iterations/neb0_image05_iter49_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 08:23:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.214 0.527 0.323- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.640 0.489- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.555 0.582 0.502- 57 1.09 56 1.10 55 1.11 12 1.85
6 0.597 0.776 0.489- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.267 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.167 0.536 0.242- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.74
10 0.446 0.474 0.352- 45 1.49 44 1.49 25 1.74 27 1.75
11 0.373 0.422 0.482- 47 1.49 46 1.50 26 1.73 25 1.76
12 0.610 0.576 0.445- 21 1.65 22 1.65 5 1.85 4 1.87
13 0.645 0.726 0.444- 23 1.67 24 1.68 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.49 63 1.51 22 1.64 28 1.75
15 0.573 0.321 0.368- 66 1.50 65 1.50 30 1.72 28 1.73
16 0.567 0.367 0.562- 67 1.49 68 1.49 29 1.75 28 1.78
17 0.280 0.522 0.183- 33 0.98 7 1.66
18 0.307 0.511 0.353- 7 1.65 9 1.65
19 0.191 0.562 0.148- 40 0.98 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.67
21 0.603 0.584 0.337- 54 0.98 12 1.65
22 0.629 0.500 0.466- 14 1.64 12 1.65
23 0.640 0.715 0.334- 61 0.97 13 1.67
24 0.692 0.768 0.459- 62 0.96 13 1.68
25 0.392 0.475 0.398- 10 1.74 9 1.74 11 1.76
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73
27 0.462 0.558 0.348- 50 1.00 51 1.03 10 1.75
28 0.592 0.370 0.455- 15 1.73 14 1.75 16 1.78
29 0.604 0.386 0.650- 70 0.98 69 0.99 16 1.75
30 0.607 0.258 0.329- 71 1.02 72 1.04 15 1.72
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.11
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.378 0.248- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.172 0.585 0.105- 19 0.98
41 0.103 0.583 0.296- 20 0.97
42 0.375 0.559 0.268- 9 1.48
43 0.358 0.598 0.419- 9 1.49
44 0.472 0.426 0.408- 10 1.49
45 0.448 0.451 0.257- 10 1.49
46 0.341 0.372 0.443- 11 1.50
47 0.413 0.388 0.521- 11 1.49
48 0.312 0.477 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.490 0.566 0.315- 27 1.00
51 0.463 0.580 0.410- 27 1.03
52 0.644 0.641 0.562- 4 1.10
53 0.684 0.623 0.477- 4 1.10
54 0.616 0.625 0.311- 21 0.98
55 0.556 0.576 0.575- 5 1.11
56 0.537 0.539 0.472- 5 1.10
57 0.538 0.628 0.485- 5 1.09
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.802 0.504- 24 0.96
63 0.649 0.417 0.341- 14 1.51
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.50
66 0.564 0.364 0.288- 15 1.50
67 0.530 0.415 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.49
69 0.609 0.434 0.664- 29 0.99
70 0.629 0.357 0.662- 29 0.98
71 0.632 0.269 0.285- 30 1.02
72 0.617 0.219 0.370- 30 1.04
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)
0.213642130 0.527193680 0.322989490
0.265490710 0.396586210 0.275157030
0.135453290 0.455783970 0.224728670
0.649866050 0.639919760 0.489154020
0.555071300 0.581842480 0.501612280
0.596836920 0.775907420 0.488835650
0.267455180 0.489863260 0.281638950
0.166940880 0.535503460 0.242423360
0.358577670 0.539588760 0.357846170
0.445703610 0.473589260 0.351620100
0.373100850 0.421803510 0.482395370
0.609839310 0.576151850 0.445028090
0.644872160 0.725993160 0.443597640
0.637864170 0.422269730 0.438469220
0.572700600 0.321118870 0.367678050
0.567160020 0.366567300 0.562073320
0.279982480 0.521739280 0.182813470
0.306900610 0.511140440 0.353021550
0.191211160 0.561844650 0.148268450
0.131559070 0.596089050 0.270568450
0.602542950 0.584472750 0.336900860
0.628682500 0.500367760 0.465657960
0.640114650 0.714850720 0.333507420
0.692412160 0.768421690 0.458878250
0.392453730 0.475474170 0.398260680
0.343892310 0.459772410 0.568088510
0.461855220 0.557500890 0.347953330
0.592053970 0.369874370 0.454734040
0.603736360 0.385835640 0.649511100
0.606872180 0.258209950 0.328785920
0.202073410 0.498762280 0.381702360
0.221666610 0.578018630 0.347035700
0.254882400 0.543169730 0.152777110
0.260172330 0.373414810 0.340780150
0.297145270 0.377514180 0.248261900
0.238691580 0.379974250 0.230156410
0.108917520 0.462281280 0.174770260
0.119797020 0.438373680 0.286995370
0.157563040 0.415554140 0.201216490
0.172390000 0.584925320 0.105104350
0.103109300 0.583297160 0.296366710
0.374838360 0.559349590 0.268147670
0.357849000 0.598201110 0.419499800
0.472151800 0.426371300 0.407684320
0.448422770 0.450828500 0.256999440
0.341485540 0.372172610 0.442596750
0.412814580 0.387939900 0.521334230
0.312447300 0.476521520 0.556708400
0.359889340 0.490853940 0.611776530
0.489986830 0.566079140 0.314710360
0.462836160 0.579673810 0.410200770
0.644004160 0.640742860 0.561673400
0.684303620 0.622660100 0.477287780
0.615997270 0.624532200 0.310725520
0.555875730 0.576109100 0.575054780
0.537409850 0.539092750 0.472496780
0.537944260 0.628140640 0.485150830
0.595989540 0.826424210 0.459401830
0.598888580 0.781645060 0.561789560
0.564709030 0.751855180 0.473780140
0.648031250 0.751799480 0.294903210
0.692492880 0.802442570 0.504396320
0.649002630 0.417294860 0.340745830
0.676995540 0.401857890 0.492653260
0.530695620 0.289006010 0.400577900
0.564391170 0.364024290 0.287630540
0.530088150 0.415484660 0.569699440
0.550379450 0.296939320 0.573781080
0.608731150 0.433598150 0.663956750
0.629227650 0.356718740 0.662118790
0.631863020 0.269021170 0.284944930
0.616682880 0.219360350 0.370017000
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)
0.21364213 0.52719368 0.32298949
0.26549071 0.39658621 0.27515703
0.13545329 0.45578397 0.22472867
0.64986605 0.63991976 0.48915402
0.55507130 0.58184248 0.50161228
0.59683692 0.77590742 0.48883565
0.26745518 0.48986326 0.28163895
0.16694088 0.53550346 0.24242336
0.35857767 0.53958876 0.35784617
0.44570361 0.47358926 0.35162010
0.37310085 0.42180351 0.48239537
0.60983931 0.57615185 0.44502809
0.64487216 0.72599316 0.44359764
0.63786417 0.42226973 0.43846922
0.57270060 0.32111887 0.36767805
0.56716002 0.36656730 0.56207332
0.27998248 0.52173928 0.18281347
0.30690061 0.51114044 0.35302155
0.19121116 0.56184465 0.14826845
0.13155907 0.59608905 0.27056845
0.60254295 0.58447275 0.33690086
0.62868250 0.50036776 0.46565796
0.64011465 0.71485072 0.33350742
0.69241216 0.76842169 0.45887825
0.39245373 0.47547417 0.39826068
0.34389231 0.45977241 0.56808851
0.46185522 0.55750089 0.34795333
0.59205397 0.36987437 0.45473404
0.60373636 0.38583564 0.64951110
0.60687218 0.25820995 0.32878592
0.20207341 0.49876228 0.38170236
0.22166661 0.57801863 0.34703570
0.25488240 0.54316973 0.15277711
0.26017233 0.37341481 0.34078015
0.29714527 0.37751418 0.24826190
0.23869158 0.37997425 0.23015641
0.10891752 0.46228128 0.17477026
0.11979702 0.43837368 0.28699537
0.15756304 0.41555414 0.20121649
0.17239000 0.58492532 0.10510435
0.10310930 0.58329716 0.29636671
0.37483836 0.55934959 0.26814767
0.35784900 0.59820111 0.41949980
0.47215180 0.42637130 0.40768432
0.44842277 0.45082850 0.25699944
0.34148554 0.37217261 0.44259675
0.41281458 0.38793990 0.52133423
0.31244730 0.47652152 0.55670840
0.35988934 0.49085394 0.61177653
0.48998683 0.56607914 0.31471036
0.46283616 0.57967381 0.41020077
0.64400416 0.64074286 0.56167340
0.68430362 0.62266010 0.47728778
0.61599727 0.62453220 0.31072552
0.55587573 0.57610910 0.57505478
0.53740985 0.53909275 0.47249678
0.53794426 0.62814064 0.48515083
0.59598954 0.82642421 0.45940183
0.59888858 0.78164506 0.56178956
0.56470903 0.75185518 0.47378014
0.64803125 0.75179948 0.29490321
0.69249288 0.80244257 0.50439632
0.64900263 0.41729486 0.34074583
0.67699554 0.40185789 0.49265326
0.53069562 0.28900601 0.40057790
0.56439117 0.36402429 0.28763054
0.53008815 0.41548466 0.56969944
0.55037945 0.29693932 0.57378108
0.60873115 0.43359815 0.66395675
0.62922765 0.35671874 0.66211879
0.63186302 0.26902117 0.28494493
0.61668288 0.21936035 0.37001700
position of ions in cartesian coordinates (Angst):
6.40926390 10.54387360 4.84484235
7.96472130 7.93172420 4.12735545
4.06359870 9.11567940 3.37093005
19.49598150 12.79839520 7.33731030
16.65213900 11.63684960 7.52418420
17.90510760 15.51814840 7.33253475
8.02365540 9.79726520 4.22458425
5.00822640 10.71006920 3.63635040
10.75733010 10.79177520 5.36769255
13.37110830 9.47178520 5.27430150
11.19302550 8.43607020 7.23593055
18.29517930 11.52303700 6.67542135
19.34616480 14.51986320 6.65396460
19.13592510 8.44539460 6.57703830
17.18101800 6.42237740 5.51517075
17.01480060 7.33134600 8.43109980
8.39947440 10.43478560 2.74220205
9.20701830 10.22280880 5.29532325
5.73633480 11.23689300 2.22402675
3.94677210 11.92178100 4.05852675
18.07628850 11.68945500 5.05351290
18.86047500 10.00735520 6.98486940
19.20343950 14.29701440 5.00261130
20.77236480 15.36843380 6.88317375
11.77361190 9.50948340 5.97391020
10.31676930 9.19544820 8.52132765
13.85565660 11.15001780 5.21929995
17.76161910 7.39748740 6.82101060
18.11209080 7.71671280 9.74266650
18.20616540 5.16419900 4.93178880
6.06220230 9.97524560 5.72553540
6.64999830 11.56037260 5.20553550
7.64647200 10.86339460 2.29165665
7.80516990 7.46829620 5.11170225
8.91435810 7.55028360 3.72392850
7.16074740 7.59948500 3.45234615
3.26752560 9.24562560 2.62155390
3.59391060 8.76747360 4.30493055
4.72689120 8.31108280 3.01824735
5.17170000 11.69850640 1.57656525
3.09327900 11.66594320 4.44550065
11.24515080 11.18699180 4.02221505
10.73547000 11.96402220 6.29249700
14.16455400 8.52742600 6.11526480
13.45268310 9.01657000 3.85499160
10.24456620 7.44345220 6.63895125
12.38443740 7.75879800 7.82001345
9.37341900 9.53043040 8.35062600
10.79668020 9.81707880 9.17664795
14.69960490 11.32158280 4.72065540
13.88508480 11.59347620 6.15301155
19.32012480 12.81485720 8.42510100
20.52910860 12.45320200 7.15931670
18.47991810 12.49064400 4.66088280
16.67627190 11.52218200 8.62582170
16.12229550 10.78185500 7.08745170
16.13832780 12.56281280 7.27726245
17.87968620 16.52848420 6.89102745
17.96665740 15.63290120 8.42684340
16.94127090 15.03710360 7.10670210
19.44093750 15.03598960 4.42354815
20.77478640 16.04885140 7.56594480
19.47007890 8.34589720 5.11118745
20.30986620 8.03715780 7.38979890
15.92086860 5.78012020 6.00866850
16.93173510 7.28048580 4.31445810
15.90264450 8.30969320 8.54549160
16.51138350 5.93878640 8.60671620
18.26193450 8.67196300 9.95935125
18.87682950 7.13437480 9.93178185
18.95589060 5.38042340 4.27417395
18.50048640 4.38720700 5.55025500
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2390
Maximum index for augmentation-charges 1422 (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 : 330
total energy-change (2. order) : 0.1449764E+04 (-0.4422071E+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 = 14594.62615219
-Hartree energ DENC = -20110.40855239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01710920
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02794410
eigenvalues EBANDS = -1104.34902996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.76357533 eV
energy without entropy = 1449.73563123 energy(sigma->0) = 1449.75426063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218632E+04 (-0.1141924E+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 = 14594.62615219
-Hartree energ DENC = -20110.40855239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01710920
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06135566
eigenvalues EBANDS = -2323.01460373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.13141312 eV
energy without entropy = 231.07005746 energy(sigma->0) = 231.11096123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5928883E+03 (-0.5896677E+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 = 14594.62615219
-Hartree energ DENC = -20110.40855239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01710920
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02039296
eigenvalues EBANDS = -2915.86190607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.75685193 eV
energy without entropy = -361.77724488 energy(sigma->0) = -361.76364958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7145300E+02 (-0.7120170E+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 = 14594.62615219
-Hartree energ DENC = -20110.40855239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01710920
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03767181
eigenvalues EBANDS = -2987.33218402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20985102 eV
energy without entropy = -433.24752283 energy(sigma->0) = -433.22240829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1652998E+01 (-0.1650044E+01)
number of electron 184.0000122 magnetization
augmentation part 8.2906964 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42631E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20110.40855239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01710920
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03839392
eigenvalues EBANDS = -2988.98590405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86284894 eV
energy without entropy = -434.90124286 energy(sigma->0) = -434.87564692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4604646E+02 (-0.1481161E+02)
number of electron 184.0000104 magnetization
augmentation part 6.3954331 magnetization
Broyden mixing:
rms(total) = 0.20850E+01 rms(broyden)= 0.20842E+01
rms(prec ) = 0.21231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20538.95912908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.34943345
PAW double counting = 10124.04405496 -9978.55771634
entropy T*S EENTRO = 0.03781245
eigenvalues EBANDS = -2534.59869967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81638643 eV
energy without entropy = -388.85419889 energy(sigma->0) = -388.82899058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456494E+01 (-0.1336614E+01)
number of electron 184.0000105 magnetization
augmentation part 6.1007626 magnetization
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
1.2858 1.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20681.68486904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.56429077
PAW double counting = 15029.02532624 -14884.26302521
entropy T*S EENTRO = 0.02253575
eigenvalues EBANDS = -2395.89200851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35989222 eV
energy without entropy = -385.38242796 energy(sigma->0) = -385.36740413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1460898E+01 (-0.1953679E+00)
number of electron 184.0000104 magnetization
augmentation part 6.1949691 magnetization
Broyden mixing:
rms(total) = 0.43529E+00 rms(broyden)= 0.43523E+00
rms(prec ) = 0.45481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.2530 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20754.63782139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52129437
PAW double counting = 17236.51213096 -17091.96261475
entropy T*S EENTRO = 0.04556934
eigenvalues EBANDS = -2325.24541034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89899402 eV
energy without entropy = -383.94456336 energy(sigma->0) = -383.91418380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5387013E+00 (-0.9631074E-01)
number of electron 184.0000105 magnetization
augmentation part 6.1720784 magnetization
Broyden mixing:
rms(total) = 0.10811E+00 rms(broyden)= 0.10796E+00
rms(prec ) = 0.12804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.3307 1.0672 1.0672 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20837.16755268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60889732
PAW double counting = 18894.35922950 -18750.10816276
entropy T*S EENTRO = 0.02516917
eigenvalues EBANDS = -2245.94573103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36029269 eV
energy without entropy = -383.38546186 energy(sigma->0) = -383.36868241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7603104E-01 (-0.1185716E-01)
number of electron 184.0000105 magnetization
augmentation part 6.1593579 magnetization
Broyden mixing:
rms(total) = 0.10785E+00 rms(broyden)= 0.10775E+00
rms(prec ) = 0.12565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
2.3144 1.0648 1.0648 0.7686 0.7686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20857.76092529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24294739
PAW double counting = 19019.22084357 -18874.95777513
entropy T*S EENTRO = 0.05480726
eigenvalues EBANDS = -2225.95201724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28426165 eV
energy without entropy = -383.33906891 energy(sigma->0) = -383.30253074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2462207E-01 (-0.1805100E-01)
number of electron 184.0000104 magnetization
augmentation part 6.1565329 magnetization
Broyden mixing:
rms(total) = 0.89967E-01 rms(broyden)= 0.89682E-01
rms(prec ) = 0.10631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
2.1948 1.5728 1.0623 1.0623 0.5718 0.5718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20864.98666016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35191969
PAW double counting = 19012.81702358 -18868.52027027
entropy T*S EENTRO = 0.04973486
eigenvalues EBANDS = -2218.83924507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25963959 eV
energy without entropy = -383.30937444 energy(sigma->0) = -383.27621787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2881493E-01 (-0.3055685E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1580594 magnetization
Broyden mixing:
rms(total) = 0.61718E-01 rms(broyden)= 0.61665E-01
rms(prec ) = 0.74875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
2.0535 2.0535 1.0995 1.0995 0.7209 0.5121 0.5121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20881.21351345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59981438
PAW double counting = 18990.70590222 -18846.34633337
entropy T*S EENTRO = 0.05142646
eigenvalues EBANDS = -2202.89597870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23082466 eV
energy without entropy = -383.28225112 energy(sigma->0) = -383.24796681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1106608E-01 (-0.2683035E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1540837 magnetization
Broyden mixing:
rms(total) = 0.53734E-01 rms(broyden)= 0.53666E-01
rms(prec ) = 0.66596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.5179 2.5179 1.1094 1.1094 0.9176 0.6035 0.6035 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20892.07412091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78737038
PAW double counting = 18984.72649819 -18840.34205434
entropy T*S EENTRO = 0.04904816
eigenvalues EBANDS = -2192.23435785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21975858 eV
energy without entropy = -383.26880674 energy(sigma->0) = -383.23610797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1290726E-01 (-0.1741121E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1522934 magnetization
Broyden mixing:
rms(total) = 0.29850E-01 rms(broyden)= 0.29809E-01
rms(prec ) = 0.39100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
2.5794 2.5794 1.0680 1.0680 0.9772 0.9772 0.5840 0.5840 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20910.71215760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09323535
PAW double counting = 18975.22834113 -18830.80527450
entropy T*S EENTRO = 0.05016765
eigenvalues EBANDS = -2173.92902115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20685133 eV
energy without entropy = -383.25701897 energy(sigma->0) = -383.22357387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5706770E-02 (-0.2533688E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1508470 magnetization
Broyden mixing:
rms(total) = 0.37615E-01 rms(broyden)= 0.37467E-01
rms(prec ) = 0.44872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
2.8626 2.5989 1.1474 1.1474 0.8918 0.8918 0.6217 0.6217 0.3801 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20918.69348611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19279022
PAW double counting = 18965.34916372 -18820.92238667
entropy T*S EENTRO = 0.05212222
eigenvalues EBANDS = -2166.05861927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21255810 eV
energy without entropy = -383.26468032 energy(sigma->0) = -383.22993217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7069052E-03 (-0.4268890E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1500275 magnetization
Broyden mixing:
rms(total) = 0.12734E-01 rms(broyden)= 0.12668E-01
rms(prec ) = 0.19735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
3.3795 2.4971 1.2150 1.2150 1.2160 0.8937 0.8937 0.6369 0.6369 0.3765
0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20925.30831006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26934029
PAW double counting = 18956.53716960 -18812.10035079
entropy T*S EENTRO = 0.05024413
eigenvalues EBANDS = -2159.52921596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21326500 eV
energy without entropy = -383.26350913 energy(sigma->0) = -383.23001304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1113398E-01 (-0.5071860E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1500968 magnetization
Broyden mixing:
rms(total) = 0.12758E-01 rms(broyden)= 0.12736E-01
rms(prec ) = 0.16528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
4.1785 2.4813 1.9570 1.1355 1.1355 0.9158 0.9158 0.7959 0.6137 0.6137
0.3817 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20935.63668029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35141536
PAW double counting = 18937.42577692 -18792.97940882
entropy T*S EENTRO = 0.05069416
eigenvalues EBANDS = -2149.30405410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22439898 eV
energy without entropy = -383.27509314 energy(sigma->0) = -383.24129703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9123622E-02 (-0.2924542E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1501467 magnetization
Broyden mixing:
rms(total) = 0.10185E-01 rms(broyden)= 0.10156E-01
rms(prec ) = 0.12413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
5.0527 2.5244 2.2608 1.1623 1.1623 1.1335 0.9068 0.7925 0.7925 0.6015
0.6015 0.3770 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20943.20053438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39676432
PAW double counting = 18923.95413918 -18779.50318487
entropy T*S EENTRO = 0.05004084
eigenvalues EBANDS = -2141.79860548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23352260 eV
energy without entropy = -383.28356344 energy(sigma->0) = -383.25020288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7894231E-02 (-0.1568333E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1501061 magnetization
Broyden mixing:
rms(total) = 0.73871E-02 rms(broyden)= 0.73819E-02
rms(prec ) = 0.87002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
5.6143 2.5202 2.5202 1.1671 1.1519 1.1519 0.9658 0.9658 0.7473 0.7473
0.6086 0.6086 0.3773 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20946.93788989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41158112
PAW double counting = 18922.87545112 -18778.42441771
entropy T*S EENTRO = 0.05035328
eigenvalues EBANDS = -2138.08435254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24141683 eV
energy without entropy = -383.29177011 energy(sigma->0) = -383.25820126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6731265E-02 (-0.1322077E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1494071 magnetization
Broyden mixing:
rms(total) = 0.96186E-02 rms(broyden)= 0.95818E-02
rms(prec ) = 0.10933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
5.8334 2.7749 2.4806 1.3239 1.3239 1.2203 0.9816 0.9816 0.7969 0.7969
0.7189 0.6023 0.6023 0.3781 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20948.61547909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41350524
PAW double counting = 18928.55310480 -18784.10392169
entropy T*S EENTRO = 0.05086691
eigenvalues EBANDS = -2136.41408206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24814810 eV
energy without entropy = -383.29901501 energy(sigma->0) = -383.26510373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5543302E-02 (-0.3153900E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1493440 magnetization
Broyden mixing:
rms(total) = 0.66697E-02 rms(broyden)= 0.66690E-02
rms(prec ) = 0.75454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
6.6907 3.2771 2.4206 2.0301 1.1811 1.1811 0.9134 0.9134 1.0328 0.8510
0.7565 0.7565 0.6064 0.6064 0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20949.47702739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40625209
PAW double counting = 18934.46315882 -18790.01400769
entropy T*S EENTRO = 0.05067807
eigenvalues EBANDS = -2135.55060309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25369140 eV
energy without entropy = -383.30436947 energy(sigma->0) = -383.27058409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4930475E-02 (-0.4581817E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1493661 magnetization
Broyden mixing:
rms(total) = 0.19944E-02 rms(broyden)= 0.19571E-02
rms(prec ) = 0.23399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
7.1436 3.4467 2.2866 2.2866 1.1612 1.1612 0.9964 0.9964 1.0095 0.8136
0.8136 0.7961 0.7961 0.6059 0.6059 0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.24595481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39698811
PAW double counting = 18938.11466331 -18793.66435121
entropy T*S EENTRO = 0.05039901
eigenvalues EBANDS = -2134.77822407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25862187 eV
energy without entropy = -383.30902088 energy(sigma->0) = -383.27542154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1628002E-02 (-0.1149260E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1494494 magnetization
Broyden mixing:
rms(total) = 0.30137E-02 rms(broyden)= 0.30051E-02
rms(prec ) = 0.34263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
7.3799 3.7186 2.2899 2.2899 1.2478 1.2478 0.9649 0.9649 0.9419 0.9419
0.8492 0.8492 0.8936 0.7914 0.6055 0.6055 0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.40506730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39341550
PAW double counting = 18937.90206497 -18793.45102566
entropy T*S EENTRO = 0.05032799
eigenvalues EBANDS = -2134.61782318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26024988 eV
energy without entropy = -383.31057786 energy(sigma->0) = -383.27702587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1308452E-02 (-0.7292143E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1495014 magnetization
Broyden mixing:
rms(total) = 0.79550E-03 rms(broyden)= 0.78429E-03
rms(prec ) = 0.10219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5760
7.7468 4.2004 2.5040 2.5040 1.2437 1.2437 1.2517 1.0597 1.0597 0.8462
0.8462 0.8999 0.8999 0.9103 0.7601 0.6055 0.6055 0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.50334388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39075786
PAW double counting = 18938.29180884 -18793.84100754
entropy T*S EENTRO = 0.05043730
eigenvalues EBANDS = -2134.51806869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26155833 eV
energy without entropy = -383.31199563 energy(sigma->0) = -383.27837076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1151089E-02 (-0.5917760E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1493342 magnetization
Broyden mixing:
rms(total) = 0.59560E-03 rms(broyden)= 0.59514E-03
rms(prec ) = 0.72292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
7.9656 4.5788 2.6242 2.6242 1.5626 1.5626 0.9935 0.9935 1.0763 1.0763
0.8485 0.8485 0.8395 0.8395 0.7969 0.7969 0.6056 0.6056 0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.60360497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39027077
PAW double counting = 18938.36451320 -18793.91381816
entropy T*S EENTRO = 0.05043049
eigenvalues EBANDS = -2134.41835854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26270942 eV
energy without entropy = -383.31313991 energy(sigma->0) = -383.27951958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4470884E-03 (-0.1297415E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1493092 magnetization
Broyden mixing:
rms(total) = 0.63593E-03 rms(broyden)= 0.63451E-03
rms(prec ) = 0.73511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6519
8.2637 5.1216 2.8655 2.5999 2.0614 1.1061 1.1061 1.2449 1.2449 1.0988
1.0988 0.8389 0.8389 0.6057 0.6057 0.8113 0.8113 0.8605 0.7495 0.3779
0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.63254841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38957520
PAW double counting = 18937.26197420 -18792.81125616
entropy T*S EENTRO = 0.05045869
eigenvalues EBANDS = -2134.38921781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26315651 eV
energy without entropy = -383.31361519 energy(sigma->0) = -383.27997607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2680535E-03 (-0.1319294E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1493654 magnetization
Broyden mixing:
rms(total) = 0.52275E-03 rms(broyden)= 0.52262E-03
rms(prec ) = 0.59810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
8.2880 5.1879 2.7953 2.5920 2.0689 1.2162 1.2162 1.2602 1.2602 1.0611
1.0611 0.8284 0.8284 0.6057 0.6057 0.7828 0.7828 0.8691 0.7348 0.7348
0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.67324129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38954841
PAW double counting = 18936.50589733 -18792.05512714
entropy T*S EENTRO = 0.05045809
eigenvalues EBANDS = -2134.34881775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26342456 eV
energy without entropy = -383.31388264 energy(sigma->0) = -383.28024392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5854330E-04 (-0.2736221E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1493772 magnetization
Broyden mixing:
rms(total) = 0.27011E-03 rms(broyden)= 0.26906E-03
rms(prec ) = 0.30975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
8.3752 5.4550 2.8507 2.6132 1.8264 1.8264 1.0842 1.0842 1.2559 1.2559
1.0593 1.0593 0.8684 0.8684 1.0068 0.6057 0.6057 0.8463 0.8463 0.7810
0.7810 0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.68546632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38962657
PAW double counting = 18936.56428701 -18792.11360536
entropy T*S EENTRO = 0.05043649
eigenvalues EBANDS = -2134.33661929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26348310 eV
energy without entropy = -383.31391960 energy(sigma->0) = -383.28029527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8116650E-04 (-0.2696682E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1493761 magnetization
Broyden mixing:
rms(total) = 0.33268E-03 rms(broyden)= 0.33174E-03
rms(prec ) = 0.37359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
8.5777 5.7580 3.2303 2.2774 2.2774 1.5751 1.5751 1.1712 1.1712 1.0376
1.0376 0.8716 0.8716 0.9739 0.9739 1.0378 1.0174 0.6056 0.6056 0.8298
0.8298 0.7591 0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.69931139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38958681
PAW double counting = 18936.63604186 -18792.18543705
entropy T*S EENTRO = 0.05042419
eigenvalues EBANDS = -2134.32272648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26356427 eV
energy without entropy = -383.31398846 energy(sigma->0) = -383.28037233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4869160E-04 (-0.1851262E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1493548 magnetization
Broyden mixing:
rms(total) = 0.21801E-03 rms(broyden)= 0.21795E-03
rms(prec ) = 0.24269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
8.6253 6.0387 3.4654 2.4729 2.4729 1.6690 1.6690 1.2201 1.2201 1.0496
1.0496 1.1053 1.1053 1.1419 0.8571 0.8571 0.6057 0.6057 0.3779 0.3779
0.8209 0.8209 0.9066 0.7552 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.71489398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38983977
PAW double counting = 18936.76535082 -18792.31479093
entropy T*S EENTRO = 0.05043078
eigenvalues EBANDS = -2134.30740722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26361296 eV
energy without entropy = -383.31404374 energy(sigma->0) = -383.28042322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2674190E-04 (-0.7566005E-07)
number of electron 184.0000104 magnetization
augmentation part 6.1493565 magnetization
Broyden mixing:
rms(total) = 0.13188E-03 rms(broyden)= 0.13178E-03
rms(prec ) = 0.14843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
8.7384 6.3543 3.9532 2.5990 2.5030 1.9733 1.5381 1.5381 1.0481 1.0481
1.1945 1.1945 1.2347 1.2347 0.8609 0.8609 0.3779 0.3779 0.6057 0.6057
0.8487 0.8487 0.8794 0.8218 0.8218 0.7540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.71925196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38974838
PAW double counting = 18936.72726715 -18792.27668742
entropy T*S EENTRO = 0.05043230
eigenvalues EBANDS = -2134.30300595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26363970 eV
energy without entropy = -383.31407201 energy(sigma->0) = -383.28045047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1894497E-04 (-0.1045123E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1493769 magnetization
Broyden mixing:
rms(total) = 0.12967E-03 rms(broyden)= 0.12956E-03
rms(prec ) = 0.13753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
8.7197 6.4203 4.0126 2.6412 2.5235 1.8813 1.3075 1.3075 1.3254 1.3254
1.2513 1.2513 1.0246 1.0246 0.3779 0.3779 0.6057 0.6057 0.8577 0.8577
0.9235 0.9235 0.8243 0.8243 0.8087 0.8087 0.7694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.72182118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38960373
PAW double counting = 18936.68082192 -18792.23016450
entropy T*S EENTRO = 0.05043465
eigenvalues EBANDS = -2134.30039107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26365865 eV
energy without entropy = -383.31409330 energy(sigma->0) = -383.28047020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3805006E-05 (-0.2883533E-07)
number of electron 184.0000104 magnetization
augmentation part 6.1493769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14594.62615219
-Hartree energ DENC = -20950.72432391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38972046
PAW double counting = 18936.77127519 -18792.32066022
entropy T*S EENTRO = 0.05043854
eigenvalues EBANDS = -2134.29797030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26366245 eV
energy without entropy = -383.31410099 energy(sigma->0) = -383.28047530
--------------------------------------------------------------------------------------------------------
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 -57.5314 2 -57.3918 3 -57.9366 4 -57.6732 5 -57.5447
6 -58.0563 7 -93.0226 8 -93.4660 9 -93.0003 10 -92.7820
11 -92.8117 12 -93.1597 13 -93.6180 14 -93.1811 15 -92.7876
16 -92.9319 17 -79.3308 18 -79.6530 19 -80.3904 20 -80.2143
21 -79.6316 22 -79.8635 23 -80.5323 24 -80.2595 25 -71.9871
26 -72.2685 27 -72.1452 28 -72.0050 29 -72.1926 30 -72.3432
31 -41.6594 32 -41.5621 33 -43.4246 34 -41.1923 35 -41.1506
36 -41.2446 37 -41.7365 38 -41.7706 39 -41.7006 40 -44.6590
41 -44.6356 42 -39.6801 43 -39.7523 44 -39.7486 45 -39.7869
46 -39.6826 47 -39.8502 48 -42.9623 49 -42.9114 50 -43.0614
51 -42.7201 52 -41.8372 53 -41.7172 54 -43.6805 55 -41.3676
56 -41.4158 57 -41.5703 58 -41.8220 59 -41.8524 60 -41.8027
61 -44.8755 62 -44.7682 63 -39.8397 64 -39.9104 65 -39.7876
66 -39.7322 67 -39.9083 68 -39.8998 69 -43.2332 70 -43.3806
71 -43.0051 72 -42.8801
E-fermi : -5.2248 XC(G=0): -1.0295 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0839 2.00000
2 -24.9551 2.00000
3 -24.5203 2.00000
4 -24.4054 2.00000
5 -24.2666 2.00000
6 -24.0157 2.00000
7 -23.7438 2.00000
8 -23.4938 2.00000
9 -20.5785 2.00000
10 -20.5488 2.00000
11 -20.3903 2.00000
12 -20.3331 2.00000
13 -19.6202 2.00000
14 -19.5334 2.00000
15 -17.3295 2.00000
16 -17.1941 2.00000
17 -16.8641 2.00000
18 -16.6668 2.00000
19 -16.4409 2.00000
20 -16.2424 2.00000
21 -13.7585 2.00000
22 -13.5444 2.00000
23 -13.4203 2.00000
24 -13.1785 2.00000
25 -12.8046 2.00000
26 -12.7921 2.00000
27 -12.5730 2.00000
28 -12.4634 2.00000
29 -12.3330 2.00000
30 -12.0728 2.00000
31 -11.7916 2.00000
32 -11.6916 2.00000
33 -11.5493 2.00000
34 -11.3364 2.00000
35 -11.3328 2.00000
36 -11.2875 2.00000
37 -10.5662 2.00000
38 -10.5053 2.00000
39 -10.2940 2.00000
40 -10.1496 2.00000
41 -10.0487 2.00000
42 -9.8968 2.00000
43 -9.8688 2.00000
44 -9.7503 2.00000
45 -9.7110 2.00000
46 -9.6449 2.00000
47 -9.5308 2.00000
48 -9.5265 2.00000
49 -9.4197 2.00000
50 -9.3766 2.00000
51 -9.2707 2.00000
52 -9.2335 2.00000
53 -9.1118 2.00000
54 -9.0718 2.00000
55 -9.0529 2.00000
56 -8.9028 2.00000
57 -8.8297 2.00000
58 -8.6883 2.00000
59 -8.6475 2.00000
60 -8.6196 2.00000
61 -8.4969 2.00000
62 -8.4181 2.00000
63 -8.2286 2.00000
64 -8.1696 2.00000
65 -8.1473 2.00000
66 -8.0411 2.00000
67 -7.9402 2.00000
68 -7.8974 2.00000
69 -7.8784 2.00000
70 -7.7568 2.00000
71 -7.5553 2.00000
72 -7.5045 2.00000
73 -7.4562 2.00000
74 -7.3335 2.00000
75 -7.2483 2.00000
76 -7.1374 2.00000
77 -7.0751 2.00000
78 -6.9909 2.00000
79 -6.9223 2.00000
80 -6.8161 2.00000
81 -6.8115 2.00000
82 -6.6885 2.00000
83 -6.6772 2.00000
84 -6.5160 2.00000
85 -6.1306 2.00000
86 -6.0687 2.00000
87 -5.8931 2.00002
88 -5.8466 2.00010
89 -5.4580 2.06976
90 -5.4193 2.04407
91 -5.3876 1.98707
92 -5.3591 1.89897
93 -0.8306 -0.00000
94 -0.7485 -0.00000
95 -0.3939 -0.00000
96 -0.3254 -0.00000
97 -0.2052 -0.00000
98 -0.1083 -0.00000
99 -0.0384 -0.00000
100 -0.0230 -0.00000
101 0.1575 0.00000
102 0.2442 0.00000
103 0.2465 0.00000
104 0.3276 0.00000
105 0.3860 0.00000
106 0.4006 0.00000
107 0.5073 0.00000
108 0.5275 0.00000
109 0.5419 0.00000
110 0.6123 0.00000
111 0.6184 0.00000
112 0.6690 0.00000
113 0.6877 0.00000
114 0.7097 0.00000
115 0.7582 0.00000
116 0.7868 0.00000
117 0.8035 0.00000
118 0.8233 0.00000
119 0.8425 0.00000
120 0.8666 0.00000
121 0.9056 0.00000
122 0.9204 0.00000
123 0.9584 0.00000
124 1.0490 0.00000
125 1.0677 0.00000
126 1.0783 0.00000
127 1.1000 0.00000
128 1.1150 0.00000
129 1.1542 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
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.994 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.440 -0.003 0.005 -18.651 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.642 0.003
0.003 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.099 0.199 -0.037 0.015 0.031 -0.006
-3.079 1.333 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.099 -0.075 1.590 -0.000 -0.006 0.137 -0.003 0.005
0.199 -0.158 -0.000 1.587 0.004 -0.003 0.131 -0.002
-0.037 0.036 -0.006 0.004 1.605 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ 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 4883.13388 4163.63328 5547.84649 631.62916 -464.96198 1284.78240
Hartree 6864.80802 6284.64272 7801.27527 555.38144 -398.42548 1254.99936
E(xc) -723.95657 -724.30730 -724.12901 0.21078 -0.29724 -0.17023
Local -13735.33634-12436.78118-15320.09089 -1184.37320 843.69384 -2545.69739
n-local -66.55393 -62.47323 -64.13109 -0.99275 0.39733 -1.49794
augment 10.89661 10.20552 10.00579 -0.24667 1.39482 0.02549
Kinetic 2746.62438 2742.81335 2723.91189 -1.96368 18.21430 8.11876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6212063 -9.5040962 -12.5487997 -0.3549195 0.0155911 0.5604470
in kB -1.3567249 -1.6919164 -2.2339336 -0.0631827 0.0027755 0.0997706
external PRESSURE = -1.7608583 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
-----------------------------------------------------------------------------------------------
0.997E+02 -.315E+02 -.106E+03 -.986E+02 0.302E+02 0.103E+03 -.112E+01 0.134E+01 0.335E+01 0.110E-03 -.474E-04 0.723E-04
0.588E+02 0.183E+03 0.265E+02 -.585E+02 -.180E+03 -.262E+02 -.346E+00 -.299E+01 -.341E+00 0.149E-03 0.416E-04 0.705E-04
0.155E+03 0.112E+03 0.254E+02 -.153E+03 -.110E+03 -.252E+02 -.178E+01 -.259E+01 -.234E+00 0.831E-04 0.487E-04 0.297E-04
-.142E+03 -.294E+02 -.100E+03 0.140E+03 0.296E+02 0.975E+02 0.210E+01 -.239E+00 0.260E+01 -.814E-04 0.354E-04 -.354E-04
0.731E+02 -.624E+02 -.109E+03 -.702E+02 0.624E+02 0.108E+03 -.272E+01 -.303E+00 0.868E+00 -.160E-03 0.571E-04 -.418E-04
0.525E+02 -.150E+03 -.623E+02 -.503E+02 0.148E+03 0.611E+02 -.212E+01 0.165E+01 0.121E+01 -.366E-04 -.141E-03 0.696E-04
0.850E+02 0.553E+02 0.298E-01 -.873E+02 -.570E+02 -.135E+01 0.225E+01 0.176E+01 0.125E+01 0.792E-04 -.575E-04 -.209E-04
0.118E+03 0.234E+02 -.199E+02 -.118E+03 -.262E+02 0.217E+02 0.808E-01 0.277E+01 -.175E+01 0.768E-04 -.533E-04 0.752E-04
-.170E+02 -.161E+03 0.223E+02 0.185E+02 0.163E+03 -.239E+02 -.175E+01 -.213E+01 0.159E+01 0.398E-03 -.265E-03 0.200E-03
-.532E+02 0.101E+03 0.777E+02 0.548E+02 -.101E+03 -.780E+02 -.160E+01 0.613E+00 0.383E+00 -.456E-03 0.165E-03 0.133E-03
0.171E+02 0.163E+03 -.803E+02 -.174E+02 -.165E+03 0.814E+02 0.326E-01 0.216E+01 -.112E+01 -.361E-04 0.373E-03 -.120E-03
-.505E+02 -.509E+02 -.492E+02 0.484E+02 0.541E+02 0.503E+02 0.227E+01 -.317E+01 -.790E+00 -.160E-03 0.257E-03 -.168E-03
-.422E+02 -.914E+02 -.547E+02 0.406E+02 0.909E+02 0.573E+02 0.185E+01 0.734E+00 -.247E+01 -.100E-03 -.120E-03 -.788E-05
-.207E+03 0.105E+03 0.498E+02 0.210E+03 -.107E+03 -.515E+02 -.251E+01 0.176E+01 0.132E+01 0.201E-03 0.434E-04 -.124E-03
0.510E+02 0.103E+03 0.897E+02 -.527E+02 -.103E+03 -.912E+02 0.129E+01 -.403E-02 0.101E+01 -.457E-03 0.326E-03 0.952E-05
0.698E+02 0.111E+03 -.103E+03 -.717E+02 -.112E+03 0.105E+03 0.253E+01 0.456E+00 -.156E+01 -.218E-03 0.554E-04 0.133E-03
-.822E+02 -.584E+02 0.264E+03 0.118E+03 0.539E+02 -.275E+03 -.357E+02 0.441E+01 0.109E+02 0.227E-03 -.112E-03 0.905E-04
0.817E+02 -.598E+02 -.107E+03 -.886E+02 0.575E+02 0.125E+03 0.700E+01 0.232E+01 -.179E+02 0.404E-03 -.142E-03 0.210E-03
0.665E+02 -.114E+03 0.243E+03 -.327E+02 0.106E+03 -.242E+03 -.340E+02 0.837E+01 -.141E+01 0.122E-03 -.164E-03 0.403E-04
0.237E+03 -.228E+03 -.543E+02 -.221E+03 0.261E+03 0.465E+02 -.157E+02 -.334E+02 0.792E+01 0.144E-03 -.200E-03 0.147E-03
-.164E+02 0.140E+02 0.287E+03 -.304E+01 -.412E+02 -.303E+03 0.194E+02 0.272E+02 0.159E+02 -.160E-03 0.436E-05 -.194E-03
-.217E+03 0.489E+02 -.762E+02 0.222E+03 -.471E+02 0.898E+02 -.562E+01 -.176E+01 -.135E+02 -.987E-04 0.205E-03 -.200E-03
-.846E+02 -.117E+03 0.253E+03 0.736E+02 0.842E+02 -.258E+03 0.110E+02 0.328E+02 0.530E+01 -.570E-04 -.181E-03 -.998E-04
-.308E+03 -.176E+03 -.229E+02 0.334E+03 0.162E+03 -.144E+01 -.264E+02 0.133E+02 0.241E+02 -.185E-03 -.178E-03 0.522E-04
-.312E+01 0.574E+02 -.133E+02 0.286E+01 -.590E+02 0.142E+02 0.378E+00 0.158E+01 -.892E+00 -.834E-04 0.577E-04 0.124E-03
0.970E+02 0.422E+02 -.205E+03 -.957E+02 -.577E+02 0.208E+03 -.103E+01 0.156E+02 -.350E+01 0.428E-04 0.128E-04 -.160E-03
0.920E+01 -.135E+03 0.884E+02 -.270E+02 0.139E+03 -.982E+02 0.169E+02 -.376E+01 0.109E+02 -.413E-03 -.606E-04 -.662E-04
-.431E+02 0.127E+03 -.550E+00 0.423E+02 -.127E+03 0.126E+01 0.102E+01 0.684E+00 0.404E-01 -.132E-03 0.238E-03 0.152E-04
-.697E+02 0.804E+02 -.207E+03 0.556E+02 -.857E+02 0.212E+03 0.119E+02 0.497E+01 -.554E+01 0.994E-05 0.867E-04 -.181E-04
-.730E+02 0.185E+03 0.102E+03 0.590E+02 -.186E+03 -.107E+03 0.144E+02 0.985E+00 0.620E+01 0.662E-04 0.173E-03 0.123E-03
0.443E+02 0.275E+02 -.721E+02 -.459E+02 -.302E+02 0.763E+02 0.161E+01 0.267E+01 -.422E+01 0.239E-04 0.119E-05 0.246E-04
0.932E+01 -.740E+02 -.425E+02 -.817E+01 0.788E+02 0.442E+02 -.116E+01 -.484E+01 -.177E+01 0.235E-04 -.235E-04 0.246E-04
0.457E+02 -.488E+02 0.772E+02 -.520E+02 0.525E+02 -.812E+02 0.615E+01 -.362E+01 0.393E+01 0.545E-04 -.302E-04 0.147E-04
0.271E+02 0.634E+02 -.495E+02 -.279E+02 -.657E+02 0.543E+02 0.743E+00 0.231E+01 -.482E+01 0.428E-04 0.148E-04 0.114E-04
-.357E+02 0.602E+02 0.338E+02 0.404E+02 -.622E+02 -.358E+02 -.466E+01 0.190E+01 0.198E+01 0.284E-04 0.114E-04 0.240E-04
0.498E+02 0.581E+02 0.413E+02 -.537E+02 -.598E+02 -.446E+02 0.386E+01 0.166E+01 0.329E+01 0.371E-04 0.267E-05 0.774E-05
0.721E+02 0.141E+02 0.469E+02 -.760E+02 -.135E+02 -.506E+02 0.388E+01 -.581E+00 0.366E+01 0.186E-04 0.658E-05 -.399E-06
0.571E+02 0.404E+02 -.475E+02 -.593E+02 -.421E+02 0.520E+02 0.228E+01 0.175E+01 -.450E+01 0.157E-04 0.141E-04 0.215E-04
0.359E+01 0.680E+02 0.276E+02 -.381E+00 -.719E+02 -.294E+02 -.321E+01 0.397E+01 0.174E+01 0.257E-04 0.910E-05 -.216E-06
0.649E+02 -.599E+02 0.925E+02 -.693E+02 0.637E+02 -.978E+02 0.455E+01 -.392E+01 0.552E+01 0.768E-05 -.118E-04 -.239E-04
0.113E+03 0.107E+01 -.447E+02 -.120E+03 -.297E+01 0.479E+02 0.730E+01 0.192E+01 -.330E+01 0.107E-04 -.195E-04 0.338E-04
-.971E+01 -.348E+02 0.495E+02 0.107E+02 0.357E+02 -.524E+02 -.107E+01 -.882E+00 0.289E+01 0.242E-04 -.390E-04 0.518E-04
0.915E+01 -.628E+02 -.282E+02 -.918E+01 0.652E+02 0.301E+02 0.471E-01 -.243E+01 -.189E+01 0.260E-04 -.718E-04 0.656E-05
-.129E+02 0.379E+02 -.969E+01 0.146E+02 -.398E+02 0.114E+02 -.162E+01 0.194E+01 -.172E+01 -.107E-03 0.464E-04 -.122E-04
-.613E+01 0.263E+02 0.558E+02 0.622E+01 -.273E+02 -.588E+02 -.176E+00 0.932E+00 0.294E+01 -.511E-04 0.382E-04 0.420E-04
0.267E+02 0.601E+02 -.232E+01 -.286E+02 -.621E+02 0.117E+01 0.193E+01 0.203E+01 0.122E+01 0.340E-04 0.682E-04 0.100E-04
-.163E+02 0.435E+02 -.322E+02 0.188E+02 -.449E+02 0.334E+02 -.248E+01 0.144E+01 -.123E+01 -.691E-04 0.692E-04 -.475E-04
0.864E+02 -.195E+02 -.261E+02 -.932E+02 0.219E+02 0.249E+02 0.677E+01 -.230E+01 0.117E+01 0.133E-03 -.341E-04 0.404E-07
-.181E+02 -.437E+02 -.782E+02 0.213E+02 0.478E+02 0.827E+02 -.330E+01 -.421E+01 -.461E+01 -.571E-04 -.659E-04 -.115E-03
-.528E+02 -.306E+02 0.598E+02 0.603E+02 0.324E+02 -.643E+02 -.649E+01 -.138E+01 0.399E+01 -.125E-03 -.184E-04 0.271E-04
0.565E+01 -.572E+02 -.596E+02 -.544E+01 0.601E+02 0.652E+02 -.629E-01 -.299E+01 -.611E+01 -.680E-04 -.631E-04 -.830E-04
-.205E+02 -.108E+02 -.857E+02 0.199E+02 0.109E+02 0.910E+02 0.827E+00 -.372E-01 -.522E+01 -.223E-04 0.150E-04 0.641E-06
-.952E+02 0.152E+02 -.718E+01 0.100E+03 -.168E+02 0.641E+01 -.497E+01 0.169E+01 0.822E+00 -.288E-04 0.986E-05 -.128E-04
-.386E+02 -.601E+02 0.798E+02 0.418E+02 0.667E+02 -.832E+02 -.325E+01 -.656E+01 0.343E+01 -.405E-04 -.515E-04 -.124E-04
0.110E+02 -.874E+01 -.835E+02 -.109E+02 0.816E+01 0.884E+02 -.561E-01 0.551E+00 -.524E+01 -.414E-04 0.222E-04 0.136E-04
0.386E+02 0.297E+02 0.912E+00 -.417E+02 -.340E+02 -.295E+01 0.262E+01 0.428E+01 0.216E+01 -.628E-04 0.202E-04 -.201E-04
0.435E+02 -.639E+02 -.841E+01 -.464E+02 0.689E+02 0.707E+01 0.263E+01 -.472E+01 0.124E+01 -.413E-04 -.521E-05 -.475E-05
0.110E+02 -.820E+02 0.140E+02 -.112E+02 0.869E+02 -.161E+02 0.184E+00 -.491E+01 0.212E+01 -.131E-04 -.436E-04 0.189E-04
0.389E+01 -.360E+02 -.733E+02 -.365E+01 0.365E+02 0.786E+02 -.227E+00 -.580E+00 -.532E+01 -.126E-04 -.241E-04 0.417E-04
0.618E+02 -.153E+02 -.195E+00 -.666E+02 0.129E+02 -.908E+00 0.475E+01 0.231E+01 0.110E+01 -.189E-04 -.331E-04 0.109E-04
-.355E+02 -.882E+02 0.881E+02 0.376E+02 0.945E+02 -.933E+02 -.204E+01 -.625E+01 0.517E+01 -.940E-05 -.379E-04 -.337E-04
-.369E+02 -.897E+02 -.729E+02 0.371E+02 0.959E+02 0.790E+02 -.269E+00 -.602E+01 -.594E+01 -.202E-04 0.193E-05 0.575E-04
-.468E+02 0.150E+02 0.517E+02 0.475E+02 -.151E+02 -.544E+02 -.672E+00 0.146E+00 0.293E+01 0.246E-04 0.521E-04 -.285E-04
-.720E+02 0.262E+02 -.190E+02 0.746E+02 -.272E+02 0.208E+02 -.248E+01 0.840E+00 -.171E+01 0.320E-04 0.915E-05 -.533E-05
0.364E+02 0.449E+02 0.135E+00 -.389E+02 -.462E+02 0.797E+00 0.259E+01 0.132E+01 -.956E+00 -.114E-03 0.240E-04 0.169E-04
0.589E+01 0.170E+01 0.530E+02 -.643E+01 -.420E-03 -.554E+02 0.535E+00 -.175E+01 0.246E+01 -.675E-04 0.828E-04 -.311E-04
0.352E+02 -.196E+01 -.291E+02 -.376E+02 0.407E+01 0.293E+02 0.237E+01 -.203E+01 -.247E+00 -.759E-04 0.371E-04 -.597E-05
0.172E+02 0.578E+02 -.253E+02 -.183E+02 -.607E+02 0.257E+02 0.108E+01 0.288E+01 -.385E+00 -.457E-04 -.584E-05 0.219E-05
-.265E+02 -.599E+02 -.558E+02 0.279E+02 0.685E+02 0.579E+02 -.107E+01 -.754E+01 -.177E+01 -.983E-05 0.351E-04 0.805E-05
-.775E+02 0.608E+02 -.456E+02 0.852E+02 -.666E+02 0.476E+02 -.626E+01 0.489E+01 -.163E+01 0.130E-04 0.334E-05 -.189E-05
-.710E+02 0.122E+02 0.643E+02 0.761E+02 -.108E+02 -.689E+02 -.517E+01 -.147E+01 0.467E+01 0.199E-03 0.893E-04 -.160E-03
-.351E+02 0.828E+02 -.313E+02 0.367E+02 -.874E+02 0.349E+02 -.186E+01 0.514E+01 -.399E+01 0.695E-04 -.168E-03 0.170E-03
-----------------------------------------------------------------------------------------------
0.339E+02 -.528E+02 -.358E+02 0.412E-12 0.284E-13 -.149E-12 -.338E+02 0.527E+02 0.358E+02 -.980E-03 0.398E-03 0.380E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40926 10.54387 4.84484 0.006863 -0.010067 0.045497
7.96472 7.93172 4.12736 -0.024339 0.043284 -0.017896
4.06360 9.11568 3.37093 -0.027898 -0.021643 -0.001890
19.49598 12.79840 7.33731 -0.076885 -0.077091 -0.073719
16.65214 11.63685 7.52418 0.201028 -0.331070 0.285381
17.90511 15.51815 7.33253 0.062515 -0.016190 -0.023091
8.02366 9.79727 4.22458 -0.014129 0.001149 -0.070420
5.00823 10.71007 3.63635 0.031461 -0.042376 0.012745
10.75733 10.79178 5.36769 -0.188268 -0.020860 -0.087436
13.37111 9.47179 5.27430 -0.070718 0.329130 0.069235
11.19303 8.43607 7.23593 -0.181048 -0.038351 -0.035896
18.29518 11.52304 6.67542 0.142983 -0.000589 0.252769
19.34616 14.51986 6.65396 0.201671 0.197419 0.136730
19.13593 8.44539 6.57704 -0.044925 -0.160612 -0.368234
17.18102 6.42238 5.51517 -0.379561 -0.118429 -0.459486
17.01480 7.33135 8.43110 0.660321 0.015125 0.309366
8.39947 10.43479 2.74220 0.112027 -0.096547 0.153979
9.20702 10.22281 5.29532 0.016488 0.039022 0.016947
5.73633 11.23689 2.22403 -0.137879 0.132731 -0.191674
3.94677 11.92178 4.05853 -0.172494 0.015545 0.061547
18.07629 11.68946 5.05351 -0.009845 0.006380 -0.313741
18.86047 10.00736 6.98487 0.017634 0.079236 0.084777
19.20344 14.29701 5.00261 0.004345 -0.088445 -0.006329
20.77236 15.36843 6.88317 -0.184398 -0.223998 -0.246114
11.77361 9.50948 5.97391 0.115307 -0.046663 -0.035673
10.31677 9.19545 8.52133 0.269688 0.078063 0.062200
13.85566 11.15002 5.21930 -0.910943 -0.542146 1.204293
17.76162 7.39749 6.82101 0.196904 0.448268 0.748779
18.11209 7.71671 9.74267 -2.248291 -0.289130 -1.321516
18.20617 5.16420 4.93179 0.438268 -0.654946 0.337659
6.06220 9.97525 5.72554 0.002727 0.008120 -0.011080
6.65000 11.56037 5.20554 -0.006328 -0.011367 -0.015107
7.64647 10.86339 2.29166 -0.119485 0.053582 -0.069047
7.80517 7.46830 5.11170 -0.001869 -0.002574 0.015695
8.91436 7.55028 3.72393 0.014519 -0.015296 -0.001505
7.16075 7.59948 3.45235 0.006386 -0.012997 0.007661
3.26753 9.24563 2.62155 -0.002624 -0.010948 -0.005240
3.59391 8.76747 4.30493 0.002899 0.002647 -0.006679
4.72689 8.31108 3.01825 -0.000776 0.021806 0.001146
5.17170 11.69851 1.57657 0.139061 -0.112969 0.158228
3.09328 11.66594 4.44550 0.105018 0.027603 -0.047911
11.24515 11.18699 4.02222 -0.063817 0.014040 -0.046925
10.73547 11.96402 6.29250 0.016831 -0.021945 0.002507
14.16455 8.52743 6.11526 0.108131 -0.038555 0.032033
13.45268 9.01657 3.85499 -0.090108 -0.065482 -0.020043
10.24457 7.44345 6.63895 0.062822 0.042277 0.068983
12.38444 7.75880 7.82001 0.003332 0.016083 -0.002795
9.37342 9.53043 8.35063 -0.106011 0.014243 -0.035414
10.79668 9.81708 9.17665 -0.072658 -0.135987 -0.134052
14.69960 11.32158 4.72066 1.021677 0.455136 -0.574150
13.88508 11.59348 6.15301 0.148899 -0.097798 -0.547068
19.32012 12.81486 8.42510 0.171329 0.068136 0.076211
20.52911 12.45320 7.15932 -0.011700 0.048487 0.049023
18.47992 12.49064 4.66088 -0.029763 0.026268 0.045280
16.67627 11.52218 8.62582 0.058828 -0.024754 -0.308123
16.12230 10.78186 7.08745 -0.462325 -0.016505 0.124518
16.13833 12.56281 7.27726 -0.285414 0.266988 -0.098311
17.87969 16.52848 6.89103 0.015917 -0.056581 0.008189
17.96666 15.63290 8.42684 0.012249 -0.011914 -0.019707
16.94127 15.03710 7.10670 0.019714 -0.015256 -0.006422
19.44094 15.03599 4.42355 0.018018 0.077332 -0.044662
20.77479 16.04885 7.56594 0.013620 0.214946 0.185510
19.47008 8.34590 5.11119 -0.007232 -0.005412 0.172307
20.30987 8.03716 7.38980 0.044383 -0.093864 0.058821
15.92087 5.78012 6.00867 0.089858 0.049694 -0.023493
16.93174 7.28049 4.31446 0.001581 -0.053078 0.079812
15.90264 8.30969 8.54549 -0.054629 0.076575 -0.010026
16.51138 5.93879 8.60672 0.003754 0.007363 0.016176
18.26193 8.67196 9.95935 0.331068 1.061574 0.342740
18.87683 7.13437 9.93178 1.447389 -0.903291 0.406010
18.95589 5.38042 4.27417 -0.106815 0.018173 0.048985
18.50049 4.38721 5.55025 -0.244340 0.529304 -0.400863
-----------------------------------------------------------------------------------
total drift: 0.035302 -0.017125 -0.008881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2636624531 eV
energy without entropy= -383.3141009908 energy(sigma->0) = -383.28047530
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.498 0.013 2.183
5 0.673 1.516 0.017 2.206
6 0.671 1.501 0.017 2.189
7 0.667 0.959 0.333 1.959
8 0.673 0.961 0.320 1.954
9 0.679 0.963 0.267 1.908
10 0.682 0.982 0.232 1.896
11 0.679 0.977 0.233 1.889
12 0.668 0.973 0.345 1.987
13 0.672 0.955 0.315 1.942
14 0.673 0.963 0.275 1.910
15 0.679 0.987 0.244 1.910
16 0.679 0.965 0.223 1.866
17 1.243 2.950 0.010 4.204
18 1.236 2.970 0.005 4.212
19 1.242 2.950 0.010 4.202
20 1.245 2.944 0.010 4.199
21 1.243 2.955 0.010 4.208
22 1.234 2.982 0.004 4.220
23 1.241 2.955 0.010 4.206
24 1.245 2.944 0.011 4.199
25 0.974 2.197 0.006 3.176
26 0.964 2.229 0.014 3.207
27 0.974 2.219 0.015 3.209
28 0.975 2.195 0.006 3.175
29 0.961 2.265 0.015 3.241
30 0.965 2.221 0.014 3.200
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.167 0.004 0.000 0.172
51 0.158 0.004 0.000 0.162
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.160 0.002 0.000 0.162
56 0.162 0.002 0.000 0.164
57 0.165 0.002 0.000 0.167
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.168 0.005 0.000 0.173
70 0.171 0.005 0.000 0.176
71 0.160 0.004 0.000 0.164
72 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 33.13 55.79 3.03 91.95
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 706.585
User time (sec): 616.522
System time (sec): 90.063
Elapsed time (sec): 707.132
Maximum memory used (kb): 1305308.
Average memory used (kb): N/A
Minor page faults: 450640
Major page faults: 0
Voluntary context switches: 13149