iterations/neb0_image03_iter43_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 07:12:41
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.398 0.266- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.557 0.580 0.503- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.48 43 1.48 18 1.65 25 1.75
10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.574 0.451- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.72 28 1.75
16 0.573 0.365 0.571- 67 1.49 68 1.49 29 1.74 28 1.76
17 0.274 0.522 0.173- 33 0.98 7 1.65
18 0.302 0.511 0.342- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.597 0.261- 41 0.97 8 1.67
21 0.609 0.583 0.342- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.391- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.559- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.385 0.658- 70 1.00 69 1.01 16 1.74
30 0.613 0.257 0.338- 71 1.02 72 1.03 15 1.72
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.331- 2 1.10
35 0.291 0.378 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.561 0.260- 9 1.48
43 0.352 0.599 0.410- 9 1.48
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.576- 5 1.10
56 0.537 0.541 0.471- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.604 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.535 0.414 0.579- 16 1.49
68 0.556 0.295 0.584- 16 1.49
69 0.615 0.433 0.673- 29 1.01
70 0.635 0.356 0.672- 29 1.00
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.379- 30 1.03
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)
0.208006440 0.528255590 0.313985450
0.259604560 0.397762310 0.266017230
0.129540100 0.457084230 0.215367590
0.652964740 0.638192550 0.498231940
0.557290360 0.580146980 0.503308380
0.602521890 0.774961840 0.498095450
0.261706060 0.490835870 0.272481590
0.161381320 0.536517690 0.233027930
0.353363320 0.540808730 0.349158020
0.441698150 0.475141820 0.347190430
0.367642300 0.423148040 0.473118170
0.613615880 0.574333360 0.451464020
0.650316980 0.724605460 0.453248280
0.643290260 0.421471590 0.447650040
0.578362740 0.319819410 0.376877410
0.572698170 0.365306050 0.570823290
0.273830350 0.522172050 0.173381530
0.302049690 0.511493430 0.342475100
0.185814930 0.562636180 0.138849120
0.126242180 0.597458630 0.261411230
0.609249100 0.582724130 0.341817500
0.633652200 0.499685920 0.474973680
0.647088600 0.713142860 0.342718450
0.697686560 0.766409280 0.469293760
0.387921330 0.477664580 0.390526260
0.338190990 0.460611930 0.558526990
0.462256120 0.555721070 0.351247950
0.597915530 0.369094000 0.465225850
0.608853450 0.384635750 0.658218280
0.612575360 0.257169440 0.338122790
0.196327190 0.499727640 0.372425420
0.216016020 0.579155910 0.337650730
0.248942040 0.544442440 0.143246480
0.254364460 0.374308320 0.331407250
0.291251160 0.378479210 0.239323620
0.232843850 0.381083370 0.221072020
0.103086510 0.463702130 0.165234210
0.113845220 0.439696700 0.277619660
0.151750420 0.416963020 0.191932630
0.167018770 0.585768020 0.096224050
0.097663470 0.584969140 0.286522490
0.369818480 0.560915570 0.259837560
0.352062910 0.599267840 0.410122520
0.466334550 0.423883610 0.400566530
0.444046620 0.457006270 0.251219630
0.336286180 0.374141210 0.432440550
0.407168470 0.388812260 0.511835970
0.306689150 0.477348910 0.547025250
0.354061420 0.491815700 0.602083440
0.487166780 0.569560660 0.308889720
0.467271830 0.578154970 0.411138380
0.648548090 0.639295300 0.571239890
0.687101290 0.620014290 0.485743330
0.622619560 0.624141810 0.318810710
0.556736960 0.571295750 0.575703350
0.536788880 0.541388550 0.471426060
0.541876720 0.629099870 0.490016610
0.601585810 0.825389030 0.468593110
0.604496220 0.780603330 0.571130350
0.570352890 0.750933450 0.483255300
0.653909340 0.751048900 0.304422680
0.697903690 0.801210370 0.513923180
0.654583510 0.416351440 0.350459530
0.682561030 0.401091480 0.502294750
0.536372930 0.288504310 0.409633640
0.569950140 0.362951080 0.297312070
0.535482280 0.414443490 0.579079510
0.556262100 0.295423600 0.583706680
0.614552970 0.432945030 0.673123990
0.635200510 0.355833700 0.671973880
0.637279130 0.268298310 0.294097290
0.622168720 0.218825960 0.379210310
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)
0.20800644 0.52825559 0.31398545
0.25960456 0.39776231 0.26601723
0.12954010 0.45708423 0.21536759
0.65296474 0.63819255 0.49823194
0.55729036 0.58014698 0.50330838
0.60252189 0.77496184 0.49809545
0.26170606 0.49083587 0.27248159
0.16138132 0.53651769 0.23302793
0.35336332 0.54080873 0.34915802
0.44169815 0.47514182 0.34719043
0.36764230 0.42314804 0.47311817
0.61361588 0.57433336 0.45146402
0.65031698 0.72460546 0.45324828
0.64329026 0.42147159 0.44765004
0.57836274 0.31981941 0.37687741
0.57269817 0.36530605 0.57082329
0.27383035 0.52217205 0.17338153
0.30204969 0.51149343 0.34247510
0.18581493 0.56263618 0.13884912
0.12624218 0.59745863 0.26141123
0.60924910 0.58272413 0.34181750
0.63365220 0.49968592 0.47497368
0.64708860 0.71314286 0.34271845
0.69768656 0.76640928 0.46929376
0.38792133 0.47766458 0.39052626
0.33819099 0.46061193 0.55852699
0.46225612 0.55572107 0.35124795
0.59791553 0.36909400 0.46522585
0.60885345 0.38463575 0.65821828
0.61257536 0.25716944 0.33812279
0.19632719 0.49972764 0.37242542
0.21601602 0.57915591 0.33765073
0.24894204 0.54444244 0.14324648
0.25436446 0.37430832 0.33140725
0.29125116 0.37847921 0.23932362
0.23284385 0.38108337 0.22107202
0.10308651 0.46370213 0.16523421
0.11384522 0.43969670 0.27761966
0.15175042 0.41696302 0.19193263
0.16701877 0.58576802 0.09622405
0.09766347 0.58496914 0.28652249
0.36981848 0.56091557 0.25983756
0.35206291 0.59926784 0.41012252
0.46633455 0.42388361 0.40056653
0.44404662 0.45700627 0.25121963
0.33628618 0.37414121 0.43244055
0.40716847 0.38881226 0.51183597
0.30668915 0.47734891 0.54702525
0.35406142 0.49181570 0.60208344
0.48716678 0.56956066 0.30888972
0.46727183 0.57815497 0.41113838
0.64854809 0.63929530 0.57123989
0.68710129 0.62001429 0.48574333
0.62261956 0.62414181 0.31881071
0.55673696 0.57129575 0.57570335
0.53678888 0.54138855 0.47142606
0.54187672 0.62909987 0.49001661
0.60158581 0.82538903 0.46859311
0.60449622 0.78060333 0.57113035
0.57035289 0.75093345 0.48325530
0.65390934 0.75104890 0.30442268
0.69790369 0.80121037 0.51392318
0.65458351 0.41635144 0.35045953
0.68256103 0.40109148 0.50229475
0.53637293 0.28850431 0.40963364
0.56995014 0.36295108 0.29731207
0.53548228 0.41444349 0.57907951
0.55626210 0.29542360 0.58370668
0.61455297 0.43294503 0.67312399
0.63520051 0.35583370 0.67197388
0.63727913 0.26829831 0.29409729
0.62216872 0.21882596 0.37921031
position of ions in cartesian coordinates (Angst):
6.24019320 10.56511180 4.70978175
7.78813680 7.95524620 3.99025845
3.88620300 9.14168460 3.23051385
19.58894220 12.76385100 7.47347910
16.71871080 11.60293960 7.54962570
18.07565670 15.49923680 7.47143175
7.85118180 9.81671740 4.08722385
4.84143960 10.73035380 3.49541895
10.60089960 10.81617460 5.23737030
13.25094450 9.50283640 5.20785645
11.02926900 8.46296080 7.09677255
18.40847640 11.48666720 6.77196030
19.50950940 14.49210920 6.79872420
19.29870780 8.42943180 6.71475060
17.35088220 6.39638820 5.65316115
17.18094510 7.30612100 8.56234935
8.21491050 10.44344100 2.60072295
9.06149070 10.22986860 5.13712650
5.57444790 11.25272360 2.08273680
3.78726540 11.94917260 3.92116845
18.27747300 11.65448260 5.12726250
19.00956600 9.99371840 7.12460520
19.41265800 14.26285720 5.14077675
20.93059680 15.32818560 7.03940640
11.63763990 9.55329160 5.85789390
10.14572970 9.21223860 8.37790485
13.86768360 11.11442140 5.26871925
17.93746590 7.38188000 6.97838775
18.26560350 7.69271500 9.87327420
18.37726080 5.14338880 5.07184185
5.88981570 9.99455280 5.58638130
6.48048060 11.58311820 5.06476095
7.46826120 10.88884880 2.14869720
7.63093380 7.48616640 4.97110875
8.73753480 7.56958420 3.58985430
6.98531550 7.62166740 3.31608030
3.09259530 9.27404260 2.47851315
3.41535660 8.79393400 4.16429490
4.55251260 8.33926040 2.87898945
5.01056310 11.71536040 1.44336075
2.92990410 11.69938280 4.29783735
11.09455440 11.21831140 3.89756340
10.56188730 11.98535680 6.15183780
13.99003650 8.47767220 6.00849795
13.32139860 9.14012540 3.76829445
10.08858540 7.48282420 6.48660825
12.21505410 7.77624520 7.67753955
9.20067450 9.54697820 8.20537875
10.62184260 9.83631400 9.03125160
14.61500340 11.39121320 4.63334580
14.01815490 11.56309940 6.16707570
19.45644270 12.78590600 8.56859835
20.61303870 12.40028580 7.28614995
18.67858680 12.48283620 4.78216065
16.70210880 11.42591500 8.63555025
16.10366640 10.82777100 7.07139090
16.25630160 12.58199740 7.35024915
18.04757430 16.50778060 7.02889665
18.13488660 15.61206660 8.56695525
17.11058670 15.01866900 7.24882950
19.61728020 15.02097800 4.56634020
20.93711070 16.02420740 7.70884770
19.63750530 8.32702880 5.25689295
20.47683090 8.02182960 7.53442125
16.09118790 5.77008620 6.14450460
17.09850420 7.25902160 4.45968105
16.06446840 8.28886980 8.68619265
16.68786300 5.90847200 8.75560020
18.43658910 8.65890060 10.09685985
19.05601530 7.11667400 10.07960820
19.11837390 5.36596620 4.41145935
18.66506160 4.37651920 5.68815465
--------------------------------------------------------------------------------------------------------
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 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2397
Maximum index for augmentation-charges 1419 (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) : 0.1449248E+04 (-0.4420078E+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 = 14185.75249320
-Hartree energ DENC = -19702.94516773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87854385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00217471
eigenvalues EBANDS = -1103.28576950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.24787730 eV
energy without entropy = 1449.25005201 energy(sigma->0) = 1449.24860220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224706E+04 (-0.1148484E+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 = 14185.75249320
-Hartree energ DENC = -19702.94516773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87854385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04665764
eigenvalues EBANDS = -2328.04070225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.54177689 eV
energy without entropy = 224.49511925 energy(sigma->0) = 224.52622434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871964E+03 (-0.5838784E+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 = 14185.75249320
-Hartree energ DENC = -19702.94516773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87854385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02996652
eigenvalues EBANDS = -2915.22044794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.65465991 eV
energy without entropy = -362.68462643 energy(sigma->0) = -362.66464875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7082108E+02 (-0.7059389E+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 = 14185.75249320
-Hartree energ DENC = -19702.94516773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87854385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03944720
eigenvalues EBANDS = -2986.05100924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47574053 eV
energy without entropy = -433.51518773 energy(sigma->0) = -433.48888960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1592519E+01 (-0.1589877E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2887779 magnetization
Broyden mixing:
rms(total) = 0.42647E+01 rms(broyden)= 0.42622E+01
rms(prec ) = 0.44249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -19702.94516773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87854385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03980130
eigenvalues EBANDS = -2987.64388251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06825970 eV
energy without entropy = -435.10806101 energy(sigma->0) = -435.08152680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602894E+02 (-0.1482311E+02)
number of electron 184.0000037 magnetization
augmentation part 6.3914795 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20799E+01
rms(prec ) = 0.21190E+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 = 14185.75249320
-Hartree energ DENC = -20131.94105102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20667807
PAW double counting = 10127.31869677 -9981.83250408
entropy T*S EENTRO = 0.05302797
eigenvalues EBANDS = -2532.83836651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03932001 eV
energy without entropy = -389.09234798 energy(sigma->0) = -389.05699600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3481003E+01 (-0.1296465E+01)
number of electron 184.0000039 magnetization
augmentation part 6.1032651 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20274.78790009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41574084
PAW double counting = 15023.85007404 -14879.08735060
entropy T*S EENTRO = 0.04205991
eigenvalues EBANDS = -2393.98514004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55831716 eV
energy without entropy = -385.60037706 energy(sigma->0) = -385.57233713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1441450E+01 (-0.2183353E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1956423 magnetization
Broyden mixing:
rms(total) = 0.44098E+00 rms(broyden)= 0.44088E+00
rms(prec ) = 0.46115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
2.2121 1.0648 1.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20347.87981831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43455987
PAW double counting = 17254.55044537 -17110.00347836
entropy T*S EENTRO = 0.04099351
eigenvalues EBANDS = -2323.25376777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11686690 eV
energy without entropy = -384.15786041 energy(sigma->0) = -384.13053141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5374789E+00 (-0.1930169E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1747689 magnetization
Broyden mixing:
rms(total) = 0.13921E+00 rms(broyden)= 0.13899E+00
rms(prec ) = 0.15829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
2.3112 1.0484 1.0484 0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20426.93982197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38594913
PAW double counting = 18858.54701086 -18714.28867009
entropy T*S EENTRO = 0.03142526
eigenvalues EBANDS = -2247.30947996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57938797 eV
energy without entropy = -383.61081323 energy(sigma->0) = -383.58986306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8112771E-01 (-0.3680161E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1594792 magnetization
Broyden mixing:
rms(total) = 0.12526E+00 rms(broyden)= 0.12507E+00
rms(prec ) = 0.14320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.2886 1.1491 0.8529 0.8529 0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20447.61844231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06892106
PAW double counting = 19023.74882781 -18879.48496527
entropy T*S EENTRO = 0.04020233
eigenvalues EBANDS = -2227.24700268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49826026 eV
energy without entropy = -383.53846260 energy(sigma->0) = -383.51166104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2425964E-01 (-0.3121133E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1595654 magnetization
Broyden mixing:
rms(total) = 0.80536E-01 rms(broyden)= 0.80315E-01
rms(prec ) = 0.97104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.2682 1.2887 0.9991 0.9991 0.8844 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20454.22455824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16541700
PAW double counting = 19014.74123926 -18870.44870466
entropy T*S EENTRO = 0.04410597
eigenvalues EBANDS = -2220.74569874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47400062 eV
energy without entropy = -383.51810659 energy(sigma->0) = -383.48870261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3159585E-01 (-0.4551805E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1586274 magnetization
Broyden mixing:
rms(total) = 0.61018E-01 rms(broyden)= 0.60965E-01
rms(prec ) = 0.76624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.2610 1.1289 1.1289 1.2815 0.9516 0.6214 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20467.89725153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41718445
PAW double counting = 19016.93179132 -18872.59256482
entropy T*S EENTRO = 0.05127842
eigenvalues EBANDS = -2207.34704140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44240477 eV
energy without entropy = -383.49368318 energy(sigma->0) = -383.45949757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1032039E-01 (-0.5807451E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1550304 magnetization
Broyden mixing:
rms(total) = 0.58236E-01 rms(broyden)= 0.58091E-01
rms(prec ) = 0.71660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
2.2108 2.2108 1.0791 1.0791 0.7885 0.7885 0.4405 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20477.15337240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58353397
PAW double counting = 19011.48278459 -18867.12398928
entropy T*S EENTRO = 0.04969470
eigenvalues EBANDS = -2198.26493475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43208438 eV
energy without entropy = -383.48177908 energy(sigma->0) = -383.44864928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1114431E-01 (-0.1578244E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1545484 magnetization
Broyden mixing:
rms(total) = 0.77786E-01 rms(broyden)= 0.77612E-01
rms(prec ) = 0.87716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
2.2574 2.2574 1.0677 1.0677 0.9039 0.9039 0.4161 0.4161 0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20493.59671598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83263472
PAW double counting = 18984.66535052 -18840.25752047
entropy T*S EENTRO = 0.05068174
eigenvalues EBANDS = -2182.10956940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42094007 eV
energy without entropy = -383.47162182 energy(sigma->0) = -383.43783399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3236497E-02 (-0.5486926E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1544291 magnetization
Broyden mixing:
rms(total) = 0.59594E-01 rms(broyden)= 0.59341E-01
rms(prec ) = 0.69476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
2.5590 2.5590 1.0611 1.0611 1.0715 1.0715 0.7899 0.3717 0.3382 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20497.58966034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89631343
PAW double counting = 18984.79302359 -18840.38141842
entropy T*S EENTRO = 0.05398935
eigenvalues EBANDS = -2178.18414998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41770358 eV
energy without entropy = -383.47169292 energy(sigma->0) = -383.43570003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3051774E-02 (-0.3408042E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1510290 magnetization
Broyden mixing:
rms(total) = 0.27266E-01 rms(broyden)= 0.27095E-01
rms(prec ) = 0.34190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
3.1135 2.5477 1.0011 1.0011 1.0709 1.0709 0.9593 0.7109 0.3857 0.3348
0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20511.92269032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10205046
PAW double counting = 18969.18586895 -18824.75150923
entropy T*S EENTRO = 0.05047228
eigenvalues EBANDS = -2164.07304272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41465180 eV
energy without entropy = -383.46512408 energy(sigma->0) = -383.43147590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4558912E-02 (-0.1092260E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1492470 magnetization
Broyden mixing:
rms(total) = 0.28760E-01 rms(broyden)= 0.28636E-01
rms(prec ) = 0.34311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
3.2751 2.5334 1.0111 1.0111 1.1671 1.1671 1.0483 0.7255 0.6249 0.3929
0.3320 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20520.39622077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20137374
PAW double counting = 18953.96008961 -18809.51498701
entropy T*S EENTRO = 0.04841119
eigenvalues EBANDS = -2155.71207626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41921072 eV
energy without entropy = -383.46762190 energy(sigma->0) = -383.43534778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8809836E-02 (-0.3209411E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1497530 magnetization
Broyden mixing:
rms(total) = 0.19596E-01 rms(broyden)= 0.19589E-01
rms(prec ) = 0.23462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
3.7172 2.4964 1.2401 1.2401 1.0579 1.0579 0.9716 0.9330 0.9330 0.6264
0.3915 0.3337 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20526.32843017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23606488
PAW double counting = 18942.13822162 -18797.68903643
entropy T*S EENTRO = 0.04867037
eigenvalues EBANDS = -2149.82770960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42802055 eV
energy without entropy = -383.47669092 energy(sigma->0) = -383.44424401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7985841E-02 (-0.1351047E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1502285 magnetization
Broyden mixing:
rms(total) = 0.79933E-02 rms(broyden)= 0.79257E-02
rms(prec ) = 0.10675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
4.2748 2.4658 1.8189 1.1127 1.1127 1.0753 1.0753 0.9638 0.9638 0.7077
0.7077 0.3915 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20532.31597933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27503265
PAW double counting = 18935.80879042 -18791.35495157
entropy T*S EENTRO = 0.04928494
eigenvalues EBANDS = -2143.89238228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43600639 eV
energy without entropy = -383.48529133 energy(sigma->0) = -383.45243471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8939913E-02 (-0.1656008E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1497376 magnetization
Broyden mixing:
rms(total) = 0.81498E-02 rms(broyden)= 0.81303E-02
rms(prec ) = 0.98462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
5.5175 2.5985 2.4337 1.1520 1.1520 1.1940 0.9640 0.9640 1.0190 1.0190
0.6702 0.6702 0.3917 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20537.15566491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30093822
PAW double counting = 18934.12387754 -18789.66978879
entropy T*S EENTRO = 0.04964983
eigenvalues EBANDS = -2139.08815697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44494630 eV
energy without entropy = -383.49459613 energy(sigma->0) = -383.46149625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6997800E-02 (-0.8435287E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1493028 magnetization
Broyden mixing:
rms(total) = 0.58652E-02 rms(broyden)= 0.58531E-02
rms(prec ) = 0.67496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
5.8350 2.6387 2.5604 1.1430 1.1430 1.1479 1.1479 1.1216 0.9558 0.9558
0.8076 0.8076 0.6405 0.3917 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20540.09747226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30673665
PAW double counting = 18933.43291164 -18788.97824637
entropy T*S EENTRO = 0.04952175
eigenvalues EBANDS = -2136.15959429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45194410 eV
energy without entropy = -383.50146585 energy(sigma->0) = -383.46845135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4363572E-02 (-0.1865160E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1493773 magnetization
Broyden mixing:
rms(total) = 0.78044E-02 rms(broyden)= 0.77946E-02
rms(prec ) = 0.87028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
6.3155 3.2535 2.5016 1.7009 1.2462 1.2462 1.0355 1.0355 0.9753 0.9753
0.9636 0.9636 0.6505 0.6505 0.3917 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20541.05788869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30705297
PAW double counting = 18938.18628927 -18793.73180175
entropy T*S EENTRO = 0.04966975
eigenvalues EBANDS = -2135.20382802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45630768 eV
energy without entropy = -383.50597742 energy(sigma->0) = -383.47286426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5591849E-02 (-0.4036284E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1491848 magnetization
Broyden mixing:
rms(total) = 0.29759E-02 rms(broyden)= 0.29319E-02
rms(prec ) = 0.33876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
7.0075 3.3333 2.3214 2.1271 1.0043 1.0043 1.0812 1.0812 1.1595 1.1595
0.8207 0.8207 0.8087 0.8087 0.6590 0.3917 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20541.87669063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29841052
PAW double counting = 18943.92081834 -18799.46661147
entropy T*S EENTRO = 0.04918102
eigenvalues EBANDS = -2134.38120610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46189953 eV
energy without entropy = -383.51108055 energy(sigma->0) = -383.47829320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1146947E-02 (-0.6979508E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1492394 magnetization
Broyden mixing:
rms(total) = 0.22883E-02 rms(broyden)= 0.22866E-02
rms(prec ) = 0.25854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
7.1963 3.3364 2.3176 1.9188 1.2509 1.2509 1.1519 1.1519 1.0162 1.0162
0.8473 0.8473 0.8305 0.8305 0.6548 0.6548 0.3917 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.09832845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29608049
PAW double counting = 18943.08291114 -18798.62796099
entropy T*S EENTRO = 0.04923218
eigenvalues EBANDS = -2134.15917963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46304647 eV
energy without entropy = -383.51227866 energy(sigma->0) = -383.47945720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5607925E-03 (-0.1201636E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1492455 magnetization
Broyden mixing:
rms(total) = 0.12051E-02 rms(broyden)= 0.12037E-02
rms(prec ) = 0.14822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
7.7603 4.0263 2.5064 2.5064 1.3865 1.3865 1.0361 1.0361 1.1970 1.0968
1.0968 0.9081 0.9081 0.8260 0.8260 0.6764 0.6764 0.3917 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.13803400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29457511
PAW double counting = 18942.44396038 -18797.98891175
entropy T*S EENTRO = 0.04926527
eigenvalues EBANDS = -2134.11866107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46360726 eV
energy without entropy = -383.51287253 energy(sigma->0) = -383.48002902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1820211E-02 (-0.1202742E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1491754 magnetization
Broyden mixing:
rms(total) = 0.10512E-02 rms(broyden)= 0.10493E-02
rms(prec ) = 0.11822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
7.9182 4.3478 2.5395 2.5395 1.4530 1.4530 1.0615 1.0615 1.1154 1.1154
1.1380 0.9333 0.9333 0.8598 0.8598 0.7831 0.6943 0.6943 0.3335 0.3335
0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.25142047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29062516
PAW double counting = 18942.91119295 -18798.45605071
entropy T*S EENTRO = 0.04926844
eigenvalues EBANDS = -2134.00324164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46542748 eV
energy without entropy = -383.51469592 energy(sigma->0) = -383.48185029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2973050E-03 (-0.7626418E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1491417 magnetization
Broyden mixing:
rms(total) = 0.11534E-02 rms(broyden)= 0.11531E-02
rms(prec ) = 0.12837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
8.3003 4.7960 2.7164 2.7164 1.7938 1.4555 1.2795 1.2795 1.0812 1.0812
1.1009 0.9377 0.9377 0.9395 0.9395 0.8279 0.8279 0.6729 0.6729 0.3917
0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.28655244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29053344
PAW double counting = 18942.71780849 -18798.26281111
entropy T*S EENTRO = 0.04926081
eigenvalues EBANDS = -2133.96816276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46572478 eV
energy without entropy = -383.51498559 energy(sigma->0) = -383.48214505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3431156E-03 (-0.2699412E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1492640 magnetization
Broyden mixing:
rms(total) = 0.72820E-03 rms(broyden)= 0.72489E-03
rms(prec ) = 0.77885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
8.3387 5.1457 2.6670 2.5671 1.5800 1.3955 1.3955 1.1210 1.1210 1.1313
1.1313 1.0061 1.0061 0.3335 0.3335 0.3917 0.8672 0.8672 0.8874 0.8874
0.6883 0.6883 0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.31249379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28998388
PAW double counting = 18942.01995545 -18797.56495688
entropy T*S EENTRO = 0.04931532
eigenvalues EBANDS = -2133.94207068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46606790 eV
energy without entropy = -383.51538322 energy(sigma->0) = -383.48250634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2100463E-04 (-0.2783658E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1492483 magnetization
Broyden mixing:
rms(total) = 0.68554E-03 rms(broyden)= 0.68455E-03
rms(prec ) = 0.75165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
8.3922 5.1354 2.6299 2.6299 1.7075 1.7075 1.0884 1.0884 1.2140 1.2140
1.0101 1.0101 1.1314 0.8615 0.8615 0.9178 0.9178 0.8051 0.8051 0.6717
0.6717 0.3917 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.31762797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29016846
PAW double counting = 18942.33778245 -18797.88290625
entropy T*S EENTRO = 0.04933051
eigenvalues EBANDS = -2133.93703490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46608890 eV
energy without entropy = -383.51541941 energy(sigma->0) = -383.48253240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5314070E-04 (-0.4048692E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1491754 magnetization
Broyden mixing:
rms(total) = 0.28048E-03 rms(broyden)= 0.27977E-03
rms(prec ) = 0.32388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
8.4384 5.6266 2.8374 2.6026 2.1223 2.1223 0.9781 0.9781 1.2565 1.2565
1.0376 1.0376 1.0197 1.0197 0.9198 0.9198 0.3335 0.3335 0.3917 0.9147
0.9147 0.8280 0.8280 0.6781 0.6781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.32382708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29006338
PAW double counting = 18942.18996871 -18797.73511122
entropy T*S EENTRO = 0.04931215
eigenvalues EBANDS = -2133.93074677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46614204 eV
energy without entropy = -383.51545419 energy(sigma->0) = -383.48257942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8908034E-04 (-0.2289708E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1491900 magnetization
Broyden mixing:
rms(total) = 0.13123E-03 rms(broyden)= 0.13063E-03
rms(prec ) = 0.15443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
8.5748 5.8907 3.3047 2.3588 2.3588 1.7317 1.6328 0.9980 0.9980 1.0377
1.0377 1.1632 1.1632 0.3335 0.3335 0.9111 0.9111 1.0072 1.0072 0.3917
0.9139 0.9139 0.8448 0.8448 0.6775 0.6775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.34134210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29007030
PAW double counting = 18941.96389865 -18797.50900387
entropy T*S EENTRO = 0.04930806
eigenvalues EBANDS = -2133.91336095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46623112 eV
energy without entropy = -383.51553918 energy(sigma->0) = -383.48266714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3218910E-04 (-0.1161965E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1491869 magnetization
Broyden mixing:
rms(total) = 0.17442E-03 rms(broyden)= 0.17400E-03
rms(prec ) = 0.18925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
8.5510 6.1550 3.6159 2.4084 2.4084 1.9938 1.9938 0.9657 0.9657 0.3335
0.3335 1.0391 1.0391 1.0927 1.0927 1.1207 1.1207 0.9102 0.9102 1.0727
0.3917 0.8972 0.8972 0.8054 0.8054 0.6752 0.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.35732637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29036884
PAW double counting = 18941.94841843 -18797.49354213
entropy T*S EENTRO = 0.04930444
eigenvalues EBANDS = -2133.89768530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46626331 eV
energy without entropy = -383.51556775 energy(sigma->0) = -383.48269812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1879358E-04 (-0.5521833E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1491830 magnetization
Broyden mixing:
rms(total) = 0.11945E-03 rms(broyden)= 0.11938E-03
rms(prec ) = 0.13078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
8.7307 6.2880 3.8633 2.5179 2.5179 2.1070 2.1070 0.9807 0.9807 1.0439
1.0439 1.1320 1.1320 1.2589 0.3335 0.3335 0.9076 0.9076 0.9724 0.9724
1.0337 1.0337 0.3917 0.8136 0.8136 0.8339 0.6769 0.6769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.36291721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29046204
PAW double counting = 18942.00436225 -18797.54948199
entropy T*S EENTRO = 0.04930938
eigenvalues EBANDS = -2133.89221536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46628210 eV
energy without entropy = -383.51559149 energy(sigma->0) = -383.48271857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1052060E-04 (-0.3626010E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1491811 magnetization
Broyden mixing:
rms(total) = 0.80569E-04 rms(broyden)= 0.80501E-04
rms(prec ) = 0.86887E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
8.8294 6.5711 4.2644 2.7128 2.4617 2.0444 2.0444 1.2875 1.2875 1.3515
1.3515 0.9740 0.9740 1.0384 1.0384 0.3335 0.3335 1.0192 1.0192 0.9121
0.9121 0.3917 0.9532 0.9532 0.8979 0.8164 0.8164 0.6762 0.6762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.36639095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29042351
PAW double counting = 18942.07387638 -18797.61899217
entropy T*S EENTRO = 0.04930635
eigenvalues EBANDS = -2133.88871454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46629262 eV
energy without entropy = -383.51559897 energy(sigma->0) = -383.48272807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6203738E-05 (-0.2153219E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1491811 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14185.75249320
-Hartree energ DENC = -20542.36608943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29036272
PAW double counting = 18942.05728133 -18797.60238972
entropy T*S EENTRO = 0.04930272
eigenvalues EBANDS = -2133.88896524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46629883 eV
energy without entropy = -383.51560154 energy(sigma->0) = -383.48273307
--------------------------------------------------------------------------------------------------------
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 -57.5721 2 -57.3932 3 -57.9739 4 -57.6446 5 -57.5678
6 -58.0431 7 -93.0455 8 -93.5114 9 -93.0303 10 -92.7696
11 -92.7818 12 -93.1809 13 -93.5844 14 -93.1493 15 -92.7998
16 -92.8793 17 -79.3380 18 -79.6907 19 -80.4363 20 -80.2358
21 -79.5436 22 -79.8310 23 -80.5041 24 -80.2870 25 -71.9772
26 -72.2349 27 -72.2295 28 -71.9645 29 -72.1905 30 -72.3129
31 -41.7046 32 -41.6094 33 -43.3951 34 -41.2067 35 -41.1567
36 -41.2633 37 -41.7707 38 -41.8016 39 -41.7334 40 -44.7620
41 -44.6812 42 -39.7482 43 -39.7894 44 -39.6993 45 -39.8084
46 -39.7234 47 -39.8246 48 -42.9289 49 -42.9035 50 -42.8700
51 -42.9587 52 -41.7876 53 -41.7018 54 -43.5500 55 -41.3976
56 -41.3500 57 -41.4703 58 -41.8188 59 -41.8517 60 -41.7964
61 -44.7937 62 -44.7696 63 -39.8731 64 -39.8345 65 -39.8397
66 -39.7549 67 -39.8263 68 -39.8541 69 -43.0379 70 -43.1229
71 -43.0270 72 -42.9676
E-fermi : -5.2046 XC(G=0): -1.0339 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0578 2.00000
2 -25.0120 2.00000
3 -24.5150 2.00000
4 -24.4512 2.00000
5 -24.1717 2.00000
6 -24.0273 2.00000
7 -23.6692 2.00000
8 -23.5031 2.00000
9 -20.5317 2.00000
10 -20.5289 2.00000
11 -20.3643 2.00000
12 -20.3274 2.00000
13 -19.5885 2.00000
14 -19.5389 2.00000
15 -17.3101 2.00000
16 -17.2291 2.00000
17 -16.8265 2.00000
18 -16.7006 2.00000
19 -16.4199 2.00000
20 -16.2702 2.00000
21 -13.7281 2.00000
22 -13.5879 2.00000
23 -13.3846 2.00000
24 -13.2315 2.00000
25 -12.8219 2.00000
26 -12.7734 2.00000
27 -12.5507 2.00000
28 -12.5105 2.00000
29 -12.2790 2.00000
30 -12.1373 2.00000
31 -11.7200 2.00000
32 -11.6204 2.00000
33 -11.4689 2.00000
34 -11.3989 2.00000
35 -11.3084 2.00000
36 -11.2358 2.00000
37 -10.5649 2.00000
38 -10.5311 2.00000
39 -10.2649 2.00000
40 -10.1836 2.00000
41 -10.0124 2.00000
42 -9.9296 2.00000
43 -9.8589 2.00000
44 -9.7884 2.00000
45 -9.6649 2.00000
46 -9.6314 2.00000
47 -9.5519 2.00000
48 -9.5008 2.00000
49 -9.4514 2.00000
50 -9.3802 2.00000
51 -9.3136 2.00000
52 -9.1945 2.00000
53 -9.1379 2.00000
54 -9.0868 2.00000
55 -9.0692 2.00000
56 -8.9416 2.00000
57 -8.8082 2.00000
58 -8.7179 2.00000
59 -8.6464 2.00000
60 -8.6326 2.00000
61 -8.4892 2.00000
62 -8.4480 2.00000
63 -8.2331 2.00000
64 -8.1898 2.00000
65 -8.1062 2.00000
66 -8.0682 2.00000
67 -7.9393 2.00000
68 -7.9121 2.00000
69 -7.8481 2.00000
70 -7.7935 2.00000
71 -7.5583 2.00000
72 -7.4759 2.00000
73 -7.4544 2.00000
74 -7.3469 2.00000
75 -7.2125 2.00000
76 -7.1110 2.00000
77 -7.0838 2.00000
78 -6.9986 2.00000
79 -6.8890 2.00000
80 -6.8313 2.00000
81 -6.7898 2.00000
82 -6.7299 2.00000
83 -6.6961 2.00000
84 -6.5477 2.00000
85 -6.1140 2.00000
86 -6.0580 2.00000
87 -5.9361 2.00000
88 -5.8964 2.00001
89 -5.4160 2.06016
90 -5.3883 2.02900
91 -5.3751 2.00451
92 -5.3409 1.90632
93 -0.8357 -0.00000
94 -0.7618 -0.00000
95 -0.3799 -0.00000
96 -0.3292 -0.00000
97 -0.2019 -0.00000
98 -0.1132 -0.00000
99 -0.0455 -0.00000
100 -0.0298 -0.00000
101 0.1485 0.00000
102 0.2457 0.00000
103 0.2817 0.00000
104 0.3346 0.00000
105 0.3810 0.00000
106 0.4054 0.00000
107 0.5144 0.00000
108 0.5241 0.00000
109 0.5477 0.00000
110 0.6099 0.00000
111 0.6321 0.00000
112 0.6629 0.00000
113 0.6790 0.00000
114 0.7013 0.00000
115 0.7542 0.00000
116 0.7766 0.00000
117 0.8052 0.00000
118 0.8156 0.00000
119 0.8353 0.00000
120 0.8510 0.00000
121 0.9051 0.00000
122 0.9259 0.00000
123 0.9318 0.00000
124 1.0495 0.00000
125 1.0600 0.00000
126 1.0843 0.00000
127 1.0920 0.00000
128 1.1152 0.00000
129 1.1602 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.003 0.004 0.005 -0.002 8.433 -0.010 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.271 -3.083 0.099 0.198 -0.037 0.015 0.031 -0.006
-3.083 1.335 -0.075 -0.157 0.035 -0.008 -0.017 0.004
0.099 -0.075 1.593 -0.001 -0.006 0.138 -0.003 0.006
0.198 -0.157 -0.001 1.588 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.006 0.001 1.603 0.006 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.006 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 0.006 -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 4999.89159 3849.30079 5336.54737 623.71751 -447.11059 1341.04305
Hartree 6988.69617 5971.50167 7582.16790 531.34499 -379.21295 1302.17796
E(xc) -723.93641 -724.18063 -724.02303 0.25796 -0.30029 -0.09091
Local -13979.73411-11808.00843-14888.00806 -1149.28099 805.46171 -2646.12731
n-local -65.73540 -62.71770 -64.68494 -0.29173 0.01762 -2.05313
augment 10.97231 10.13193 10.10762 -0.27516 1.43235 -0.01172
Kinetic 2747.15931 2741.16615 2723.43973 -5.66359 20.01525 5.13621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9237984 -10.0434741 -11.6906744 -0.1909947 0.3030873 0.0741622
in kB -1.7666316 -1.7879363 -2.0811704 -0.0340008 0.0539555 0.0132023
external PRESSURE = -1.8785794 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
-----------------------------------------------------------------------------------------------
0.957E+02 -.318E+02 -.107E+03 -.946E+02 0.305E+02 0.104E+03 -.108E+01 0.133E+01 0.327E+01 -.474E-04 -.174E-05 0.245E-04
0.555E+02 0.183E+03 0.257E+02 -.552E+02 -.180E+03 -.254E+02 -.328E+00 -.312E+01 -.316E+00 -.208E-04 -.562E-04 -.465E-04
0.153E+03 0.112E+03 0.252E+02 -.151E+03 -.109E+03 -.249E+02 -.168E+01 -.253E+01 -.250E+00 -.190E-04 0.813E-05 0.937E-05
-.128E+03 -.296E+02 -.104E+03 0.126E+03 0.298E+02 0.101E+03 0.266E+01 -.193E+00 0.257E+01 -.139E-04 -.161E-03 0.455E-04
0.787E+02 -.576E+02 -.960E+02 -.757E+02 0.573E+02 0.950E+02 -.304E+01 0.306E+00 0.892E+00 0.188E-03 -.158E-03 0.110E-03
0.540E+02 -.148E+03 -.620E+02 -.517E+02 0.147E+03 0.607E+02 -.225E+01 0.169E+01 0.122E+01 0.375E-04 -.112E-03 0.739E-04
0.807E+02 0.532E+02 -.369E+01 -.830E+02 -.551E+02 0.205E+01 0.245E+01 0.195E+01 0.157E+01 0.493E-04 0.423E-04 0.321E-04
0.115E+03 0.235E+02 -.198E+02 -.115E+03 -.263E+02 0.216E+02 0.146E+00 0.278E+01 -.174E+01 -.915E-06 -.556E-04 0.308E-04
-.244E+02 -.161E+03 0.237E+02 0.261E+02 0.163E+03 -.251E+02 -.170E+01 -.256E+01 0.135E+01 -.291E-03 0.146E-03 -.152E-03
-.544E+02 0.982E+02 0.768E+02 0.560E+02 -.989E+02 -.775E+02 -.157E+01 0.697E+00 0.823E+00 0.344E-03 -.646E-04 -.801E-04
0.134E+02 0.162E+03 -.763E+02 -.137E+02 -.164E+03 0.775E+02 0.228E+00 0.228E+01 -.122E+01 0.119E-03 -.325E-03 -.746E-04
-.339E+02 -.488E+02 -.454E+02 0.321E+02 0.517E+02 0.464E+02 0.176E+01 -.293E+01 -.947E+00 0.170E-03 -.348E-03 0.157E-03
-.375E+02 -.892E+02 -.550E+02 0.357E+02 0.887E+02 0.577E+02 0.182E+01 0.577E+00 -.266E+01 -.424E-04 -.145E-03 0.505E-04
-.204E+03 0.102E+03 0.494E+02 0.206E+03 -.104E+03 -.510E+02 -.213E+01 0.207E+01 0.148E+01 -.185E-03 0.823E-04 0.426E-03
0.543E+02 0.980E+02 0.857E+02 -.562E+02 -.985E+02 -.876E+02 0.170E+01 0.604E+00 0.171E+01 -.507E-04 0.421E-03 0.390E-03
0.783E+02 0.109E+03 -.102E+03 -.796E+02 -.110E+03 0.103E+03 0.176E+01 0.368E+00 -.119E+01 0.693E-03 0.178E-03 0.507E-03
-.877E+02 -.564E+02 0.263E+03 0.123E+03 0.512E+02 -.274E+03 -.351E+02 0.521E+01 0.111E+02 0.487E-05 -.332E-04 -.918E-04
0.711E+02 -.567E+02 -.997E+02 -.777E+02 0.537E+02 0.117E+03 0.656E+01 0.306E+01 -.168E+02 -.322E-03 0.416E-04 -.101E-03
0.623E+02 -.113E+03 0.243E+03 -.282E+02 0.104E+03 -.242E+03 -.341E+02 0.870E+01 -.134E+01 -.255E-04 -.724E-04 -.163E-04
0.231E+03 -.229E+03 -.547E+02 -.215E+03 0.262E+03 0.473E+02 -.162E+02 -.332E+02 0.744E+01 -.456E-04 -.107E-03 0.950E-04
-.190E+02 0.202E+02 0.288E+03 0.157E+01 -.480E+02 -.306E+03 0.175E+02 0.279E+02 0.179E+02 0.165E-03 -.143E-03 0.605E-04
-.206E+03 0.465E+02 -.812E+02 0.212E+03 -.444E+02 0.956E+02 -.626E+01 -.203E+01 -.144E+02 0.232E-04 -.376E-03 0.407E-03
-.898E+02 -.114E+03 0.251E+03 0.813E+02 0.809E+02 -.256E+03 0.843E+01 0.334E+02 0.553E+01 0.367E-04 -.158E-03 -.439E-04
-.306E+03 -.173E+03 -.284E+02 0.332E+03 0.159E+03 0.483E+01 -.264E+02 0.138E+02 0.235E+02 -.971E-04 -.160E-03 0.552E-04
-.979E+01 0.492E+02 -.996E+01 0.967E+01 -.506E+02 0.108E+02 0.621E-01 0.131E+01 -.829E+00 0.690E-04 -.723E-04 -.185E-03
0.946E+02 0.425E+02 -.202E+03 -.935E+02 -.582E+02 0.206E+03 -.102E+01 0.157E+02 -.357E+01 -.264E-04 0.130E-03 0.982E-04
0.255E+00 -.124E+03 0.711E+02 -.151E+02 0.124E+03 -.774E+02 0.150E+02 -.840E+00 0.624E+01 0.353E-03 0.125E-03 -.620E-05
-.369E+02 0.126E+03 0.277E+00 0.362E+02 -.126E+03 -.555E-01 0.703E+00 0.736E+00 -.158E+00 0.170E-03 0.156E-03 0.752E-03
-.646E+02 0.785E+02 -.207E+03 0.510E+02 -.838E+02 0.211E+03 0.125E+02 0.521E+01 -.511E+01 -.153E-03 -.432E-04 0.113E-03
-.702E+02 0.182E+03 0.101E+03 0.562E+02 -.184E+03 -.107E+03 0.142E+02 0.124E+01 0.626E+01 0.126E-03 0.265E-03 0.279E-03
0.435E+02 0.276E+02 -.720E+02 -.451E+02 -.303E+02 0.763E+02 0.164E+01 0.270E+01 -.422E+01 -.182E-04 0.628E-05 0.736E-05
0.814E+01 -.740E+02 -.423E+02 -.700E+01 0.789E+02 0.441E+02 -.116E+01 -.486E+01 -.174E+01 -.126E-04 -.559E-05 0.912E-05
0.433E+02 -.499E+02 0.767E+02 -.493E+02 0.535E+02 -.805E+02 0.600E+01 -.369E+01 0.388E+01 0.232E-04 -.178E-04 0.133E-05
0.262E+02 0.635E+02 -.495E+02 -.269E+02 -.658E+02 0.544E+02 0.731E+00 0.235E+01 -.481E+01 -.831E-05 -.168E-04 -.110E-04
-.367E+02 0.603E+02 0.334E+02 0.413E+02 -.622E+02 -.354E+02 -.465E+01 0.192E+01 0.196E+01 -.485E-05 -.227E-04 -.139E-04
0.491E+02 0.581E+02 0.412E+02 -.530E+02 -.598E+02 -.445E+02 0.386E+01 0.168E+01 0.330E+01 -.123E-05 -.136E-04 -.102E-04
0.714E+02 0.139E+02 0.470E+02 -.752E+02 -.133E+02 -.506E+02 0.387E+01 -.591E+00 0.367E+01 -.199E-04 0.253E-05 -.142E-04
0.564E+02 0.402E+02 -.475E+02 -.587E+02 -.419E+02 0.520E+02 0.229E+01 0.175E+01 -.450E+01 -.161E-04 -.297E-06 0.232E-04
0.289E+01 0.679E+02 0.275E+02 0.327E+00 -.718E+02 -.293E+02 -.323E+01 0.396E+01 0.173E+01 0.413E-05 -.860E-05 -.687E-05
0.648E+02 -.605E+02 0.925E+02 -.694E+02 0.645E+02 -.982E+02 0.466E+01 -.402E+01 0.559E+01 -.160E-04 -.237E-06 -.233E-04
0.113E+03 0.487E+00 -.439E+02 -.121E+03 -.238E+01 0.471E+02 0.740E+01 0.189E+01 -.325E+01 -.522E-04 -.224E-04 0.375E-04
-.123E+02 -.349E+02 0.486E+02 0.133E+02 0.358E+02 -.516E+02 -.105E+01 -.883E+00 0.289E+01 -.419E-05 0.281E-04 -.436E-04
0.792E+01 -.627E+02 -.274E+02 -.800E+01 0.653E+02 0.294E+02 0.702E-01 -.248E+01 -.192E+01 -.146E-04 0.517E-04 -.368E-06
-.145E+02 0.405E+02 -.866E+01 0.160E+02 -.427E+02 0.103E+02 -.152E+01 0.209E+01 -.163E+01 0.846E-04 -.396E-04 0.198E-04
-.741E+01 0.235E+02 0.561E+02 0.751E+01 -.243E+02 -.592E+02 -.148E+00 0.764E+00 0.302E+01 0.457E-04 -.185E-04 -.453E-04
0.256E+02 0.598E+02 -.144E+01 -.276E+02 -.619E+02 0.168E+00 0.195E+01 0.205E+01 0.127E+01 -.140E-04 -.728E-04 -.410E-04
-.173E+02 0.438E+02 -.313E+02 0.198E+02 -.452E+02 0.325E+02 -.248E+01 0.147E+01 -.122E+01 0.753E-04 -.632E-04 0.160E-04
0.856E+02 -.194E+02 -.256E+02 -.924E+02 0.217E+02 0.244E+02 0.672E+01 -.228E+01 0.117E+01 -.185E-03 0.715E-04 -.150E-04
-.184E+02 -.440E+02 -.778E+02 0.216E+02 0.482E+02 0.823E+02 -.330E+01 -.425E+01 -.462E+01 0.885E-04 0.123E-03 0.142E-03
-.459E+02 -.369E+02 0.652E+02 0.511E+02 0.389E+02 -.698E+02 -.519E+01 -.201E+01 0.451E+01 0.642E-04 0.214E-04 -.247E-04
-.143E+01 -.554E+02 -.597E+02 0.239E+01 0.587E+02 0.662E+02 -.100E+01 -.327E+01 -.637E+01 0.571E-04 0.304E-04 0.322E-04
-.202E+02 -.102E+02 -.858E+02 0.197E+02 0.103E+02 0.910E+02 0.596E+00 -.618E-01 -.523E+01 -.449E-05 -.363E-04 0.827E-05
-.938E+02 0.159E+02 -.755E+01 0.988E+02 -.176E+02 0.670E+01 -.493E+01 0.177E+01 0.856E+00 -.231E-04 -.383E-04 0.803E-05
-.378E+02 -.611E+02 0.756E+02 0.409E+02 0.677E+02 -.785E+02 -.318E+01 -.666E+01 0.299E+01 0.211E-04 -.128E-04 -.737E-05
0.151E+02 -.506E+01 -.815E+02 -.151E+02 0.418E+01 0.867E+02 0.142E+00 0.885E+00 -.530E+01 0.446E-04 -.461E-04 0.281E-04
0.420E+02 0.267E+02 0.534E+01 -.452E+02 -.305E+02 -.766E+01 0.303E+01 0.384E+01 0.235E+01 0.638E-04 -.297E-04 0.356E-04
0.419E+02 -.641E+02 -.903E+01 -.442E+02 0.688E+02 0.808E+01 0.227E+01 -.473E+01 0.952E+00 0.324E-04 -.168E-04 0.233E-04
0.114E+02 -.816E+02 0.142E+02 -.116E+02 0.865E+02 -.163E+02 0.196E+00 -.491E+01 0.214E+01 0.537E-05 -.174E-04 0.122E-04
0.442E+01 -.354E+02 -.733E+02 -.418E+01 0.360E+02 0.785E+02 -.210E+00 -.566E+00 -.530E+01 0.653E-05 -.211E-04 0.388E-04
0.621E+02 -.147E+02 -.404E+00 -.668E+02 0.123E+02 -.683E+00 0.475E+01 0.230E+01 0.108E+01 0.614E-05 -.252E-04 0.149E-04
-.323E+02 -.891E+02 0.868E+02 0.340E+02 0.953E+02 -.917E+02 -.173E+01 -.628E+01 0.503E+01 0.112E-04 -.348E-05 -.360E-04
-.367E+02 -.905E+02 -.716E+02 0.370E+02 0.967E+02 0.775E+02 -.306E+00 -.611E+01 -.577E+01 -.107E-04 0.169E-04 0.588E-04
-.461E+02 0.150E+02 0.512E+02 0.468E+02 -.152E+02 -.541E+02 -.699E+00 0.155E+00 0.296E+01 -.692E-05 0.156E-04 0.557E-04
-.710E+02 0.257E+02 -.191E+02 0.735E+02 -.266E+02 0.208E+02 -.244E+01 0.834E+00 -.170E+01 -.871E-04 0.236E-05 0.682E-04
0.375E+02 0.434E+02 -.253E+00 -.402E+02 -.447E+02 0.125E+01 0.265E+01 0.131E+01 -.967E+00 0.158E-04 0.429E-04 0.567E-04
0.709E+01 0.104E+01 0.520E+02 -.762E+01 0.713E+00 -.544E+02 0.550E+00 -.177E+01 0.246E+01 0.135E-04 0.381E-04 0.437E-04
0.374E+02 -.270E+01 -.280E+02 -.397E+02 0.469E+01 0.282E+02 0.232E+01 -.201E+01 -.269E+00 0.171E-03 -.484E-04 0.637E-04
0.180E+02 0.570E+02 -.252E+02 -.190E+02 -.598E+02 0.256E+02 0.104E+01 0.286E+01 -.430E+00 0.113E-03 0.120E-03 0.403E-04
-.266E+02 -.589E+02 -.553E+02 0.279E+02 0.664E+02 0.571E+02 -.118E+01 -.714E+01 -.172E+01 -.629E-04 -.385E-03 -.107E-03
-.761E+02 0.582E+02 -.458E+02 0.827E+02 -.630E+02 0.476E+02 -.596E+01 0.443E+01 -.165E+01 -.318E-03 0.239E-03 -.103E-03
-.702E+02 0.115E+02 0.647E+02 0.754E+02 -.993E+01 -.694E+02 -.517E+01 -.154E+01 0.475E+01 0.147E-03 0.800E-04 -.822E-04
-.346E+02 0.830E+02 -.322E+02 0.364E+02 -.881E+02 0.361E+02 -.189E+01 0.530E+01 -.416E+01 0.619E-04 -.855E-04 0.152E-03
-----------------------------------------------------------------------------------------------
0.401E+02 -.598E+02 -.341E+02 -.782E-13 0.355E-12 0.135E-12 -.401E+02 0.598E+02 0.341E+02 0.148E-02 -.118E-02 0.333E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24019 10.56511 4.70978 0.031615 -0.019283 -0.001612
7.78814 7.95525 3.99026 0.008031 -0.041397 -0.000446
3.88620 9.14168 3.23051 0.001090 -0.000536 -0.004707
19.58894 12.76385 7.47348 0.054313 0.025580 0.007850
16.71871 11.60294 7.54963 -0.060901 -0.032096 -0.058301
18.07566 15.49924 7.47143 -0.014795 0.003322 -0.033145
7.85118 9.81672 4.08722 0.076709 -0.004578 -0.070050
4.84144 10.73035 3.49542 0.008468 0.000105 0.049267
10.60090 10.81617 5.23737 -0.056627 -0.132859 -0.088020
13.25094 9.50284 5.20786 0.047962 0.053688 0.136376
11.02927 8.46296 7.09677 -0.030376 0.042296 -0.025003
18.40848 11.48667 6.77196 -0.005054 0.012361 0.017267
19.50951 14.49211 6.79872 -0.004414 0.052273 0.007200
19.29871 8.42943 6.71475 0.076806 -0.058897 -0.113017
17.35088 6.39639 5.65316 -0.166335 0.179620 -0.167597
17.18095 7.30612 8.56235 0.425202 0.031344 0.488201
8.21491 10.44344 2.60072 0.052362 0.025168 0.008216
9.06149 10.22987 5.13713 -0.077406 0.020364 0.017289
5.57445 11.25272 2.08274 -0.034833 0.008229 0.005479
3.78727 11.94917 3.92117 -0.042698 0.030942 -0.012031
18.27747 11.65448 5.12726 0.063188 0.080017 0.057565
19.00957 9.99372 7.12461 -0.038828 -0.012592 0.001320
19.41266 14.26286 5.14078 -0.045325 0.102862 -0.057747
20.93060 15.32819 7.03941 0.020003 -0.087639 -0.095619
11.63764 9.55329 5.85789 -0.057356 -0.060691 0.020305
10.14573 9.21224 8.37790 0.115232 0.102409 0.085749
13.86768 11.11442 5.26872 0.178931 0.091480 -0.072393
17.93747 7.38188 6.97839 -0.002226 0.069147 0.063421
18.26560 7.69272 9.87327 -1.099360 -0.077531 -0.656375
18.37726 5.14339 5.07184 0.194950 -0.352830 0.190020
5.88982 9.99455 5.58638 -0.002713 0.018094 0.030440
6.48048 11.58312 5.06476 -0.022903 -0.001480 0.014158
7.46826 10.88885 2.14870 -0.013210 -0.037206 0.029789
7.63093 7.48617 4.97111 -0.022583 -0.000519 0.061731
8.73753 7.56958 3.58985 0.014319 0.005715 -0.022867
6.98532 7.62167 3.31608 -0.015269 -0.012735 -0.015436
3.09260 9.27404 2.47851 0.008999 -0.012941 0.006036
3.41536 8.79393 4.16429 0.005998 0.007283 -0.018892
4.55251 8.33926 2.87899 -0.015633 0.000685 -0.004332
5.01056 11.71536 1.44336 -0.002225 0.020034 -0.035087
2.92990 11.69938 4.29784 0.007331 -0.002245 -0.008202
11.09455 11.21831 3.89756 0.034503 0.039527 -0.088492
10.56189 11.98536 6.15184 -0.015400 0.079767 0.089270
13.99004 8.47767 6.00850 0.021190 -0.028425 -0.006010
13.32140 9.14013 3.76829 -0.047476 -0.070836 -0.120699
10.08859 7.48282 6.48661 -0.018791 -0.029657 -0.005689
12.21505 7.77625 7.67754 0.009068 -0.000128 0.025337
9.20067 9.54698 8.20538 -0.031576 -0.019491 -0.027911
10.62184 9.83631 9.03125 -0.044618 -0.095074 -0.083954
14.61500 11.39121 4.63335 -0.036360 -0.046221 -0.082468
14.01815 11.56310 6.16708 -0.045779 0.039630 0.160058
19.45644 12.78591 8.56860 0.031310 0.023267 0.005422
20.61304 12.40029 7.28615 0.061146 -0.014794 0.008402
18.67859 12.48284 4.78216 -0.056375 -0.087290 0.056803
16.70211 11.42591 8.63555 0.085937 0.002138 -0.038062
16.10367 10.82777 7.07139 -0.166420 -0.014768 0.033020
16.25630 12.58200 7.35025 -0.020127 -0.013565 0.001844
18.04757 16.50778 7.02890 0.014370 -0.011694 0.014050
18.13489 15.61207 8.56696 0.032928 -0.005945 -0.048839
17.11059 15.01867 7.24883 0.017782 -0.016228 -0.011507
19.61728 15.02098 4.56634 -0.017896 -0.097198 0.086061
20.93711 16.02421 7.70885 0.002912 0.125199 0.121235
19.63751 8.32703 5.25689 -0.007518 -0.005948 0.077882
20.47683 8.02183 7.53442 -0.021779 -0.019774 -0.008586
16.09119 5.77009 6.14450 -0.003032 -0.017990 0.034522
17.09850 7.25902 4.45968 0.014435 -0.019586 0.053990
16.06447 8.28887 8.68619 -0.003517 -0.013727 -0.036153
16.68786 5.90847 8.75560 -0.004281 0.060652 -0.029882
18.43659 8.65890 10.09686 0.119247 0.411687 0.134244
19.05602 7.11667 10.07961 0.623523 -0.408899 0.154418
19.11837 5.36597 4.41146 -0.001375 0.006747 -0.010397
18.66506 4.37652 5.68815 -0.086467 0.213661 -0.194709
-----------------------------------------------------------------------------------
total drift: 0.026412 -0.070082 0.008797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4662988286 eV
energy without entropy= -383.5156015442 energy(sigma->0) = -383.48273307
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.507 0.017 2.196
3 0.671 1.504 0.017 2.192
4 0.672 1.497 0.013 2.183
5 0.673 1.508 0.017 2.197
6 0.671 1.502 0.017 2.190
7 0.667 0.960 0.334 1.961
8 0.673 0.960 0.319 1.951
9 0.678 0.965 0.268 1.911
10 0.680 0.988 0.240 1.908
11 0.679 0.981 0.234 1.894
12 0.666 0.963 0.336 1.965
13 0.672 0.959 0.318 1.948
14 0.673 0.964 0.274 1.911
15 0.679 0.984 0.239 1.902
16 0.678 0.970 0.230 1.879
17 1.243 2.951 0.010 4.204
18 1.235 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.945 0.010 4.199
22 1.234 2.978 0.005 4.217
23 1.242 2.950 0.010 4.202
24 1.245 2.946 0.011 4.202
25 0.974 2.196 0.006 3.176
26 0.964 2.230 0.014 3.209
27 0.967 2.232 0.014 3.213
28 0.974 2.197 0.006 3.177
29 0.961 2.247 0.014 3.222
30 0.965 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.154
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.164
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
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 0.153 0.006 0.000 0.159
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.164 0.004 0.000 0.168
70 0.166 0.004 0.000 0.170
71 0.161 0.004 0.000 0.165
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 692.742
User time (sec): 611.752
System time (sec): 80.989
Elapsed time (sec): 695.401
Maximum memory used (kb): 1304960.
Average memory used (kb): N/A
Minor page faults: 397156
Major page faults: 0
Voluntary context switches: 12782