iterations/neb0_image01_iter23_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:59:43
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 1.11 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 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 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 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
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 1.65
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 0.213- 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 1.74 16 1.75 15 1.76
29 0.626 0.591 0.299- 70 1.01 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 1.11
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 0.541- 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 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.01
71 0.719 0.567 0.653- 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)
0.349256990 0.559834660 0.421619160
0.361859160 0.450875070 0.568101470
0.453585630 0.544428910 0.411151640
0.592705950 0.322797660 0.310231810
0.528649380 0.365113250 0.463792630
0.515844750 0.223050880 0.268771350
0.330159390 0.526788290 0.532667790
0.404466420 0.602016470 0.417361460
0.224884020 0.510451660 0.555314400
0.169307280 0.427497480 0.678680700
0.220924220 0.361759370 0.522746620
0.587907450 0.356336900 0.427213950
0.576743820 0.233706540 0.292342910
0.654315440 0.476194230 0.460894210
0.645271920 0.584916490 0.598387880
0.614812050 0.610904510 0.409011980
0.333494520 0.587090040 0.607919020
0.277258430 0.504969660 0.524669180
0.406157690 0.646256340 0.512577050
0.404817590 0.653217700 0.329819150
0.616518760 0.307282400 0.495267670
0.610573150 0.431407320 0.432219520
0.592093210 0.195088090 0.386574690
0.606449880 0.196668280 0.212500080
0.205321410 0.431725650 0.586791540
0.222133230 0.374374440 0.409217990
0.121806020 0.475856370 0.671570970
0.638799620 0.557269500 0.487920200
0.626067940 0.591417510 0.299418000
0.698045680 0.604728340 0.634909740
0.348828900 0.519405760 0.371572080
0.324279770 0.596951410 0.399634490
0.357239340 0.619244690 0.594845470
0.358543810 0.409862030 0.519626670
0.349217410 0.432814220 0.632629840
0.397568700 0.461897970 0.576357350
0.485370240 0.572048280 0.410420450
0.452220610 0.513799790 0.350230550
0.454541510 0.510250030 0.468588060
0.431287490 0.675781110 0.522778400
0.433129840 0.661662470 0.300804720
0.219201090 0.556149310 0.633314890
0.199447030 0.537087930 0.477557940
0.156446630 0.355788210 0.686855430
0.192378200 0.451856850 0.760548230
0.266862080 0.340063500 0.547644700
0.187795990 0.308341690 0.543106130
0.248605790 0.398192530 0.381199210
0.193642540 0.384892260 0.375163730
0.121624890 0.523472070 0.695203020
0.099147480 0.469846360 0.621761850
0.573284230 0.354554820 0.264279530
0.628034910 0.327902540 0.290639550
0.615009090 0.260136560 0.477712760
0.509508290 0.398114450 0.419278210
0.527415070 0.386511180 0.531346080
0.511859220 0.316203930 0.466105310
0.506565610 0.169918720 0.264130250
0.506559130 0.247190960 0.205400450
0.495424560 0.245914280 0.321546870
0.594810180 0.146744450 0.384287250
0.593280090 0.192721400 0.153708490
0.676325490 0.447450230 0.541498620
0.685996680 0.475805430 0.384162700
0.617764960 0.646934420 0.604827740
0.628911070 0.531890430 0.659846960
0.565034500 0.610196410 0.416593470
0.631885660 0.679717890 0.426819830
0.609501450 0.553332970 0.269225970
0.657520500 0.595160820 0.275119390
0.719477680 0.567454970 0.652519490
0.715053260 0.643836930 0.607529380
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)
0.34925699 0.55983466 0.42161916
0.36185916 0.45087507 0.56810147
0.45358563 0.54442891 0.41115164
0.59270595 0.32279766 0.31023181
0.52864938 0.36511325 0.46379263
0.51584475 0.22305088 0.26877135
0.33015939 0.52678829 0.53266779
0.40446642 0.60201647 0.41736146
0.22488402 0.51045166 0.55531440
0.16930728 0.42749748 0.67868070
0.22092422 0.36175937 0.52274662
0.58790745 0.35633690 0.42721395
0.57674382 0.23370654 0.29234291
0.65431544 0.47619423 0.46089421
0.64527192 0.58491649 0.59838788
0.61481205 0.61090451 0.40901198
0.33349452 0.58709004 0.60791902
0.27725843 0.50496966 0.52466918
0.40615769 0.64625634 0.51257705
0.40481759 0.65321770 0.32981915
0.61651876 0.30728240 0.49526767
0.61057315 0.43140732 0.43221952
0.59209321 0.19508809 0.38657469
0.60644988 0.19666828 0.21250008
0.20532141 0.43172565 0.58679154
0.22213323 0.37437444 0.40921799
0.12180602 0.47585637 0.67157097
0.63879962 0.55726950 0.48792020
0.62606794 0.59141751 0.29941800
0.69804568 0.60472834 0.63490974
0.34882890 0.51940576 0.37157208
0.32427977 0.59695141 0.39963449
0.35723934 0.61924469 0.59484547
0.35854381 0.40986203 0.51962667
0.34921741 0.43281422 0.63262984
0.39756870 0.46189797 0.57635735
0.48537024 0.57204828 0.41042045
0.45222061 0.51379979 0.35023055
0.45454151 0.51025003 0.46858806
0.43128749 0.67578111 0.52277840
0.43312984 0.66166247 0.30080472
0.21920109 0.55614931 0.63331489
0.19944703 0.53708793 0.47755794
0.15644663 0.35578821 0.68685543
0.19237820 0.45185685 0.76054823
0.26686208 0.34006350 0.54764470
0.18779599 0.30834169 0.54310613
0.24860579 0.39819253 0.38119921
0.19364254 0.38489226 0.37516373
0.12162489 0.52347207 0.69520302
0.09914748 0.46984636 0.62176185
0.57328423 0.35455482 0.26427953
0.62803491 0.32790254 0.29063955
0.61500909 0.26013656 0.47771276
0.50950829 0.39811445 0.41927821
0.52741507 0.38651118 0.53134608
0.51185922 0.31620393 0.46610531
0.50656561 0.16991872 0.26413025
0.50655913 0.24719096 0.20540045
0.49542456 0.24591428 0.32154687
0.59481018 0.14674445 0.38428725
0.59328009 0.19272140 0.15370849
0.67632549 0.44745023 0.54149862
0.68599668 0.47580543 0.38416270
0.61776496 0.64693442 0.60482774
0.62891107 0.53189043 0.65984696
0.56503450 0.61019641 0.41659347
0.63188566 0.67971789 0.42681983
0.60950145 0.55333297 0.26922597
0.65752050 0.59516082 0.27511939
0.71947768 0.56745497 0.65251949
0.71505326 0.64383693 0.60752938
position of ions in cartesian coordinates (Angst):
10.47770970 11.19669320 6.32428740
10.85577480 9.01750140 8.52152205
13.60756890 10.88857820 6.16727460
17.78117850 6.45595320 4.65347715
15.85948140 7.30226500 6.95688945
15.47534250 4.46101760 4.03157025
9.90478170 10.53576580 7.99001685
12.13399260 12.04032940 6.26042190
6.74652060 10.20903320 8.32971600
5.07921840 8.54994960 10.18021050
6.62772660 7.23518740 7.84119930
17.63722350 7.12673800 6.40820925
17.30231460 4.67413080 4.38514365
19.62946320 9.52388460 6.91341315
19.35815760 11.69832980 8.97581820
18.44436150 12.21809020 6.13517970
10.00483560 11.74180080 9.11878530
8.31775290 10.09939320 7.87003770
12.18473070 12.92512680 7.68865575
12.14452770 13.06435400 4.94728725
18.49556280 6.14564800 7.42901505
18.31719450 8.62814640 6.48329280
17.76279630 3.90176180 5.79862035
18.19349640 3.93336560 3.18750120
6.15964230 8.63451300 8.80187310
6.66399690 7.48748880 6.13826985
3.65418060 9.51712740 10.07356455
19.16398860 11.14539000 7.31880300
18.78203820 11.82835020 4.49127000
20.94137040 12.09456680 9.52364610
10.46486700 10.38811520 5.57358120
9.72839310 11.93902820 5.99451735
10.71718020 12.38489380 8.92268205
10.75631430 8.19724060 7.79440005
10.47652230 8.65628440 9.48944760
11.92706100 9.23795940 8.64536025
14.56110720 11.44096560 6.15630675
13.56661830 10.27599580 5.25345825
13.63624530 10.20500060 7.02882090
12.93862470 13.51562220 7.84167600
12.99389520 13.23324940 4.51207080
6.57603270 11.12298620 9.49972335
5.98341090 10.74175860 7.16336910
4.69339890 7.11576420 10.30283145
5.77134600 9.03713700 11.40822345
8.00586240 6.80127000 8.21467050
5.63387970 6.16683380 8.14659195
7.45817370 7.96385060 5.71798815
5.80927620 7.69784520 5.62745595
3.64874670 10.46944140 10.42804530
2.97442440 9.39692720 9.32642775
17.19852690 7.09109640 3.96419295
18.84104730 6.55805080 4.35959325
18.45027270 5.20273120 7.16569140
15.28524870 7.96228900 6.28917315
15.82245210 7.73022360 7.97019120
15.35577660 6.32407860 6.99157965
15.19696830 3.39837440 3.96195375
15.19677390 4.94381920 3.08100675
14.86273680 4.91828560 4.82320305
17.84430540 2.93488900 5.76430875
17.79840270 3.85442800 2.30562735
20.28976470 8.94900460 8.12247930
20.57990040 9.51610860 5.76244050
18.53294880 12.93868840 9.07241610
18.86733210 10.63780860 9.89770440
16.95103500 12.20392820 6.24890205
18.95656980 13.59435780 6.40229745
18.28504350 11.06665940 4.03838955
19.72561500 11.90321640 4.12679085
21.58433040 11.34909940 9.78779235
21.45159780 12.87673860 9.11294070
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2383
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) : 0.1616762E+04 (-0.4227538E+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 = 14262.37456471
-Hartree energ DENC = -19780.92826048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60731062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02225890
eigenvalues EBANDS = -934.11930300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.76200513 eV
energy without entropy = 1616.78426402 energy(sigma->0) = 1616.76942476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320567E+04 (-0.1243372E+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 = 14262.37456471
-Hartree energ DENC = -19780.92826048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60731062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05098919
eigenvalues EBANDS = -2254.75912911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.19542710 eV
energy without entropy = 296.14443792 energy(sigma->0) = 296.17843071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542747E+03 (-0.6507171E+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 = 14262.37456471
-Hartree energ DENC = -19780.92826048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60731062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01592130
eigenvalues EBANDS = -2908.99875944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.07927111 eV
energy without entropy = -358.09519241 energy(sigma->0) = -358.08457821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7544565E+02 (-0.7514248E+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 = 14262.37456471
-Hartree energ DENC = -19780.92826048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60731062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031497
eigenvalues EBANDS = -2984.45879835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52491636 eV
energy without entropy = -433.55523133 energy(sigma->0) = -433.53502135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1710909E+01 (-0.1708037E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2951437 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -19780.92826048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60731062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03051218
eigenvalues EBANDS = -2986.16990430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23582509 eV
energy without entropy = -435.26633727 energy(sigma->0) = -435.24599582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608674E+02 (-0.1504674E+02)
number of electron 183.9999972 magnetization
augmentation part 6.3970195 magnetization
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20827E+01
rms(prec ) = 0.21214E+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 = 14262.37456471
-Hartree energ DENC = -20207.98781852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95816737
PAW double counting = 10126.65847295 -9981.17693079
entropy T*S EENTRO = 0.04366721
eigenvalues EBANDS = -2533.26091553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14908701 eV
energy without entropy = -389.19275422 energy(sigma->0) = -389.16364274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3527779E+01 (-0.1241505E+01)
number of electron 183.9999971 magnetization
augmentation part 6.1031763 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20348.25976628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17923735
PAW double counting = 15032.08263564 -14887.31995796
entropy T*S EENTRO = 0.04588428
eigenvalues EBANDS = -2396.96561112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62130778 eV
energy without entropy = -385.66719206 energy(sigma->0) = -385.63660254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1448863E+01 (-0.2651554E+00)
number of electron 183.9999972 magnetization
augmentation part 6.1985304 magnetization
Broyden mixing:
rms(total) = 0.43387E+00 rms(broyden)= 0.43378E+00
rms(prec ) = 0.45270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.2481 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20419.08055934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18704141
PAW double counting = 17250.90722967 -17106.35581394
entropy T*S EENTRO = 0.02944001
eigenvalues EBANDS = -2328.47605305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17244493 eV
energy without entropy = -384.20188494 energy(sigma->0) = -384.18225827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5577692E+00 (-0.9881393E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1706587 magnetization
Broyden mixing:
rms(total) = 0.11065E+00 rms(broyden)= 0.11050E+00
rms(prec ) = 0.13055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
2.2992 1.1313 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20498.70149190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32372221
PAW double counting = 18903.21815858 -18758.96377870
entropy T*S EENTRO = 0.02063856
eigenvalues EBANDS = -2252.12819475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61467569 eV
energy without entropy = -383.63531425 energy(sigma->0) = -383.62155521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7881343E-01 (-0.1611213E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1596806 magnetization
Broyden mixing:
rms(total) = 0.79870E-01 rms(broyden)= 0.79735E-01
rms(prec ) = 0.95823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.2433 1.3641 1.0258 1.0258 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20518.09618773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92118556
PAW double counting = 19009.20926019 -18864.92526878
entropy T*S EENTRO = 0.04412041
eigenvalues EBANDS = -2233.30524222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53586226 eV
energy without entropy = -383.57998267 energy(sigma->0) = -383.55056906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2284806E-01 (-0.5262732E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1559122 magnetization
Broyden mixing:
rms(total) = 0.62707E-01 rms(broyden)= 0.62584E-01
rms(prec ) = 0.78613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
2.0094 2.0094 1.1608 1.1608 0.9232 0.5224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20530.34719170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15602246
PAW double counting = 18995.98798485 -18851.65113909
entropy T*S EENTRO = 0.04692267
eigenvalues EBANDS = -2221.32188369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51301419 eV
energy without entropy = -383.55993686 energy(sigma->0) = -383.52865508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1067491E-01 (-0.2264469E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1562843 magnetization
Broyden mixing:
rms(total) = 0.53490E-01 rms(broyden)= 0.53313E-01
rms(prec ) = 0.64730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
2.1695 2.1695 1.2060 1.2060 1.0145 0.7507 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20547.62254092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47401642
PAW double counting = 18979.73898946 -18835.33675837
entropy T*S EENTRO = 0.04281682
eigenvalues EBANDS = -2204.41513299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50233928 eV
energy without entropy = -383.54515610 energy(sigma->0) = -383.51661155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9489946E-02 (-0.1308417E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1542835 magnetization
Broyden mixing:
rms(total) = 0.52094E-01 rms(broyden)= 0.52059E-01
rms(prec ) = 0.61998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
2.5752 2.5752 1.0695 1.0695 0.9728 0.9728 0.7358 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20558.98862843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69986567
PAW double counting = 18986.40710849 -18841.98368185
entropy T*S EENTRO = 0.04807806
eigenvalues EBANDS = -2193.29186158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49284933 eV
energy without entropy = -383.54092739 energy(sigma->0) = -383.50887535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3482150E-02 (-0.6049658E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1515159 magnetization
Broyden mixing:
rms(total) = 0.52984E-01 rms(broyden)= 0.52794E-01
rms(prec ) = 0.60696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
2.6410 2.6410 0.9974 0.9974 1.1079 1.1079 0.9478 0.4718 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20571.55044022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88364871
PAW double counting = 18957.30480735 -18812.85227237
entropy T*S EENTRO = 0.05017523
eigenvalues EBANDS = -2180.94155619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48936718 eV
energy without entropy = -383.53954242 energy(sigma->0) = -383.50609226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6887027E-03 (-0.2950170E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1499439 magnetization
Broyden mixing:
rms(total) = 0.34773E-01 rms(broyden)= 0.34493E-01
rms(prec ) = 0.40362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
2.8642 2.6350 1.0959 1.0959 0.9929 0.9929 0.6442 0.6380 0.6380 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20575.21385403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92744383
PAW double counting = 18950.76669860 -18806.30989317
entropy T*S EENTRO = 0.05014569
eigenvalues EBANDS = -2177.32686712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49005589 eV
energy without entropy = -383.54020158 energy(sigma->0) = -383.50677112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3797323E-02 (-0.3033664E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1505673 magnetization
Broyden mixing:
rms(total) = 0.15549E-01 rms(broyden)= 0.15441E-01
rms(prec ) = 0.22091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
3.0140 2.5168 1.0323 1.0323 1.1434 1.1434 1.0022 0.8813 0.5389 0.5389
0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20579.42073168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97888666
PAW double counting = 18947.47029480 -18803.00740686
entropy T*S EENTRO = 0.05151278
eigenvalues EBANDS = -2173.18267920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49385321 eV
energy without entropy = -383.54536598 energy(sigma->0) = -383.51102413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7726202E-02 (-0.3835051E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1501897 magnetization
Broyden mixing:
rms(total) = 0.12572E-01 rms(broyden)= 0.12564E-01
rms(prec ) = 0.17736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
3.4686 2.5258 1.3270 1.3270 1.0080 1.0080 1.0533 1.0533 0.9381 0.5088
0.5088 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20583.88629443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02182383
PAW double counting = 18949.16593317 -18804.70225100
entropy T*S EENTRO = 0.05158265
eigenvalues EBANDS = -2168.76864393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50157941 eV
energy without entropy = -383.55316206 energy(sigma->0) = -383.51877363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1245648E-01 (-0.6963456E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1495742 magnetization
Broyden mixing:
rms(total) = 0.21462E-01 rms(broyden)= 0.21385E-01
rms(prec ) = 0.24965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
3.9105 2.5448 1.4803 1.4803 0.9140 0.9140 1.1055 1.1055 0.9991 0.5879
0.5418 0.5418 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20591.63316132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07569316
PAW double counting = 18934.77194516 -18790.30062162
entropy T*S EENTRO = 0.05072943
eigenvalues EBANDS = -2161.09489101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51403589 eV
energy without entropy = -383.56476532 energy(sigma->0) = -383.53094570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3412009E-02 (-0.2834738E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1494529 magnetization
Broyden mixing:
rms(total) = 0.17032E-01 rms(broyden)= 0.17015E-01
rms(prec ) = 0.19636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
4.3874 2.5268 1.9774 1.1551 1.0801 1.0801 0.8558 0.8558 0.9237 0.6766
0.6766 0.5320 0.5320 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20594.07135832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09344672
PAW double counting = 18929.06083227 -18784.58818276
entropy T*S EENTRO = 0.05150762
eigenvalues EBANDS = -2158.67996373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51744790 eV
energy without entropy = -383.56895552 energy(sigma->0) = -383.53461711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4450970E-02 (-0.1043810E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1490204 magnetization
Broyden mixing:
rms(total) = 0.18925E-01 rms(broyden)= 0.18920E-01
rms(prec ) = 0.21897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
4.4426 2.4012 2.1431 1.2107 1.2107 0.9131 0.9131 1.2469 1.0331 1.0331
0.7939 0.5230 0.5230 0.4776 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20596.47773233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10912414
PAW double counting = 18928.24249238 -18783.77016617
entropy T*S EENTRO = 0.05103433
eigenvalues EBANDS = -2156.29292153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52189887 eV
energy without entropy = -383.57293320 energy(sigma->0) = -383.53891031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6719507E-02 (-0.1295939E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1491420 magnetization
Broyden mixing:
rms(total) = 0.79702E-02 rms(broyden)= 0.78592E-02
rms(prec ) = 0.91239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
4.9863 2.4095 2.1813 1.3238 1.3238 0.8940 0.8940 1.1872 1.0012 1.0012
0.9026 0.9026 0.5062 0.5062 0.4693 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20597.93188937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10987454
PAW double counting = 18932.33189692 -18787.86071292
entropy T*S EENTRO = 0.05212627
eigenvalues EBANDS = -2154.84618411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52861838 eV
energy without entropy = -383.58074465 energy(sigma->0) = -383.54599380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4425103E-02 (-0.4236071E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1491789 magnetization
Broyden mixing:
rms(total) = 0.91716E-02 rms(broyden)= 0.91419E-02
rms(prec ) = 0.10524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
5.4306 2.4323 2.4323 1.4948 1.4948 0.9386 0.9386 0.9879 0.9879 1.0950
1.0950 1.0632 0.6599 0.5133 0.5133 0.4907 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20599.42666914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11136470
PAW double counting = 18931.28869868 -18786.81594141
entropy T*S EENTRO = 0.05226538
eigenvalues EBANDS = -2153.35903198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53304348 eV
energy without entropy = -383.58530886 energy(sigma->0) = -383.55046527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4179474E-02 (-0.6284156E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1492106 magnetization
Broyden mixing:
rms(total) = 0.36192E-02 rms(broyden)= 0.35944E-02
rms(prec ) = 0.42704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
6.3861 2.7612 2.4851 1.5778 1.5778 0.9913 0.9913 0.9375 0.9375 1.0847
1.0847 0.9524 0.7805 0.7805 0.5151 0.5151 0.4830 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20600.41407652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10822111
PAW double counting = 18931.66752911 -18787.19431466
entropy T*S EENTRO = 0.05171439
eigenvalues EBANDS = -2152.37256670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53722295 eV
energy without entropy = -383.58893735 energy(sigma->0) = -383.55446108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2428318E-02 (-0.1187800E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1491418 magnetization
Broyden mixing:
rms(total) = 0.32604E-02 rms(broyden)= 0.32588E-02
rms(prec ) = 0.37736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
6.6028 2.9817 2.4290 1.5780 1.5780 0.9273 0.9273 1.0196 1.0196 1.1023
1.0661 1.0661 0.9077 0.9077 0.7079 0.5147 0.5147 0.4840 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.08316605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10773788
PAW double counting = 18932.24935659 -18787.77591639
entropy T*S EENTRO = 0.05170738
eigenvalues EBANDS = -2151.70564099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53965127 eV
energy without entropy = -383.59135866 energy(sigma->0) = -383.55688707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1738514E-02 (-0.7106043E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1490617 magnetization
Broyden mixing:
rms(total) = 0.28864E-02 rms(broyden)= 0.28678E-02
rms(prec ) = 0.33228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
7.2966 3.4636 2.2417 2.2417 1.4878 1.4878 0.9540 0.9540 0.9610 0.9610
1.1533 1.1533 0.9095 0.9095 0.9269 0.7153 0.5144 0.5144 0.4851 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.32465099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10509327
PAW double counting = 18932.99632403 -18788.52286344
entropy T*S EENTRO = 0.05142160
eigenvalues EBANDS = -2151.46298456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54138979 eV
energy without entropy = -383.59281138 energy(sigma->0) = -383.55853032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2350661E-02 (-0.1715668E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1490742 magnetization
Broyden mixing:
rms(total) = 0.24300E-02 rms(broyden)= 0.24180E-02
rms(prec ) = 0.27551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
7.7088 3.7979 2.2463 1.8484 1.6874 1.6874 0.9639 0.9639 0.9868 0.9868
1.0632 1.0632 1.0225 1.0225 0.8456 0.8456 0.6725 0.5141 0.5141 0.2725
0.4861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.49692959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09929918
PAW double counting = 18933.99105742 -18789.51706641
entropy T*S EENTRO = 0.05164245
eigenvalues EBANDS = -2151.28801380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54374045 eV
energy without entropy = -383.59538290 energy(sigma->0) = -383.56095460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6196319E-03 (-0.2875425E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1490547 magnetization
Broyden mixing:
rms(total) = 0.90442E-03 rms(broyden)= 0.89060E-03
rms(prec ) = 0.10510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
7.9483 4.1627 2.4080 2.4080 1.7932 1.7932 0.9503 0.9503 1.1947 1.1947
0.9510 0.9510 1.0583 1.0583 1.0535 0.7908 0.7908 0.6706 0.5141 0.5141
0.2725 0.4861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.60101368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09796293
PAW double counting = 18934.16863369 -18789.69473470
entropy T*S EENTRO = 0.05151066
eigenvalues EBANDS = -2151.18298929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54436008 eV
energy without entropy = -383.59587074 energy(sigma->0) = -383.56153030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.5705501E-03 (-0.3487638E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1490704 magnetization
Broyden mixing:
rms(total) = 0.97909E-03 rms(broyden)= 0.97449E-03
rms(prec ) = 0.11224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
8.3098 4.6936 2.5670 2.5670 1.9203 1.9203 1.2191 1.2191 0.9512 0.9512
0.9450 0.9450 1.0795 1.0795 1.0703 0.8435 0.8435 0.7431 0.2725 0.5140
0.5140 0.6365 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.59796651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09662090
PAW double counting = 18933.80116492 -18789.32729172
entropy T*S EENTRO = 0.05164155
eigenvalues EBANDS = -2151.18537006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54493063 eV
energy without entropy = -383.59657218 energy(sigma->0) = -383.56214448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2452273E-03 (-0.1034670E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1490424 magnetization
Broyden mixing:
rms(total) = 0.41867E-03 rms(broyden)= 0.41657E-03
rms(prec ) = 0.46832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
8.3926 4.8999 2.5953 2.5953 1.8531 1.8531 1.2708 1.2708 0.9482 0.9482
0.9342 0.9342 1.1361 1.1361 1.0919 0.9693 0.9693 0.7916 0.7916 0.2725
0.5140 0.5140 0.6374 0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.63127494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09673973
PAW double counting = 18933.74045010 -18789.26662480
entropy T*S EENTRO = 0.05160286
eigenvalues EBANDS = -2151.15233911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54517586 eV
energy without entropy = -383.59677871 energy(sigma->0) = -383.56237681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8942228E-04 (-0.3239814E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1490193 magnetization
Broyden mixing:
rms(total) = 0.35085E-03 rms(broyden)= 0.35015E-03
rms(prec ) = 0.39346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6194
8.5903 5.4118 2.8209 2.6491 1.8657 1.8657 1.6585 1.3150 1.3150 0.9491
0.9491 0.9402 0.9402 1.1512 1.1512 1.0070 1.0070 0.8439 0.8439 0.7839
0.2725 0.5140 0.5140 0.6399 0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.63904163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09684080
PAW double counting = 18933.66123459 -18789.18745586
entropy T*S EENTRO = 0.05158732
eigenvalues EBANDS = -2151.14470081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54526528 eV
energy without entropy = -383.59685260 energy(sigma->0) = -383.56246105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8772915E-04 (-0.3852133E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1490101 magnetization
Broyden mixing:
rms(total) = 0.27106E-03 rms(broyden)= 0.27007E-03
rms(prec ) = 0.31643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
8.7678 5.6469 3.2102 2.4296 1.9792 1.7833 1.7833 1.3918 1.3918 0.9493
0.9493 0.9412 0.9412 1.2241 1.0956 1.0956 1.0051 1.0051 0.8944 0.8136
0.8136 0.2725 0.5140 0.5140 0.6360 0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.64484951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09686922
PAW double counting = 18933.54147086 -18789.06768379
entropy T*S EENTRO = 0.05156649
eigenvalues EBANDS = -2151.13899658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54535301 eV
energy without entropy = -383.59691950 energy(sigma->0) = -383.56254184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3104851E-04 (-0.1513048E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1490154 magnetization
Broyden mixing:
rms(total) = 0.16803E-03 rms(broyden)= 0.16778E-03
rms(prec ) = 0.19203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
8.7699 5.7619 3.2353 2.3349 1.9281 1.9281 1.7512 1.6653 1.3645 1.3645
0.9491 0.9491 0.9420 0.9420 1.1849 1.1849 1.1441 0.9493 0.9493 0.8292
0.8292 0.2725 0.5140 0.5140 0.7561 0.6371 0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.64783980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09688163
PAW double counting = 18933.49174191 -18789.01795412
entropy T*S EENTRO = 0.05157530
eigenvalues EBANDS = -2151.13605927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54538406 eV
energy without entropy = -383.59695935 energy(sigma->0) = -383.56257582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1843466E-04 (-0.7429047E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1490190 magnetization
Broyden mixing:
rms(total) = 0.89192E-04 rms(broyden)= 0.88810E-04
rms(prec ) = 0.10162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6752
8.8795 6.1138 3.8098 2.5558 2.2050 2.2050 1.6649 1.6649 1.3731 1.3731
0.9492 0.9492 1.2713 0.9421 0.9421 1.0981 1.0981 0.9942 0.9942 0.2725
0.5140 0.5140 0.9255 0.8334 0.8334 0.8053 0.6373 0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.64736728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09686722
PAW double counting = 18933.53436081 -18789.06058614
entropy T*S EENTRO = 0.05157939
eigenvalues EBANDS = -2151.13652679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54540249 eV
energy without entropy = -383.59698188 energy(sigma->0) = -383.56259562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1303597E-04 (-0.5966974E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1490188 magnetization
Broyden mixing:
rms(total) = 0.12298E-03 rms(broyden)= 0.12224E-03
rms(prec ) = 0.13556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
8.9451 6.2180 4.0252 2.4842 2.4842 1.8949 1.8949 1.5131 1.5131 1.2873
1.2873 0.9492 0.9492 0.9417 0.9417 1.1792 1.1792 1.0622 1.0622 0.8836
0.8836 0.8586 0.8586 0.2725 0.7750 0.5140 0.5140 0.4862 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.64755457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09682721
PAW double counting = 18933.51656474 -18789.04277625
entropy T*S EENTRO = 0.05158105
eigenvalues EBANDS = -2151.13632802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54541553 eV
energy without entropy = -383.59699658 energy(sigma->0) = -383.56260921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3015899E-05 (-0.2159200E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1490188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37456471
-Hartree energ DENC = -20601.64802811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09683148
PAW double counting = 18933.50445796 -18789.03066422
entropy T*S EENTRO = 0.05157938
eigenvalues EBANDS = -2151.13586533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54541854 eV
energy without entropy = -383.59699793 energy(sigma->0) = -383.56261167
--------------------------------------------------------------------------------------------------------
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 -57.6083 2 -57.5337 3 -57.8987 4 -57.6684 5 -57.6026
6 -58.0164 7 -93.1821 8 -93.4711 9 -93.3242 10 -93.0483
11 -93.0033 12 -93.2070 13 -93.5760 14 -93.2201 15 -93.0182
16 -93.0206 17 -79.4799 18 -79.9380 19 -80.3983 20 -80.1575
21 -79.5319 22 -79.8612 23 -80.4948 24 -80.2708 25 -72.2239
26 -72.4034 27 -72.5456 28 -72.0618 29 -72.3612 30 -72.5271
31 -41.7106 32 -41.6305 33 -43.5406 34 -41.3450 35 -41.2919
36 -41.3741 37 -41.6869 38 -41.7093 39 -41.6636 40 -44.7577
41 -44.5870 42 -40.0797 43 -39.9827 44 -40.0490 45 -40.0418
46 -39.9528 47 -40.0350 48 -43.1111 49 -43.1233 50 -43.2375
51 -43.2469 52 -41.7928 53 -41.6971 54 -43.6035 55 -41.4280
56 -41.3660 57 -41.4429 58 -41.8008 59 -41.8511 60 -41.7838
61 -44.8047 62 -44.7028 63 -40.0114 64 -39.9370 65 -40.0801
66 -40.0398 67 -40.0054 68 -40.0073 69 -43.1214 70 -43.1297
71 -43.1958 72 -43.1975
E-fermi : -5.3933 XC(G=0): -1.0457 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0546 2.00000
2 -24.9145 2.00000
3 -24.4871 2.00000
4 -24.4107 2.00000
5 -24.2216 2.00000
6 -24.2149 2.00000
7 -23.6943 2.00000
8 -23.6870 2.00000
9 -20.7280 2.00000
10 -20.7005 2.00000
11 -20.5419 2.00000
12 -20.5332 2.00000
13 -19.7789 2.00000
14 -19.7157 2.00000
15 -17.3019 2.00000
16 -17.2093 2.00000
17 -16.8057 2.00000
18 -16.7293 2.00000
19 -16.4052 2.00000
20 -16.3518 2.00000
21 -13.7536 2.00000
22 -13.7022 2.00000
23 -13.4234 2.00000
24 -13.3402 2.00000
25 -13.0162 2.00000
26 -12.9313 2.00000
27 -12.5221 2.00000
28 -12.4133 2.00000
29 -12.3754 2.00000
30 -12.3595 2.00000
31 -11.7833 2.00000
32 -11.7729 2.00000
33 -11.6486 2.00000
34 -11.5989 2.00000
35 -11.5249 2.00000
36 -11.5178 2.00000
37 -10.6637 2.00000
38 -10.6561 2.00000
39 -10.2850 2.00000
40 -10.2158 2.00000
41 -10.0042 2.00000
42 -9.9734 2.00000
43 -9.8613 2.00000
44 -9.8433 2.00000
45 -9.7780 2.00000
46 -9.7681 2.00000
47 -9.6781 2.00000
48 -9.6140 2.00000
49 -9.4988 2.00000
50 -9.4641 2.00000
51 -9.3838 2.00000
52 -9.3367 2.00000
53 -9.2507 2.00000
54 -9.1974 2.00000
55 -9.1318 2.00000
56 -9.1119 2.00000
57 -8.8347 2.00000
58 -8.8196 2.00000
59 -8.7461 2.00000
60 -8.6585 2.00000
61 -8.6028 2.00000
62 -8.5146 2.00000
63 -8.2886 2.00000
64 -8.2462 2.00000
65 -8.1730 2.00000
66 -8.1608 2.00000
67 -8.0222 2.00000
68 -7.9853 2.00000
69 -7.8372 2.00000
70 -7.7828 2.00000
71 -7.6661 2.00000
72 -7.5941 2.00000
73 -7.4524 2.00000
74 -7.3701 2.00000
75 -7.2929 2.00000
76 -7.2865 2.00000
77 -7.2150 2.00000
78 -7.0808 2.00000
79 -7.0716 2.00000
80 -7.0425 2.00000
81 -6.8809 2.00000
82 -6.8113 2.00000
83 -6.7323 2.00000
84 -6.6364 2.00000
85 -6.3004 2.00000
86 -6.2112 2.00000
87 -6.0381 2.00005
88 -6.0116 2.00011
89 -5.6167 2.06676
90 -5.6155 2.06627
91 -5.5530 1.97930
92 -5.5246 1.88751
93 -0.9101 -0.00000
94 -0.7278 -0.00000
95 -0.4961 -0.00000
96 -0.4735 -0.00000
97 -0.3075 -0.00000
98 -0.2718 -0.00000
99 -0.0985 -0.00000
100 -0.0570 0.00000
101 0.0557 0.00000
102 0.1959 0.00000
103 0.2350 0.00000
104 0.2586 0.00000
105 0.3019 0.00000
106 0.3530 0.00000
107 0.3971 0.00000
108 0.4208 0.00000
109 0.4764 0.00000
110 0.4933 0.00000
111 0.5181 0.00000
112 0.5857 0.00000
113 0.5942 0.00000
114 0.6735 0.00000
115 0.7023 0.00000
116 0.7110 0.00000
117 0.7341 0.00000
118 0.7810 0.00000
119 0.7991 0.00000
120 0.8185 0.00000
121 0.8609 0.00000
122 0.8751 0.00000
123 0.9196 0.00000
124 0.9236 0.00000
125 0.9983 0.00000
126 1.0270 0.00000
127 1.0593 0.00000
128 1.0678 0.00000
129 1.0755 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.078 1.330 -0.013 0.156 0.085 -0.001 0.017 0.010
0.019 -0.013 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.156 -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 2999.02604 5397.12239 5866.21367 960.75847 1029.08406 -825.22283
Hartree 5086.65322 7421.80500 8093.18623 727.51256 865.44423 -786.94196
E(xc) -724.01504 -723.57000 -724.02910 0.71974 0.39801 0.00948
Local -10066.11130-14781.71687-15963.78140 -1645.60974 -1881.11561 1624.65824
n-local -63.51566 -63.60647 -66.43846 0.25025 0.68227 1.17102
augment 10.08783 9.32708 11.91561 -2.13159 -0.62570 -0.49256
Kinetic 2733.84411 2716.62007 2758.60214 -41.28629 -13.77256 -13.06113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2680474 -11.2560506 -11.5685641 0.2133963 0.0947124 0.1202722
in kB -2.0059344 -2.0037988 -2.0594324 0.0379887 0.0168607 0.0214108
external PRESSURE = -2.0230552 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
-----------------------------------------------------------------------------------------------
0.820E+02 -.149E+02 0.117E+03 -.807E+02 0.148E+02 -.113E+03 -.136E+01 0.175E+00 -.338E+01 -.974E-04 -.984E-04 0.218E-04
-.322E+02 0.124E+03 -.749E+02 0.305E+02 -.122E+03 0.741E+02 0.172E+01 -.246E+01 0.785E+00 -.138E-03 -.273E-04 0.107E-05
-.591E+02 0.171E+02 0.420E+02 0.569E+02 -.153E+02 -.416E+02 0.226E+01 -.178E+01 -.357E+00 -.204E-03 -.323E-04 -.244E-04
-.584E+02 -.111E+02 0.121E+03 0.573E+02 0.964E+01 -.118E+03 0.112E+01 0.147E+01 -.326E+01 -.107E-03 -.585E-04 -.104E-04
0.984E+02 0.326E+02 -.637E+02 -.954E+02 -.327E+02 0.629E+02 -.308E+01 0.128E+00 0.829E+00 -.178E-03 -.988E-04 0.133E-04
0.121E+03 0.837E+02 0.696E+02 -.119E+03 -.835E+02 -.687E+02 -.294E+01 -.231E+00 -.838E+00 -.918E-04 0.476E-04 0.305E-04
0.591E+01 0.215E+02 -.983E+00 -.228E+01 -.217E+02 0.929E+00 -.359E+01 0.171E+00 0.511E-01 -.571E-04 -.111E-03 -.497E-04
-.354E+01 -.214E+02 0.587E+02 0.410E+01 0.180E+02 -.594E+02 -.546E+00 0.333E+01 0.787E+00 -.116E-03 -.653E-04 0.112E-04
0.171E+03 -.127E+03 -.121E+02 -.173E+03 0.129E+03 0.127E+02 0.232E+01 -.205E+01 -.607E+00 -.267E-04 -.294E-03 -.194E-03
0.889E+02 0.755E+02 -.134E+03 -.893E+02 -.764E+02 0.137E+03 0.387E+00 0.888E+00 -.222E+01 0.302E-03 -.123E-03 -.161E-03
0.596E+02 0.183E+03 -.159E+02 -.590E+02 -.185E+03 0.152E+02 -.549E+00 0.235E+01 0.676E+00 -.126E-04 0.171E-03 -.959E-03
0.105E+02 0.331E+02 0.654E+01 -.127E+02 -.354E+02 -.681E+01 0.223E+01 0.235E+01 0.252E+00 -.167E-03 -.203E-03 -.703E-05
0.176E+02 0.478E+02 0.751E+02 -.201E+02 -.458E+02 -.760E+02 0.243E+01 -.200E+01 0.937E+00 -.781E-04 -.453E-04 0.185E-04
-.224E+03 0.143E+02 -.187E+02 0.227E+03 -.142E+02 0.195E+02 -.335E+01 0.235E-01 -.861E+00 0.458E-04 -.274E-03 -.175E-03
-.114E+02 -.715E+02 -.132E+03 0.102E+02 0.719E+02 0.134E+03 0.100E+01 -.442E+00 -.224E+01 -.716E-03 -.942E-04 -.436E-04
-.595E+01 -.171E+03 0.173E+02 0.524E+01 0.172E+03 -.185E+02 0.749E+00 -.155E+01 0.102E+01 -.152E-03 0.103E-03 -.487E-03
0.103E+03 -.185E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.251E+02 0.155E+01 -.286E+02 -.335E-04 -.185E-03 -.696E-04
0.139E+03 -.438E+01 0.489E+02 -.138E+03 -.544E+01 -.600E+02 -.999E+00 0.981E+01 0.110E+02 -.150E-03 -.310E-03 -.182E-03
-.228E+02 -.246E+03 -.158E+03 -.636E+01 0.238E+03 0.176E+03 0.291E+02 0.805E+01 -.172E+02 -.158E-03 -.137E-03 0.144E-04
0.688E+02 -.228E+03 0.237E+03 -.104E+03 0.240E+03 -.244E+03 0.355E+02 -.121E+02 0.682E+01 -.147E-03 -.207E-03 0.478E-04
-.212E+03 0.139E+03 -.254E+03 0.230E+03 -.122E+03 0.283E+03 -.179E+02 -.173E+02 -.290E+02 -.175E-03 -.188E-03 0.825E-05
-.775E+02 -.569E+02 0.218E+02 0.652E+02 0.680E+02 -.281E+02 0.123E+02 -.111E+02 0.635E+01 -.177E-03 -.321E-03 -.128E-03
-.898E+02 0.248E+03 -.141E+03 0.947E+02 -.223E+03 0.166E+03 -.481E+01 -.246E+02 -.251E+02 -.119E-03 0.288E-04 0.107E-03
-.199E+03 0.179E+03 0.203E+03 0.232E+03 -.189E+03 -.189E+03 -.333E+02 0.105E+02 -.143E+02 -.756E-04 0.132E-04 0.720E-04
0.125E+03 0.629E+02 -.540E+02 -.125E+03 -.644E+02 0.547E+02 -.306E+00 0.159E+01 -.653E+00 0.300E-03 -.318E-03 -.650E-03
0.991E+02 0.131E+03 0.161E+03 -.967E+02 -.146E+03 -.159E+03 -.235E+01 0.150E+02 -.269E+01 0.855E-04 -.495E-03 -.584E-04
0.205E+03 -.311E+02 -.702E+02 -.204E+03 0.215E+02 0.795E+02 -.302E+00 0.960E+01 -.936E+01 0.134E-03 -.499E-04 -.186E-03
-.103E+03 -.915E+02 -.407E+02 0.104E+03 0.925E+02 0.405E+02 -.583E+00 -.921E+00 0.305E+00 -.275E-03 -.570E-04 -.336E-03
-.783E+02 -.122E+03 0.176E+03 0.704E+02 0.135E+03 -.175E+03 0.767E+01 -.133E+02 -.241E+00 -.187E-03 0.766E-04 -.289E-03
-.170E+03 -.907E+02 -.125E+03 0.160E+03 0.945E+02 0.136E+03 0.104E+02 -.377E+01 -.107E+02 0.138E-03 -.331E-04 -.204E-03
0.181E+02 0.434E+02 0.689E+02 -.183E+02 -.472E+02 -.725E+02 0.113E+00 0.384E+01 0.361E+01 -.301E-04 -.228E-04 0.270E-05
0.640E+02 -.534E+02 0.447E+02 -.676E+02 0.569E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 -.103E-04 -.374E-04 0.801E-05
-.403E+02 -.847E+02 -.282E+02 0.462E+02 0.901E+02 0.267E+02 -.581E+01 -.541E+01 0.144E+01 0.179E-04 -.163E-05 -.123E-04
0.821E+00 0.711E+02 0.275E+02 -.130E+01 -.752E+02 -.310E+02 0.480E+00 0.404E+01 0.350E+01 -.462E-04 -.819E-05 -.689E-05
0.114E+02 0.432E+02 -.715E+02 -.132E+02 -.450E+02 0.762E+02 0.184E+01 0.179E+01 -.474E+01 -.300E-04 -.127E-04 0.166E-04
-.551E+02 0.148E+02 -.294E+02 0.603E+02 -.138E+02 0.300E+02 -.522E+01 -.103E+01 -.652E+00 -.212E-04 -.534E-05 0.126E-04
-.543E+02 -.330E+02 0.748E+01 0.589E+02 0.356E+02 -.751E+01 -.469E+01 -.261E+01 0.377E-01 -.547E-04 -.604E-05 -.918E-05
-.295E+01 0.346E+02 0.635E+02 0.279E+01 -.376E+02 -.680E+02 0.162E+00 0.301E+01 0.444E+01 -.436E-04 -.134E-04 -.230E-04
-.131E+02 0.364E+02 -.408E+02 0.133E+02 -.398E+02 0.450E+02 -.193E+00 0.337E+01 -.422E+01 -.486E-04 -.102E-04 0.948E-05
-.747E+02 -.907E+02 -.352E+02 0.810E+02 0.958E+02 0.367E+02 -.635E+01 -.513E+01 -.151E+01 -.326E-04 -.234E-04 0.740E-05
-.747E+02 -.464E+02 0.709E+02 0.819E+02 0.480E+02 -.748E+02 -.715E+01 -.159E+01 0.391E+01 -.378E-04 -.416E-04 0.153E-04
0.290E+02 -.470E+02 -.378E+02 -.293E+02 0.489E+02 0.402E+02 0.303E+00 -.192E+01 -.241E+01 0.226E-04 -.247E-04 -.165E-04
0.511E+02 -.357E+02 0.375E+02 -.527E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 0.179E-04 -.864E-04 -.336E-04
0.317E+02 0.505E+02 -.233E+02 -.326E+02 -.535E+02 0.236E+02 0.818E+00 0.299E+01 -.286E+00 0.588E-04 -.213E-04 -.400E-04
0.158E+01 -.346E+01 -.554E+02 -.135E+00 0.445E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.722E-04 -.188E-04 0.315E-06
-.191E+02 0.490E+02 -.137E+02 0.219E+02 -.499E+02 0.145E+02 -.284E+01 0.908E+00 -.779E+00 -.805E-04 0.361E-04 -.117E-03
0.389E+02 0.563E+02 -.502E+01 -.410E+02 -.585E+02 0.565E+01 0.205E+01 0.225E+01 -.631E+00 0.757E-04 0.827E-04 -.123E-03
-.361E+02 -.109E+02 0.613E+02 0.417E+02 0.142E+02 -.644E+02 -.567E+01 -.328E+01 0.300E+01 -.380E-03 -.242E-03 0.201E-03
0.826E+02 0.121E+01 0.624E+02 -.886E+02 0.172E+00 -.660E+02 0.602E+01 -.138E+01 0.365E+01 0.414E-03 -.114E-03 0.250E-03
0.328E+02 -.778E+02 -.370E+02 -.329E+02 0.846E+02 0.396E+02 0.686E-01 -.675E+01 -.261E+01 0.221E-04 0.185E-04 -.194E-04
0.828E+02 0.409E+01 0.468E+02 -.876E+02 -.499E+01 -.520E+02 0.486E+01 0.895E+00 0.523E+01 0.952E-05 -.835E-05 -.620E-04
0.211E+02 -.355E+02 0.665E+02 -.238E+02 0.386E+02 -.698E+02 0.273E+01 -.306E+01 0.329E+01 -.413E-04 0.220E-05 -.165E-04
-.815E+02 -.521E+01 0.434E+02 0.865E+02 0.573E+01 -.448E+02 -.506E+01 -.513E+00 0.143E+01 -.138E-04 -.157E-04 -.517E-05
-.303E+02 0.100E+03 -.195E+02 0.300E+02 -.108E+03 0.175E+02 0.246E+00 0.780E+01 0.200E+01 -.247E-04 -.302E-04 0.378E-05
0.449E+02 -.227E+02 0.287E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.323E+01 0.322E+01 -.558E-04 -.722E-05 -.125E-04
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.199E+00 -.209E+01 -.497E+01 -.532E-04 -.196E-04 0.284E-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 -.205E-04 0.116E-04
0.378E+02 0.743E+02 0.153E+02 -.392E+02 -.794E+02 -.156E+02 0.141E+01 0.518E+01 0.339E+00 -.412E-05 0.552E-04 0.110E-04
0.370E+02 -.888E+01 0.668E+02 -.384E+02 0.112E+02 -.714E+02 0.142E+01 -.233E+01 0.459E+01 -.168E-04 0.383E-05 0.307E-04
0.593E+02 0.112E+01 -.250E+02 -.623E+02 0.110E+01 0.289E+02 0.304E+01 -.222E+01 -.386E+01 -.513E-05 0.409E-06 -.139E-04
-.210E+02 0.125E+03 -.138E+02 0.218E+02 -.134E+03 0.137E+02 -.786E+00 0.825E+01 0.954E-01 -.178E-04 0.387E-04 0.193E-04
0.166E+02 0.292E+02 0.111E+03 -.198E+02 -.300E+02 -.118E+03 0.316E+01 0.798E+00 0.763E+01 0.105E-05 0.910E-05 0.478E-04
-.553E+02 0.217E+02 -.396E+02 0.567E+02 -.230E+02 0.421E+02 -.136E+01 0.126E+01 -.248E+01 0.548E-05 -.816E-04 -.106E-04
-.680E+02 0.238E+01 0.333E+02 0.699E+02 -.240E+01 -.357E+02 -.196E+01 0.134E-01 0.237E+01 0.113E-04 -.242E-04 -.498E-04
0.119E+02 -.501E+02 -.261E+02 -.136E+02 0.527E+02 0.264E+02 0.170E+01 -.255E+01 -.254E+00 -.123E-03 0.522E-04 -.212E-05
0.281E+01 0.150E+02 -.514E+02 -.385E+01 -.172E+02 0.534E+02 0.105E+01 0.221E+01 -.194E+01 -.112E-03 -.653E-04 0.345E-04
0.264E+02 -.304E+02 0.116E+01 -.293E+02 0.304E+02 -.923E+00 0.298E+01 0.187E-01 -.229E+00 -.589E-04 0.124E-04 -.450E-04
-.226E+02 -.633E+02 0.742E+00 0.236E+02 0.662E+02 -.199E+00 -.103E+01 -.285E+01 -.522E+00 -.357E-04 0.217E-04 -.529E-04
0.213E+02 0.340E+02 0.655E+02 -.249E+02 -.394E+02 -.687E+02 0.359E+01 0.533E+01 0.327E+01 0.190E-04 0.865E-04 0.834E-05
-.885E+02 -.242E+02 0.533E+02 0.953E+02 0.248E+02 -.560E+02 -.672E+01 -.621E+00 0.266E+01 -.132E-03 -.884E-05 0.681E-05
-.774E+02 0.420E+02 -.375E+02 0.818E+02 -.472E+02 0.395E+02 -.449E+01 0.521E+01 -.196E+01 0.274E-03 -.302E-03 0.895E-04
-.664E+02 -.721E+02 0.138E+02 0.699E+02 0.776E+02 -.165E+02 -.354E+01 -.552E+01 0.278E+01 0.216E-03 0.311E-03 -.174E-03
-----------------------------------------------------------------------------------------------
-.427E+02 0.224E+02 0.921E+02 -.512E-12 0.284E-12 0.171E-12 0.427E+02 -.224E+02 -.921E+02 -.294E-02 -.393E-02 -.390E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47771 11.19669 6.32429 -0.008076 -0.001658 -0.001871
10.85577 9.01750 8.52152 -0.005721 -0.002949 0.001942
13.60757 10.88858 6.16727 -0.007660 0.002404 -0.003317
17.78118 6.45595 4.65348 -0.005503 -0.009539 -0.001856
15.85948 7.30227 6.95689 -0.004869 -0.002373 0.002501
15.47534 4.46102 4.03157 -0.003057 -0.005013 0.001873
9.90478 10.53577 7.99002 0.041892 0.017627 -0.002266
12.13399 12.04033 6.26042 0.010600 0.007208 -0.002475
6.74652 10.20903 8.32972 0.041750 0.024514 -0.015995
5.07922 8.54995 10.18021 0.006444 -0.003232 0.019160
6.62773 7.23519 7.84120 0.009089 -0.014857 0.002409
17.63722 7.12674 6.40821 0.014926 0.039096 -0.014059
17.30231 4.67413 4.38514 -0.001281 0.019807 0.003691
19.62946 9.52388 6.91341 -0.011822 0.049065 -0.041926
19.35816 11.69833 8.97582 -0.168003 -0.076596 -0.114264
18.44436 12.21809 6.13518 0.037670 -0.013676 -0.180636
10.00484 11.74180 9.11879 -0.027094 -0.025715 0.003806
8.31775 10.09939 7.87004 -0.053260 -0.011770 0.005755
12.18473 12.92513 7.68866 -0.023084 -0.015603 0.003406
12.14453 13.06435 4.94729 -0.025463 -0.012527 0.031020
18.49556 6.14565 7.42902 -0.000342 -0.025599 0.003217
18.31719 8.62815 6.48329 -0.015172 -0.032023 0.007971
17.76280 3.90176 5.79862 0.003891 -0.009333 0.004986
18.19350 3.93337 3.18750 -0.000922 -0.009169 -0.023500
6.15964 8.63451 8.80187 -0.004465 0.005776 -0.002829
6.66400 7.48749 6.13827 -0.024666 0.005037 -0.000314
3.65418 9.51713 10.07356 -0.007960 -0.009269 -0.018792
19.16399 11.14539 7.31880 0.059623 0.001724 0.136863
18.78204 11.82835 4.49127 -0.158872 0.045213 0.123402
20.94137 12.09457 9.52365 0.189576 0.044711 -0.015786
10.46487 10.38812 5.57358 0.000657 -0.000509 0.000726
9.72839 11.93903 5.99452 0.001936 -0.006691 0.000242
10.71718 12.38489 8.92268 0.020274 0.013200 -0.008220
10.75631 8.19724 7.79440 0.000849 -0.003936 0.001266
10.47652 8.65628 9.48945 0.001086 -0.001961 0.001506
11.92706 9.23796 8.64536 -0.004865 0.001340 -0.002155
14.56111 11.44097 6.15631 0.004053 0.005037 0.001074
13.56662 10.27600 5.25346 0.002761 -0.004937 -0.007614
13.63625 10.20500 7.02882 -0.003574 0.001743 0.002375
12.93862 13.51562 7.84168 0.012227 0.013153 0.000045
12.99390 13.23325 4.51207 0.021172 0.003284 -0.015058
6.57603 11.12299 9.49972 -0.006448 -0.005464 -0.001480
5.98341 10.74176 7.16337 -0.006952 -0.005293 0.002044
4.69340 7.11576 10.30283 -0.002713 0.000733 0.004149
5.77135 9.03714 11.40822 0.003797 0.001632 -0.005079
8.00586 6.80127 8.21467 -0.007540 0.003114 -0.003749
5.63388 6.16683 8.14659 0.000923 0.002128 -0.006431
7.45817 7.96385 5.71799 0.004348 0.004662 -0.006922
5.80928 7.69785 5.62746 0.011523 0.003219 0.001287
3.64875 10.46944 10.42805 0.003018 0.013536 0.004318
2.97442 9.39693 9.32643 0.006740 0.003407 0.011685
17.19853 7.09110 3.96419 0.002653 0.002154 0.000683
18.84105 6.55805 4.35959 -0.000836 0.002579 0.001218
18.45027 5.20273 7.16569 0.000967 0.017646 0.003104
15.28525 7.96229 6.28917 0.001497 0.005894 -0.002860
15.82245 7.73022 7.97019 -0.000522 0.001923 0.000364
15.35578 6.32408 6.99158 -0.003786 -0.000665 -0.003786
15.19697 3.39837 3.96195 0.002453 -0.001876 0.003068
15.19677 4.94382 3.08101 -0.000707 -0.002860 0.006245
14.86274 4.91829 4.82320 0.001834 -0.003758 0.001797
17.84431 2.93489 5.76431 0.007582 0.006401 -0.001543
17.79840 3.85443 2.30563 0.008079 0.003885 0.014228
20.28976 8.94900 8.12248 0.009936 -0.007228 0.013849
20.57990 9.51611 5.76244 0.003052 -0.005369 0.007026
18.53295 12.93869 9.07242 0.007487 0.019073 0.014928
18.86733 10.63781 9.89770 0.008526 -0.009478 0.031065
16.95104 12.20393 6.24890 0.016193 0.000516 0.013176
18.95657 13.59436 6.40230 -0.000910 0.003874 0.021112
18.28504 11.06666 4.03839 -0.018375 -0.033040 -0.011851
19.72561 11.90322 4.12679 0.117327 0.001434 -0.039383
21.58433 11.34910 9.78779 -0.037917 0.045732 -0.008157
21.45160 12.87674 9.11294 -0.045973 -0.069516 0.049593
-----------------------------------------------------------------------------------
total drift: -0.000759 0.031965 -0.000229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5454185435 eV
energy without entropy= -383.5969979277 energy(sigma->0) = -383.56261167
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.316 1.947
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.983 0.238 1.899
16 0.679 0.978 0.239 1.896
17 1.244 2.948 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 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 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 3.178
29 0.961 2.242 0.014 3.217
30 0.965 2.231 0.014 3.210
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 0.162 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 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 313.692
User time (sec): 308.362
System time (sec): 5.331
Elapsed time (sec): 313.953
Maximum memory used (kb): 2911696.
Average memory used (kb): N/A
Minor page faults: 261401
Major page faults: 0
Voluntary context switches: 5099