.014110 -0.009374 0.008549
10.85563 9.01739 8.52152 -0.001305 0.001443 0.002093
13.60741 10.88854 6.16714 0.001839 0.004233 -0.003793
17.78104 6.45587 4.65353 0.002146 -0.004308 -0.005492
15.85938 7.30216 6.95688 0.001050 0.001518 0.006151
15.47525 4.46090 4.03158 0.001512 0.000729 0.002623
9.90545 10.53597 7.98989 0.006090 0.010357 0.000925
12.13381 12.04016 6.26066 0.023266 0.017064 -0.004741
6.74745 10.20903 8.32951 -0.006607 0.036019 -0.005926
5.07931 8.55009 10.18026 0.007675 -0.010957 0.014519
6.62767 7.23540 7.84129 0.007370 -0.016923 0.003896
17.63736 7.12718 6.40798 0.005553 0.012046 -0.003680
17.30226 4.67431 4.38516 0.002099 0.011015 0.003080
19.62942 9.52452 6.91312 -0.015457 0.024025 -0.032509
19.35890 11.69864 8.97560 -0.192651 -0.095316 -0.096198
18.44352 12.21822 6.13591 0.080947 -0.011653 -0.209234
10.00469 11.74194 9.11902 -0.025776 -0.031004 -0.002836
8.31710 10.09916 7.87017 0.018913 -0.004836 -0.004282
12.18457 12.92537 7.68898 -0.027589 -0.024091 -0.003691
12.14484 13.06391 4.94742 -0.042275 -0.012756 0.037674
18.49552 6.14580 7.42909 -0.002794 -0.036723 -0.004407
18.31693 8.62772 6.48338 0.005922 -0.000782 0.009887
17.76277 3.90181 5.79876 0.003455 -0.015034 0.001534
18.19373 3.93330 3.18749 -0.010452 -0.007083 -0.031547
6.15959 8.63497 8.80179 -0.003774 -0.004501 -0.001716
6.66408 7.48728 6.13834 -0.035060 0.003972 -0.002726
3.65433 9.51711 10.07354 -0.013536 -0.015080 -0.023479
19.16396 11.14550 7.31813 0.061151 0.006429 0.157038
18.78151 11.82963 4.49082 -0.149588 -0.026635 0.061085
20.94209 12.09430 9.52303 0.106499 0.050652 -0.011992
10.46482 10.38813 5.57363 0.001731 -0.002302 -0.001774
9.72851 11.93892 5.99454 -0.002004 -0.001777 -0.001892
10.71721 12.38477 8.92261 0.020873 0.015934 -0.006631
10.75634 8.19723 7.79444 -0.000003 -0.006297 -0.001042
10.47652 8.65629 9.48942 -0.000572 -0.002305 0.003594
11.92694 9.23800 8.64531 -0.005378 0.000292 -0.001926
14.56127 11.44116 6.15635 -0.006766 -0.000765 0.000547
13.56658 10.27582 5.25316 0.002765 -0.000950 -0.001657
13.63611 10.20515 7.02884 -0.002435 0.000288 0.001430
12.93863 13.51560 7.84161 0.015638 0.016178 0.001336
12.99368 13.23325 4.51211 0.035605 0.005260 -0.021176
6.57584 11.12294 9.49976 -0.004320 -0.007069 -0.004319
5.98318 10.74168 7.16338 -0.003026 -0.006617 0.005767
4.69325 7.11560 10.30293 -0.000441 0.006545 0.003300
5.77134 9.03711 11.40817 0.005406 0.002702 -0.002528
8.00583 6.80125 8.21461 -0.007965 0.003974 -0.003035
5.63388 6.16676 8.14646 0.002097 0.004466 -0.006060
7.45789 7.96379 5.71802 0.012757 0.008346 -0.009406
5.80941 7.69795 5.62737 0.013537 0.001480 0.004719
3.64876 10.46921 10.42795 0.003483 0.022777 0.008305
2.97438 9.39702 9.32648 0.008938 0.002393 0.013093
17.19858 7.09112 3.96422 0.001698 0.002347 -0.000193
18.84108 6.55812 4.35959 -0.005970 0.001238 0.002579
18.45026 5.20258 7.16566 0.000768 0.032685 0.006487
15.28540 7.96228 6.28920 -0.001539 0.007229 -0.004450
15.82247 7.73031 7.97026 -0.000442 -0.000389 -0.003702
15.35573 6.32403 6.99157 -0.004614 -0.002260 -0.003803
15.19697 3.39844 3.96198 0.000978 -0.007317 0.002668
15.19682 4.94382 3.08112 -0.001629 -0.002450 0.004113
14.86275 4.91828 4.82315 0.000785 -0.003431 0.003325
17.84433 2.93479 5.76431 0.006916 0.014267 -0.001586
17.79831 3.85443 2.30543 0.013697 0.005090 0.026891
20.28993 8.94878 8.12269 0.003812 -0.000224 0.002889
20.58001 9.51607 5.76251 0.003182 -0.005116 0.003539
18.53269 12.93951 9.07271 0.017738 0.005370 0.012187
18.86702 10.63685 9.89901 0.021036 0.016487 0.006693
16.95255 12.20379 6.24904 -0.022023 0.000630 0.016216
18.95647 13.59421 6.40264 -0.002499 0.006170 0.022157
18.28382 11.06501 4.03762 0.039940 0.050220 0.036837
19.72721 11.90342 4.12649 0.043721 -0.007221 -0.010996
21.58358 11.35024 9.78742 0.011341 -0.012104 0.013500
21.45114 12.87573 9.11355 -0.011328 -0.016224 0.023204
-----------------------------------------------------------------------------------
total drift: -0.000807 0.029944 -0.002164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5454506904 eV
energy without entropy= -383.5970285684 energy(sigma->0) = -383.56264332
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.192
4 0.672 1.491 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 0.958 0.334 1.958
8 0.672 0.959 0.316 1.947
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.673 0.966 0.273 1.913
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.239 1.897
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 2.946 0.011 4.201
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 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.961 2.239 0.014 3.214
30 0.965 2.233 0.014 3.212
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 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 316.741
User time (sec): 311.882
System time (sec): 4.859
Elapsed time (sec): 317.017
Maximum memory used (kb): 2919804.
Average memory used (kb): N/A
Minor page faults: 258085
Major page faults: 0
Voluntary context switches: 4900