iterations/neb0_image02_iter3_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 2024.09.28 22:53:40
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.140- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.484 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.536 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205089280 0.528702220 0.309851620
0.257053170 0.398549070 0.260992250
0.126856410 0.457488470 0.211096090
0.655103210 0.637091760 0.502834860
0.558512480 0.579403310 0.503996240
0.605164300 0.774211540 0.502708950
0.259018240 0.491735610 0.268016880
0.158380790 0.537220840 0.228872410
0.350485850 0.540935200 0.344070240
0.439666210 0.476469930 0.344846080
0.364852290 0.423815420 0.468513220
0.615613580 0.573260820 0.454931630
0.652751070 0.723756710 0.458018780
0.645915760 0.420651330 0.451302970
0.581041690 0.319246400 0.380902660
0.575935090 0.365153230 0.575866780
0.271649260 0.524926610 0.170258260
0.298993890 0.511993660 0.339014390
0.182885040 0.563008180 0.134568110
0.123040510 0.598383510 0.255725740
0.613333040 0.581540760 0.345284670
0.635304700 0.498515700 0.479192940
0.648414130 0.713004320 0.347517650
0.700365580 0.765103330 0.473652190
0.385231850 0.478008530 0.385693780
0.335726170 0.461641380 0.553913930
0.461637340 0.556176410 0.351020690
0.600590430 0.368465260 0.469455520
0.611134500 0.383924410 0.662883690
0.616071470 0.256556550 0.343653270
0.193478040 0.500103330 0.368339050
0.212913930 0.579534450 0.334039060
0.246082040 0.544932130 0.139509430
0.251903970 0.375590740 0.326862040
0.288785050 0.379547080 0.234201400
0.230285860 0.381439140 0.216288480
0.100338390 0.463661190 0.161047540
0.111324750 0.439730030 0.273275480
0.149269550 0.417690790 0.187472420
0.164412320 0.586121960 0.091347630
0.094669800 0.586008050 0.281819130
0.366872550 0.560893720 0.254161650
0.349347520 0.599776540 0.405138410
0.463678650 0.424051050 0.397470890
0.441772140 0.459148760 0.248067290
0.333356800 0.374648830 0.428241370
0.404306080 0.389576810 0.507811890
0.304099550 0.478109010 0.542974410
0.351737480 0.492008980 0.597923570
0.484499020 0.571123330 0.305024820
0.467462710 0.578344330 0.410993080
0.650967080 0.638650220 0.575933440
0.689162600 0.618300350 0.490395610
0.625646740 0.623919870 0.323461250
0.558685950 0.569447750 0.576100280
0.536447150 0.542467270 0.472189880
0.544088170 0.629386250 0.493136100
0.604413150 0.824633150 0.473326910
0.607223650 0.779723610 0.575642940
0.573096210 0.750033050 0.487504060
0.656469750 0.750392820 0.309573070
0.700710410 0.800153270 0.518276220
0.657469550 0.415586990 0.354565400
0.685106260 0.400265620 0.506098230
0.539265030 0.287235510 0.413792130
0.572873330 0.362111860 0.301328490
0.538739370 0.414551330 0.582114640
0.558714870 0.295747130 0.587633740
0.617710880 0.432506060 0.677829940
0.638147160 0.354802440 0.675972090
0.640698020 0.267616190 0.299387880
0.625629000 0.218791510 0.384880310
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)
0.20508928 0.52870222 0.30985162
0.25705317 0.39854907 0.26099225
0.12685641 0.45748847 0.21109609
0.65510321 0.63709176 0.50283486
0.55851248 0.57940331 0.50399624
0.60516430 0.77421154 0.50270895
0.25901824 0.49173561 0.26801688
0.15838079 0.53722084 0.22887241
0.35048585 0.54093520 0.34407024
0.43966621 0.47646993 0.34484608
0.36485229 0.42381542 0.46851322
0.61561358 0.57326082 0.45493163
0.65275107 0.72375671 0.45801878
0.64591576 0.42065133 0.45130297
0.58104169 0.31924640 0.38090266
0.57593509 0.36515323 0.57586678
0.27164926 0.52492661 0.17025826
0.29899389 0.51199366 0.33901439
0.18288504 0.56300818 0.13456811
0.12304051 0.59838351 0.25572574
0.61333304 0.58154076 0.34528467
0.63530470 0.49851570 0.47919294
0.64841413 0.71300432 0.34751765
0.70036558 0.76510333 0.47365219
0.38523185 0.47800853 0.38569378
0.33572617 0.46164138 0.55391393
0.46163734 0.55617641 0.35102069
0.60059043 0.36846526 0.46945552
0.61113450 0.38392441 0.66288369
0.61607147 0.25655655 0.34365327
0.19347804 0.50010333 0.36833905
0.21291393 0.57953445 0.33403906
0.24608204 0.54493213 0.13950943
0.25190397 0.37559074 0.32686204
0.28878505 0.37954708 0.23420140
0.23028586 0.38143914 0.21628848
0.10033839 0.46366119 0.16104754
0.11132475 0.43973003 0.27327548
0.14926955 0.41769079 0.18747242
0.16441232 0.58612196 0.09134763
0.09466980 0.58600805 0.28181913
0.36687255 0.56089372 0.25416165
0.34934752 0.59977654 0.40513841
0.46367865 0.42405105 0.39747089
0.44177214 0.45914876 0.24806729
0.33335680 0.37464883 0.42824137
0.40430608 0.38957681 0.50781189
0.30409955 0.47810901 0.54297441
0.35173748 0.49200898 0.59792357
0.48449902 0.57112333 0.30502482
0.46746271 0.57834433 0.41099308
0.65096708 0.63865022 0.57593344
0.68916260 0.61830035 0.49039561
0.62564674 0.62391987 0.32346125
0.55868595 0.56944775 0.57610028
0.53644715 0.54246727 0.47218988
0.54408817 0.62938625 0.49313610
0.60441315 0.82463315 0.47332691
0.60722365 0.77972361 0.57564294
0.57309621 0.75003305 0.48750406
0.65646975 0.75039282 0.30957307
0.70071041 0.80015327 0.51827622
0.65746955 0.41558699 0.35456540
0.68510626 0.40026562 0.50609823
0.53926503 0.28723551 0.41379213
0.57287333 0.36211186 0.30132849
0.53873937 0.41455133 0.58211464
0.55871487 0.29574713 0.58763374
0.61771088 0.43250606 0.67782994
0.63814716 0.35480244 0.67597209
0.64069802 0.26761619 0.29938788
0.62562900 0.21879151 0.38488031
position of ions in cartesian coordinates (Angst):
6.15267840 10.57404440 4.64777430
7.71159510 7.97098140 3.91488375
3.80569230 9.14976940 3.16644135
19.65309630 12.74183520 7.54252290
16.75537440 11.58806620 7.55994360
18.15492900 15.48423080 7.54063425
7.77054720 9.83471220 4.02025320
4.75142370 10.74441680 3.43308615
10.51457550 10.81870400 5.16105360
13.18998630 9.52939860 5.17269120
10.94556870 8.47630840 7.02769830
18.46840740 11.46521640 6.82397445
19.58253210 14.47513420 6.87028170
19.37747280 8.41302660 6.76954455
17.43125070 6.38492800 5.71353990
17.27805270 7.30306460 8.63800170
8.14947780 10.49853220 2.55387390
8.96981670 10.23987320 5.08521585
5.48655120 11.26016360 2.01852165
3.69121530 11.96767020 3.83588610
18.39999120 11.63081520 5.17927005
19.05914100 9.97031400 7.18789410
19.45242390 14.26008640 5.21276475
21.01096740 15.30206660 7.10478285
11.55695550 9.56017060 5.78540670
10.07178510 9.23282760 8.30870895
13.84912020 11.12352820 5.26531035
18.01771290 7.36930520 7.04183280
18.33403500 7.67848820 9.94325535
18.48214410 5.13113100 5.15479905
5.80434120 10.00206660 5.52508575
6.38741790 11.59068900 5.01058590
7.38246120 10.89864260 2.09264145
7.55711910 7.51181480 4.90293060
8.66355150 7.59094160 3.51302100
6.90857580 7.62878280 3.24432720
3.01015170 9.27322380 2.41571310
3.33974250 8.79460060 4.09913220
4.47808650 8.35381580 2.81208630
4.93236960 11.72243920 1.37021445
2.84009400 11.72016100 4.22728695
11.00617650 11.21787440 3.81242475
10.48042560 11.99553080 6.07707615
13.91035950 8.48102100 5.96206335
13.25316420 9.18297520 3.72100935
10.00070400 7.49297660 6.42362055
12.12918240 7.79153620 7.61717835
9.12298650 9.56218020 8.14461615
10.55212440 9.84017960 8.96885355
14.53497060 11.42246660 4.57537230
14.02388130 11.56688660 6.16489620
19.52901240 12.77300440 8.63900160
20.67487800 12.36600700 7.35593415
18.76940220 12.47839740 4.85191875
16.76057850 11.38895500 8.64150420
16.09341450 10.84934540 7.08284820
16.32264510 12.58772500 7.39704150
18.13239450 16.49266300 7.09990365
18.21670950 15.59447220 8.63464410
17.19288630 15.00066100 7.31256090
19.69409250 15.00785640 4.64359605
21.02131230 16.00306540 7.77414330
19.72408650 8.31173980 5.31848100
20.55318780 8.00531240 7.59147345
16.17795090 5.74471020 6.20688195
17.18619990 7.24223720 4.51992735
16.16218110 8.29102660 8.73171960
16.76144610 5.91494260 8.81450610
18.53132640 8.65012120 10.16744910
19.14441480 7.09604880 10.13958135
19.22094060 5.35232380 4.49081820
18.76887000 4.37583020 5.77320465
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2391
Maximum index for augmentation-charges 1426 (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) : 0.1447986E+04 (-0.4419263E+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 = 13993.10171030
-Hartree energ DENC = -19511.65114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77413069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00793051
eigenvalues EBANDS = -1103.09611612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.98646162 eV
energy without entropy = 1447.97853111 energy(sigma->0) = 1447.98381812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223544E+04 (-0.1146956E+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 = 13993.10171030
-Hartree energ DENC = -19511.65114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77413069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05689420
eigenvalues EBANDS = -2326.68946839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.44207303 eV
energy without entropy = 224.38517883 energy(sigma->0) = 224.42310830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872770E+03 (-0.5841428E+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 = 13993.10171030
-Hartree energ DENC = -19511.65114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77413069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03490901
eigenvalues EBANDS = -2913.94444019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.83488395 eV
energy without entropy = -362.86979297 energy(sigma->0) = -362.84652029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061660E+02 (-0.7037841E+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 = 13993.10171030
-Hartree energ DENC = -19511.65114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77413069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927625
eigenvalues EBANDS = -2984.56540489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45148141 eV
energy without entropy = -433.49075766 energy(sigma->0) = -433.46457349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584192E+01 (-0.1581595E+01)
number of electron 184.0000034 magnetization
augmentation part 8.2855950 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -19511.65114595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77413069
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03947802
eigenvalues EBANDS = -2986.14979851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03567326 eV
energy without entropy = -435.07515128 energy(sigma->0) = -435.04883260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595034E+02 (-0.1479963E+02)
number of electron 184.0000029 magnetization
augmentation part 6.3914719 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -19940.31866520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08043110
PAW double counting = 10121.31749809 -9975.82493383
entropy T*S EENTRO = 0.04936693
eigenvalues EBANDS = -2531.73244714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08533415 eV
energy without entropy = -389.13470109 energy(sigma->0) = -389.10178980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464656E+01 (-0.1348719E+01)
number of electron 184.0000028 magnetization
augmentation part 6.1003013 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20083.10014469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28742039
PAW double counting = 15011.44946015 -14866.67731629
entropy T*S EENTRO = 0.02823936
eigenvalues EBANDS = -2392.95175317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62067836 eV
energy without entropy = -385.64891772 energy(sigma->0) = -385.63009148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1477965E+01 (-0.2055377E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1957176 magnetization
Broyden mixing:
rms(total) = 0.43160E+00 rms(broyden)= 0.43152E+00
rms(prec ) = 0.45107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.2728 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20156.50178964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28542718
PAW double counting = 17235.75158773 -17091.19055544
entropy T*S EENTRO = 0.04339998
eigenvalues EBANDS = -2321.87419887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14271317 eV
energy without entropy = -384.18611315 energy(sigma->0) = -384.15717983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5393582E+00 (-0.1610929E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1674260 magnetization
Broyden mixing:
rms(total) = 0.13818E+00 rms(broyden)= 0.13802E+00
rms(prec ) = 0.15710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
2.2861 1.0975 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20239.16306641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47639396
PAW double counting = 18917.32041439 -18773.06701117
entropy T*S EENTRO = 0.02710185
eigenvalues EBANDS = -2242.54060349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60335498 eV
energy without entropy = -383.63045683 energy(sigma->0) = -383.61238893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5770937E-01 (-0.4467737E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1599854 magnetization
Broyden mixing:
rms(total) = 0.98389E-01 rms(broyden)= 0.98235E-01
rms(prec ) = 0.11503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.3082 1.1181 1.0062 0.7959 0.7959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20255.34661763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88866719
PAW double counting = 18973.65568614 -18829.37037635
entropy T*S EENTRO = 0.02611475
eigenvalues EBANDS = -2226.74253560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54564561 eV
energy without entropy = -383.57176036 energy(sigma->0) = -383.55435053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3989724E-01 (-0.9659105E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1557582 magnetization
Broyden mixing:
rms(total) = 0.76113E-01 rms(broyden)= 0.76036E-01
rms(prec ) = 0.92820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
2.2412 1.3732 1.1231 1.1231 0.8966 0.5262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20265.45594685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11904562
PAW double counting = 19001.88186213 -18857.57068224
entropy T*S EENTRO = 0.04201076
eigenvalues EBANDS = -2216.86545368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50574837 eV
energy without entropy = -383.54775913 energy(sigma->0) = -383.51975196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1414715E-01 (-0.9648018E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1579975 magnetization
Broyden mixing:
rms(total) = 0.98861E-01 rms(broyden)= 0.98611E-01
rms(prec ) = 0.11192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.0046 2.0046 1.0650 1.0650 0.7600 0.7600 0.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20282.14410552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38279007
PAW double counting = 18985.37866532 -18841.00640582
entropy T*S EENTRO = 0.04525846
eigenvalues EBANDS = -2200.49121963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49160123 eV
energy without entropy = -383.53685969 energy(sigma->0) = -383.50668738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1846845E-01 (-0.1822177E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1538153 magnetization
Broyden mixing:
rms(total) = 0.67794E-01 rms(broyden)= 0.67470E-01
rms(prec ) = 0.80628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.1290 2.1290 1.0598 1.0598 0.8677 0.8677 0.4071 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20290.68611219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53732775
PAW double counting = 18975.31679501 -18830.92430583
entropy T*S EENTRO = 0.04677944
eigenvalues EBANDS = -2192.10703286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47313278 eV
energy without entropy = -383.51991222 energy(sigma->0) = -383.48872593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1144100E-01 (-0.5530850E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1514637 magnetization
Broyden mixing:
rms(total) = 0.29539E-01 rms(broyden)= 0.29287E-01
rms(prec ) = 0.40964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.6302 2.6302 1.1093 1.1093 0.9392 0.8988 0.8988 0.3873 0.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20300.82676740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70646220
PAW double counting = 18968.16344266 -18823.74989784
entropy T*S EENTRO = 0.04494451
eigenvalues EBANDS = -2182.14329180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46169178 eV
energy without entropy = -383.50663629 energy(sigma->0) = -383.47667328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2703923E-02 (-0.1270713E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1500047 magnetization
Broyden mixing:
rms(total) = 0.20779E-01 rms(broyden)= 0.20764E-01
rms(prec ) = 0.28042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.9244 2.6076 0.9315 0.9315 1.1519 1.1519 1.0731 0.7398 0.3889 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20319.65868368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97779484
PAW double counting = 18942.09064568 -18797.63917501
entropy T*S EENTRO = 0.04723442
eigenvalues EBANDS = -2163.62021999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45898785 eV
energy without entropy = -383.50622227 energy(sigma->0) = -383.47473266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5594231E-02 (-0.6244059E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1486203 magnetization
Broyden mixing:
rms(total) = 0.23522E-01 rms(broyden)= 0.23505E-01
rms(prec ) = 0.28592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
3.1704 2.5932 1.1871 1.1871 0.9688 0.9688 0.9839 0.7763 0.7763 0.3896
0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20327.53373299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06253835
PAW double counting = 18930.87955404 -18786.42274017
entropy T*S EENTRO = 0.05017085
eigenvalues EBANDS = -2155.84378806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46458209 eV
energy without entropy = -383.51475293 energy(sigma->0) = -383.48130570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7270658E-02 (-0.4542532E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1479780 magnetization
Broyden mixing:
rms(total) = 0.19782E-01 rms(broyden)= 0.19722E-01
rms(prec ) = 0.23679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
3.5185 2.5598 1.3580 1.1982 1.1982 1.0355 1.0355 0.8158 0.8158 0.7226
0.3902 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20333.66886134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09905800
PAW double counting = 18915.59860659 -18771.13563378
entropy T*S EENTRO = 0.05058540
eigenvalues EBANDS = -2149.75902350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47185274 eV
energy without entropy = -383.52243814 energy(sigma->0) = -383.48871454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8226124E-02 (-0.4679023E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1479422 magnetization
Broyden mixing:
rms(total) = 0.19490E-01 rms(broyden)= 0.19438E-01
rms(prec ) = 0.21747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
3.5493 2.5176 1.2677 1.2677 1.0259 1.0259 1.0145 0.8001 0.8001 0.7393
0.7393 0.3906 0.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20339.35486543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13969070
PAW double counting = 18910.18081951 -18765.71585103
entropy T*S EENTRO = 0.04958010
eigenvalues EBANDS = -2144.12286861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48007887 eV
energy without entropy = -383.52965897 energy(sigma->0) = -383.49660557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8511796E-04 (-0.1302308E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1484264 magnetization
Broyden mixing:
rms(total) = 0.94089E-02 rms(broyden)= 0.93852E-02
rms(prec ) = 0.12018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
3.7627 2.4291 1.7644 1.3386 1.0566 1.0566 1.0865 1.0865 0.8719 0.8719
0.3908 0.3908 0.5082 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20339.55932733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14159305
PAW double counting = 18911.43856466 -18766.97303384
entropy T*S EENTRO = 0.05024593
eigenvalues EBANDS = -2143.92162235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48016399 eV
energy without entropy = -383.53040992 energy(sigma->0) = -383.49691263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7946356E-02 (-0.8700086E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1478722 magnetization
Broyden mixing:
rms(total) = 0.90789E-02 rms(broyden)= 0.90736E-02
rms(prec ) = 0.10813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
5.0318 2.4813 2.4299 1.1334 1.1334 1.2725 1.0480 1.0480 0.8627 0.8627
0.8711 0.3906 0.3906 0.5418 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20343.42224504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16553182
PAW double counting = 18916.30396978 -18771.84058694
entropy T*S EENTRO = 0.04988055
eigenvalues EBANDS = -2140.08807640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48811034 eV
energy without entropy = -383.53799089 energy(sigma->0) = -383.50473719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7121069E-02 (-0.7948739E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1476649 magnetization
Broyden mixing:
rms(total) = 0.95286E-02 rms(broyden)= 0.95243E-02
rms(prec ) = 0.10635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
5.5604 2.5940 1.9699 1.9699 1.1084 1.1084 1.1030 1.1030 1.1384 0.9571
0.8471 0.8471 0.3906 0.3906 0.5303 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20347.18732193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17724079
PAW double counting = 18913.84025296 -18769.37465274
entropy T*S EENTRO = 0.04956662
eigenvalues EBANDS = -2136.34373301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49523141 eV
energy without entropy = -383.54479803 energy(sigma->0) = -383.51175362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6468067E-02 (-0.1500460E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1479774 magnetization
Broyden mixing:
rms(total) = 0.48085E-02 rms(broyden)= 0.47637E-02
rms(prec ) = 0.55626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
6.4070 2.8199 2.0926 2.0926 1.3369 1.1237 1.1237 1.0829 1.0829 0.9476
0.8419 0.8419 0.3906 0.3906 0.5257 0.5257 0.5589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20348.52880596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17064370
PAW double counting = 18914.65433388 -18770.18619094
entropy T*S EENTRO = 0.05043314
eigenvalues EBANDS = -2135.00552918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50169948 eV
energy without entropy = -383.55213262 energy(sigma->0) = -383.51851053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2889053E-02 (-0.2460861E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1477469 magnetization
Broyden mixing:
rms(total) = 0.42585E-02 rms(broyden)= 0.42526E-02
rms(prec ) = 0.46630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
6.5857 2.9271 2.2578 1.8951 1.4746 1.1470 1.1470 1.0758 1.0758 0.9697
0.8332 0.8332 0.6705 0.6705 0.3906 0.3906 0.5257 0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20349.30644510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17017004
PAW double counting = 18916.22132477 -18771.75350821
entropy T*S EENTRO = 0.05024771
eigenvalues EBANDS = -2134.22979363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50458853 eV
energy without entropy = -383.55483624 energy(sigma->0) = -383.52133777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1600748E-02 (-0.5927211E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1477455 magnetization
Broyden mixing:
rms(total) = 0.29679E-02 rms(broyden)= 0.29676E-02
rms(prec ) = 0.33218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
7.1282 3.3288 2.3598 1.8003 1.8003 1.2544 1.1962 1.1962 1.0668 1.0668
0.8562 0.8562 0.8485 0.7607 0.7607 0.3906 0.3906 0.5261 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20349.46628136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16735603
PAW double counting = 18917.01290788 -18772.54500732
entropy T*S EENTRO = 0.05021512
eigenvalues EBANDS = -2134.06879553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50618928 eV
energy without entropy = -383.55640440 energy(sigma->0) = -383.52292765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2105095E-02 (-0.1763337E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1477439 magnetization
Broyden mixing:
rms(total) = 0.15915E-02 rms(broyden)= 0.15789E-02
rms(prec ) = 0.18256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
7.5044 3.7685 2.2407 2.2407 1.4988 1.4988 1.0668 1.0668 1.1929 1.1929
1.0237 0.8487 0.8487 0.8131 0.7014 0.7014 0.3906 0.3906 0.5262 0.5262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20349.78268600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16357103
PAW double counting = 18917.77010983 -18773.30225298
entropy T*S EENTRO = 0.05002471
eigenvalues EBANDS = -2133.75047685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50829437 eV
energy without entropy = -383.55831909 energy(sigma->0) = -383.52496928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9366232E-03 (-0.4222300E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1477286 magnetization
Broyden mixing:
rms(total) = 0.17579E-02 rms(broyden)= 0.17573E-02
rms(prec ) = 0.19260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
7.6458 3.7377 2.2311 2.2311 1.4279 1.4279 1.3956 1.3956 1.0403 1.0403
0.9831 0.9831 0.9435 0.8312 0.8312 0.6939 0.6939 0.3906 0.3906 0.5266
0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20349.89155972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16205973
PAW double counting = 18918.36275390 -18773.89491418
entropy T*S EENTRO = 0.05008372
eigenvalues EBANDS = -2133.64107034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50923100 eV
energy without entropy = -383.55931472 energy(sigma->0) = -383.52592557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4106848E-03 (-0.1203959E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1476806 magnetization
Broyden mixing:
rms(total) = 0.81663E-03 rms(broyden)= 0.81500E-03
rms(prec ) = 0.93036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
7.9209 4.3892 2.3972 2.3972 1.6632 1.6632 1.3128 1.2904 1.2904 1.0546
1.0546 0.9071 0.9071 0.9070 0.8557 0.8557 0.7350 0.7350 0.3906 0.3906
0.5265 0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20349.95528047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16190384
PAW double counting = 18917.75286539 -18773.28513681
entropy T*S EENTRO = 0.05004981
eigenvalues EBANDS = -2133.57745933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50964168 eV
energy without entropy = -383.55969150 energy(sigma->0) = -383.52632495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5928774E-03 (-0.3231801E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1475838 magnetization
Broyden mixing:
rms(total) = 0.97307E-03 rms(broyden)= 0.96939E-03
rms(prec ) = 0.10622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
8.1621 4.8641 2.5022 2.5022 1.7239 1.7239 1.3555 1.3555 1.1801 1.1801
1.0150 1.0150 0.8667 0.8667 0.9238 0.9059 0.9059 0.7010 0.7010 0.3906
0.3906 0.5266 0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20350.01165387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16168635
PAW double counting = 18918.03644170 -18773.56904758
entropy T*S EENTRO = 0.05006737
eigenvalues EBANDS = -2133.52114442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51023456 eV
energy without entropy = -383.56030193 energy(sigma->0) = -383.52692368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1412949E-03 (-0.5773198E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1475896 magnetization
Broyden mixing:
rms(total) = 0.44569E-03 rms(broyden)= 0.44441E-03
rms(prec ) = 0.49531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
8.3057 5.0879 2.6600 2.6600 1.8792 1.8792 1.3744 1.3744 1.0356 1.0356
1.1342 1.1342 0.9824 0.9824 0.8672 0.8672 0.8344 0.8344 0.7148 0.7148
0.3906 0.3906 0.5265 0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20350.01961002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16105959
PAW double counting = 18918.01753313 -18773.55003056
entropy T*S EENTRO = 0.05002756
eigenvalues EBANDS = -2133.51277145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51037585 eV
energy without entropy = -383.56040341 energy(sigma->0) = -383.52705171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8950784E-04 (-0.5705216E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1476402 magnetization
Broyden mixing:
rms(total) = 0.39704E-03 rms(broyden)= 0.39576E-03
rms(prec ) = 0.43522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
8.4664 5.3726 2.8554 2.5421 1.8528 1.8528 1.2801 1.2801 1.3071 1.3071
1.0522 1.0522 1.0828 1.0828 0.8762 0.8762 0.9509 0.3906 0.3906 0.5266
0.5266 0.7803 0.7803 0.7072 0.7072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20350.01970210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16062562
PAW double counting = 18917.89125168 -18773.42357430
entropy T*S EENTRO = 0.05001926
eigenvalues EBANDS = -2133.51250141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51046536 eV
energy without entropy = -383.56048463 energy(sigma->0) = -383.52713845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4694652E-04 (-0.1612267E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1476270 magnetization
Broyden mixing:
rms(total) = 0.16240E-03 rms(broyden)= 0.16159E-03
rms(prec ) = 0.19295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6199
8.6316 5.6142 3.0741 2.5788 1.8190 1.8190 1.3714 1.3714 1.5456 1.5456
1.0494 1.0494 1.0712 1.0712 0.3906 0.3906 0.5265 0.5265 0.8624 0.8624
0.9404 0.9404 0.8223 0.8223 0.7113 0.7113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20350.03420004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16087607
PAW double counting = 18917.90024915 -18773.43269924
entropy T*S EENTRO = 0.05004256
eigenvalues EBANDS = -2133.49819669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51051231 eV
energy without entropy = -383.56055487 energy(sigma->0) = -383.52719316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5437432E-04 (-0.1837625E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1476171 magnetization
Broyden mixing:
rms(total) = 0.19801E-03 rms(broyden)= 0.19789E-03
rms(prec ) = 0.21908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
8.6053 6.1259 3.2399 2.6077 2.0375 1.9249 1.9249 1.1907 1.1907 1.3292
1.3292 1.0553 1.0553 1.1180 1.1180 0.8774 0.8774 0.3906 0.3906 0.5265
0.5265 0.9071 0.9071 0.7943 0.7943 0.7058 0.7058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20350.03837805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16074748
PAW double counting = 18917.79152235 -18773.32393934
entropy T*S EENTRO = 0.05003980
eigenvalues EBANDS = -2133.49397481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51056668 eV
energy without entropy = -383.56060649 energy(sigma->0) = -383.52724662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2893673E-04 (-0.9480057E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1476287 magnetization
Broyden mixing:
rms(total) = 0.13947E-03 rms(broyden)= 0.13870E-03
rms(prec ) = 0.15186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
8.6989 6.3676 3.7489 2.4229 2.4229 1.7515 1.7515 1.5610 1.5610 1.2818
1.2818 1.0442 1.0442 1.1345 1.1345 0.3906 0.3906 0.5265 0.5265 0.8648
0.8648 0.9409 0.9409 0.9104 0.7928 0.7928 0.7098 0.7098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20350.03887498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16062254
PAW double counting = 18917.83196346 -18773.36432171
entropy T*S EENTRO = 0.05003739
eigenvalues EBANDS = -2133.49343821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51059562 eV
energy without entropy = -383.56063301 energy(sigma->0) = -383.52727475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1218423E-04 (-0.9354926E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1476411 magnetization
Broyden mixing:
rms(total) = 0.20288E-03 rms(broyden)= 0.20276E-03
rms(prec ) = 0.21597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
8.7783 6.5951 4.0501 2.5541 2.3783 2.0504 2.0504 1.4101 1.4101 1.2350
1.2350 1.0349 1.0349 1.1379 1.1379 0.9865 0.9865 0.3906 0.3906 0.5265
0.5265 0.8764 0.8764 0.8696 0.8696 0.8029 0.8029 0.7074 0.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20350.04451150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16069443
PAW double counting = 18917.81673226 -18773.34909191
entropy T*S EENTRO = 0.05003732
eigenvalues EBANDS = -2133.48788431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51060780 eV
energy without entropy = -383.56064513 energy(sigma->0) = -383.52728691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6310211E-05 (-0.2749289E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1476411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.10171030
-Hartree energ DENC = -20350.04687534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16068012
PAW double counting = 18917.77395770 -18773.30631690
entropy T*S EENTRO = 0.05004023
eigenvalues EBANDS = -2133.48551580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51061411 eV
energy without entropy = -383.56065434 energy(sigma->0) = -383.52729419
--------------------------------------------------------------------------------------------------------
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 -57.5903 2 -57.4302 3 -57.9698 4 -57.6522 5 -57.5665
6 -58.0260 7 -93.0738 8 -93.5272 9 -93.0571 10 -92.7911
11 -92.7788 12 -93.1754 13 -93.5792 14 -93.1361 15 -92.8294
16 -92.7940 17 -79.3744 18 -79.7159 19 -80.4342 20 -80.2504
21 -79.5009 22 -79.8114 23 -80.5002 24 -80.3020 25 -71.9803
26 -72.2319 27 -72.2519 28 -71.9437 29 -72.1569 30 -72.3360
31 -41.7063 32 -41.6120 33 -43.4163 34 -41.2252 35 -41.1789
36 -41.2863 37 -41.7673 38 -41.8015 39 -41.7375 40 -44.7584
41 -44.6937 42 -39.7610 43 -39.7351 44 -39.6982 45 -39.7672
46 -39.7252 47 -39.8095 48 -42.9233 49 -42.9435 50 -42.9173
51 -42.9612 52 -41.7666 53 -41.6820 54 -43.5339 55 -41.3800
56 -41.3147 57 -41.4558 58 -41.8225 59 -41.8513 60 -41.7988
61 -44.8239 62 -44.7417 63 -39.9187 64 -39.8437 65 -39.8480
66 -39.8350 67 -39.7395 68 -39.8005 69 -42.9163 70 -42.9183
71 -43.0378 72 -43.0601
E-fermi : -5.1882 XC(G=0): -1.0363 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0637 2.00000
2 -25.0107 2.00000
3 -24.5177 2.00000
4 -24.4550 2.00000
5 -24.1559 2.00000
6 -24.0665 2.00000
7 -23.6461 2.00000
8 -23.5343 2.00000
9 -20.5226 2.00000
10 -20.5090 2.00000
11 -20.3359 2.00000
12 -20.3221 2.00000
13 -19.5568 2.00000
14 -19.5372 2.00000
15 -17.2980 2.00000
16 -17.2316 2.00000
17 -16.8039 2.00000
18 -16.7040 2.00000
19 -16.3975 2.00000
20 -16.2801 2.00000
21 -13.7137 2.00000
22 -13.5966 2.00000
23 -13.3719 2.00000
24 -13.2322 2.00000
25 -12.8086 2.00000
26 -12.7678 2.00000
27 -12.5651 2.00000
28 -12.5147 2.00000
29 -12.2652 2.00000
30 -12.1373 2.00000
31 -11.7035 2.00000
32 -11.6250 2.00000
33 -11.4475 2.00000
34 -11.3603 2.00000
35 -11.3165 2.00000
36 -11.3120 2.00000
37 -10.5635 2.00000
38 -10.5182 2.00000
39 -10.2467 2.00000
40 -10.1778 2.00000
41 -10.0114 2.00000
42 -9.9268 2.00000
43 -9.8550 2.00000
44 -9.7863 2.00000
45 -9.6607 2.00000
46 -9.6335 2.00000
47 -9.5566 2.00000
48 -9.4921 2.00000
49 -9.4553 2.00000
50 -9.3898 2.00000
51 -9.2756 2.00000
52 -9.1755 2.00000
53 -9.1595 2.00000
54 -9.1009 2.00000
55 -9.0855 2.00000
56 -8.9486 2.00000
57 -8.8033 2.00000
58 -8.7224 2.00000
59 -8.6463 2.00000
60 -8.6346 2.00000
61 -8.4751 2.00000
62 -8.4462 2.00000
63 -8.2258 2.00000
64 -8.1920 2.00000
65 -8.1072 2.00000
66 -8.0755 2.00000
67 -7.9303 2.00000
68 -7.9279 2.00000
69 -7.8620 2.00000
70 -7.7941 2.00000
71 -7.5322 2.00000
72 -7.4699 2.00000
73 -7.4303 2.00000
74 -7.3548 2.00000
75 -7.1970 2.00000
76 -7.1051 2.00000
77 -7.0739 2.00000
78 -7.0472 2.00000
79 -6.8765 2.00000
80 -6.8585 2.00000
81 -6.7681 2.00000
82 -6.7346 2.00000
83 -6.7082 2.00000
84 -6.5700 2.00000
85 -6.0981 2.00000
86 -6.0450 2.00000
87 -5.9581 2.00000
88 -5.8979 2.00001
89 -5.3979 2.05891
90 -5.3952 2.05678
91 -5.3471 1.97708
92 -5.3247 1.90723
93 -0.8349 -0.00000
94 -0.7669 -0.00000
95 -0.3722 -0.00000
96 -0.3358 -0.00000
97 -0.2048 -0.00000
98 -0.1088 -0.00000
99 -0.0583 -0.00000
100 -0.0372 -0.00000
101 0.1422 0.00000
102 0.2416 0.00000
103 0.2852 0.00000
104 0.3372 0.00000
105 0.3764 0.00000
106 0.4074 0.00000
107 0.5154 0.00000
108 0.5241 0.00000
109 0.5462 0.00000
110 0.6041 0.00000
111 0.6391 0.00000
112 0.6630 0.00000
113 0.6748 0.00000
114 0.6999 0.00000
115 0.7514 0.00000
116 0.7669 0.00000
117 0.8005 0.00000
118 0.8181 0.00000
119 0.8321 0.00000
120 0.8483 0.00000
121 0.9067 0.00000
122 0.9209 0.00000
123 0.9236 0.00000
124 1.0389 0.00000
125 1.0518 0.00000
126 1.0822 0.00000
127 1.0985 0.00000
128 1.1118 0.00000
129 1.1478 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.102 0.203 -0.036 0.015 0.032 -0.006
-3.069 1.328 -0.077 -0.160 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 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 5045.11467 3706.25671 5241.71744 607.24562 -453.95543 1367.51065
Hartree 7036.32240 5836.37006 7477.36380 508.34740 -381.11591 1322.05975
E(xc) -723.80936 -724.04859 -723.85889 0.27908 -0.29747 -0.09977
Local -14073.18688-11531.70379-14686.10128 -1107.56953 813.40779 -2691.41373
n-local -65.29816 -62.99256 -64.63890 -0.00455 -0.28564 -1.25900
augment 10.96646 10.21006 10.07170 -0.36745 1.46573 -0.05777
Kinetic 2745.94459 2742.06316 2721.43804 -7.74661 20.71254 3.28757
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1835361 -11.0822110 -11.2453314 0.1839587 -0.0683883 0.0276862
in kB -1.9908898 -1.9728519 -2.0018906 0.0327483 -0.0121745 0.0049287
external PRESSURE = -1.9885441 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.308E+02 -.107E+03 -.938E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 0.422E-04 0.528E-05 0.154E-03
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.304E+00 -.302E+01 -.266E+00 0.133E-03 -.970E-04 0.165E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.245E+00 -.829E-04 -.361E-04 -.736E-05
-.125E+03 -.285E+02 -.105E+03 0.123E+03 0.286E+02 0.102E+03 0.266E+01 -.176E+00 0.259E+01 -.197E-04 0.129E-03 0.800E-04
0.832E+02 -.549E+02 -.882E+02 -.804E+02 0.543E+02 0.869E+02 -.283E+01 0.592E+00 0.127E+01 -.402E-03 0.236E-03 -.513E-05
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.619E+02 -.221E+01 0.166E+01 0.126E+01 -.131E-03 0.793E-05 0.979E-04
0.801E+02 0.548E+02 -.138E+01 -.822E+02 -.566E+02 -.201E+00 0.217E+01 0.182E+01 0.159E+01 -.118E-04 -.112E-03 -.881E-04
0.114E+03 0.230E+02 -.220E+02 -.114E+03 -.259E+02 0.236E+02 0.145E+00 0.287E+01 -.162E+01 -.162E-03 0.130E-03 0.934E-04
-.292E+02 -.159E+03 0.263E+02 0.308E+02 0.162E+03 -.275E+02 -.163E+01 -.245E+01 0.119E+01 0.862E-03 -.931E-04 0.113E-03
-.564E+02 0.944E+02 0.743E+02 0.580E+02 -.954E+02 -.752E+02 -.163E+01 0.964E+00 0.883E+00 -.283E-03 0.488E-03 0.107E-03
0.116E+02 0.162E+03 -.747E+02 -.118E+02 -.164E+03 0.761E+02 0.184E+00 0.217E+01 -.139E+01 0.299E-03 0.250E-03 -.438E-03
-.275E+02 -.487E+02 -.469E+02 0.257E+02 0.515E+02 0.473E+02 0.175E+01 -.276E+01 -.375E+00 -.255E-03 0.562E-03 -.124E-03
-.389E+02 -.874E+02 -.564E+02 0.368E+02 0.870E+02 0.591E+02 0.206E+01 0.396E+00 -.262E+01 0.774E-04 0.106E-03 0.296E-04
-.204E+03 0.101E+03 0.503E+02 0.206E+03 -.103E+03 -.517E+02 -.196E+01 0.222E+01 0.148E+01 0.653E-03 0.141E-03 -.130E-03
0.577E+02 0.974E+02 0.869E+02 -.595E+02 -.978E+02 -.885E+02 0.181E+01 0.368E+00 0.160E+01 -.859E-03 0.341E-03 -.194E-03
0.804E+02 0.108E+03 -.989E+02 -.818E+02 -.108E+03 0.101E+03 0.141E+01 0.198E+00 -.191E+01 -.954E-04 0.113E-03 0.102E-02
-.912E+02 -.655E+02 0.260E+03 0.127E+03 0.630E+02 -.270E+03 -.361E+02 0.252E+01 0.104E+02 0.189E-03 -.904E-05 -.199E-04
0.691E+02 -.557E+02 -.104E+03 -.760E+02 0.528E+02 0.121E+03 0.693E+01 0.288E+01 -.177E+02 0.670E-03 -.699E-05 -.787E-05
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.877E+01 -.169E+01 0.238E-04 0.394E-04 -.205E-03
0.229E+03 -.228E+03 -.516E+02 -.213E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.864E+01 -.202E-04 0.225E-03 0.986E-04
-.249E+02 0.248E+02 0.290E+03 0.972E+01 -.536E+02 -.309E+03 0.152E+02 0.288E+02 0.187E+02 -.205E-03 0.329E-03 -.281E-03
-.197E+03 0.456E+02 -.833E+02 0.202E+03 -.438E+02 0.980E+02 -.530E+01 -.177E+01 -.147E+02 0.125E-03 0.554E-03 -.975E-04
-.810E+02 -.117E+03 0.249E+03 0.703E+02 0.844E+02 -.255E+03 0.108E+02 0.327E+02 0.557E+01 -.467E-04 0.184E-04 -.241E-03
-.305E+03 -.170E+03 -.280E+02 0.332E+03 0.157E+03 0.467E+01 -.264E+02 0.139E+02 0.233E+02 0.992E-04 -.505E-04 -.560E-04
-.143E+02 0.490E+02 -.572E+01 0.142E+02 -.506E+02 0.607E+01 0.117E+00 0.166E+01 -.341E+00 0.585E-03 0.287E-03 -.147E-03
0.924E+02 0.407E+02 -.201E+03 -.912E+02 -.560E+02 0.204E+03 -.114E+01 0.152E+02 -.308E+01 0.183E-03 0.218E-03 -.229E-03
-.462E+01 -.121E+03 0.630E+02 -.907E+01 0.121E+03 -.676E+02 0.137E+02 -.198E+00 0.464E+01 -.787E-03 0.539E-04 -.192E-03
-.321E+02 0.126E+03 0.111E+00 0.310E+02 -.126E+03 0.294E+00 0.108E+01 0.651E+00 -.428E+00 -.199E-03 0.287E-03 0.206E-03
-.627E+02 0.772E+02 -.209E+03 0.493E+02 -.825E+02 0.215E+03 0.133E+02 0.529E+01 -.604E+01 0.320E-04 0.103E-03 0.555E-03
-.696E+02 0.181E+03 0.991E+02 0.557E+02 -.182E+03 -.105E+03 0.139E+02 0.120E+01 0.593E+01 0.174E-03 -.740E-04 0.248E-04
0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.265E-05 -.713E-05 0.566E-04
0.831E+01 -.737E+02 -.428E+02 -.718E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.115E-04 0.288E-04 0.411E-04
0.447E+02 -.461E+02 0.773E+02 -.508E+02 0.495E+02 -.812E+02 0.615E+01 -.333E+01 0.394E+01 -.927E-05 0.219E-04 -.451E-04
0.256E+02 0.630E+02 -.495E+02 -.263E+02 -.653E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 0.324E-04 -.218E-04 0.228E-04
-.372E+02 0.597E+02 0.337E+02 0.418E+02 -.616E+02 -.357E+02 -.465E+01 0.189E+01 0.197E+01 0.556E-04 -.191E-04 0.317E-05
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.198E-04 -.271E-04 -.121E-04
0.710E+02 0.144E+02 0.468E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 0.193E-04 -.509E-05 0.166E-04
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.607E-05 0.112E-04 -.120E-04
0.217E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.183E-04 0.112E-04 0.207E-05
0.635E+02 -.602E+02 0.933E+02 -.680E+02 0.642E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 -.150E-04 0.163E-04 -.446E-04
0.112E+03 0.331E+00 -.450E+02 -.120E+03 -.221E+01 0.484E+02 0.736E+01 0.187E+01 -.337E+01 0.152E-03 0.570E-04 -.463E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.351E+02 -.511E+02 -.102E+01 -.863E+00 0.286E+01 0.989E-04 -.344E-04 0.807E-04
0.697E+01 -.625E+02 -.270E+02 -.703E+01 0.650E+02 0.289E+02 0.613E-01 -.245E+01 -.190E+01 0.980E-04 -.520E-04 -.151E-04
-.154E+02 0.410E+02 -.854E+01 0.168E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.156E-03 0.139E-03 -.656E-04
-.810E+01 0.226E+02 0.556E+02 0.821E+01 -.233E+02 -.586E+02 -.117E+00 0.728E+00 0.299E+01 -.440E-04 0.949E-04 0.131E-03
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.269E+00 0.194E+01 0.205E+01 0.125E+01 0.552E-04 0.334E-04 -.333E-04
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 -.648E-05 0.671E-04 -.856E-04
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.214E+02 0.249E+02 0.674E+01 -.224E+01 0.112E+01 -.361E-04 0.436E-04 -.267E-04
-.193E+02 -.432E+02 -.783E+02 0.227E+02 0.474E+02 0.830E+02 -.338E+01 -.420E+01 -.474E+01 0.565E-04 0.699E-04 0.453E-05
-.435E+02 -.386E+02 0.679E+02 0.483E+02 0.408E+02 -.728E+02 -.479E+01 -.216E+01 0.493E+01 -.259E-03 -.819E-04 0.163E-03
-.334E+01 -.539E+02 -.596E+02 0.449E+01 0.570E+02 0.659E+02 -.116E+01 -.319E+01 -.633E+01 -.131E-03 -.127E-03 -.243E-03
-.198E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.909E+02 0.550E+00 -.104E+00 -.523E+01 -.156E-04 0.307E-04 0.414E-04
-.931E+02 0.163E+02 -.781E+01 0.980E+02 -.181E+02 0.697E+01 -.489E+01 0.182E+01 0.844E+00 0.199E-04 0.278E-04 0.347E-05
-.355E+02 -.624E+02 0.742E+02 0.385E+02 0.692E+02 -.771E+02 -.297E+01 -.687E+01 0.288E+01 -.196E-04 0.385E-04 -.445E-04
0.154E+02 -.366E+01 -.806E+02 -.154E+02 0.266E+01 0.859E+02 0.246E-01 0.100E+01 -.529E+01 -.767E-04 0.494E-04 0.572E-04
0.442E+02 0.251E+02 0.647E+01 -.474E+02 -.287E+02 -.880E+01 0.326E+01 0.364E+01 0.234E+01 -.171E-03 0.401E-04 -.588E-04
0.414E+02 -.642E+02 -.981E+01 -.435E+02 0.690E+02 0.904E+01 0.213E+01 -.481E+01 0.775E+00 -.982E-04 0.346E-04 -.119E-04
0.113E+02 -.818E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 -.218E-04 -.653E-04 0.355E-04
0.447E+01 -.351E+02 -.734E+02 -.424E+01 0.357E+02 0.788E+02 -.231E+00 -.556E+00 -.533E+01 -.277E-04 -.118E-04 -.377E-05
0.623E+02 -.143E+02 -.407E+00 -.670E+02 0.120E+02 -.695E+00 0.474E+01 0.232E+01 0.111E+01 -.611E-05 0.377E-05 0.224E-04
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 -.848E-05 -.169E-04 -.270E-04
-.369E+02 -.902E+02 -.710E+02 0.372E+02 0.962E+02 0.767E+02 -.338E+00 -.605E+01 -.568E+01 -.318E-05 -.130E-03 -.935E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.727E+00 0.157E+00 0.298E+01 0.954E-04 0.826E-04 -.782E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 0.123E-03 0.133E-04 0.473E-04
0.379E+02 0.430E+02 -.426E+00 -.405E+02 -.443E+02 0.141E+01 0.263E+01 0.134E+01 -.983E+00 -.207E-03 -.293E-05 0.160E-04
0.762E+01 0.899E+00 0.518E+02 -.816E+01 0.889E+00 -.543E+02 0.540E+00 -.179E+01 0.249E+01 -.129E-03 0.124E-03 -.970E-04
0.385E+02 -.321E+01 -.269E+02 -.408E+02 0.522E+01 0.271E+02 0.231E+01 -.201E+01 -.196E+00 -.110E-03 0.691E-04 0.768E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.393E+00 -.594E-04 -.265E-04 0.943E-04
-.277E+02 -.581E+02 -.548E+02 0.290E+02 0.649E+02 0.565E+02 -.133E+01 -.687E+01 -.167E+01 -.614E-04 -.264E-03 0.718E-05
-.752E+02 0.571E+02 -.446E+02 0.809E+02 -.613E+02 0.461E+02 -.567E+01 0.415E+01 -.147E+01 -.231E-03 0.193E-03 0.360E-05
-.698E+02 0.115E+02 0.646E+02 0.750E+02 -.995E+01 -.694E+02 -.515E+01 -.153E+01 0.477E+01 0.356E-03 0.101E-03 -.303E-03
-.347E+02 0.829E+02 -.331E+02 0.367E+02 -.883E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.140E-03 -.351E-03 0.279E-03
-----------------------------------------------------------------------------------------------
0.393E+02 -.585E+02 -.318E+02 0.206E-12 0.426E-13 -.334E-12 -.393E+02 0.585E+02 0.319E+02 0.178E-05 0.430E-02 -.745E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15268 10.57404 4.64777 -0.005282 0.006003 -0.005045
7.71160 7.97098 3.91488 0.005988 0.002689 0.001271
3.80569 9.14977 3.16644 -0.000958 -0.002687 0.000893
19.65310 12.74184 7.54252 -0.003806 0.003639 0.005487
16.75537 11.58807 7.55994 0.005188 0.010689 -0.000324
18.15493 15.48423 7.54063 -0.001716 -0.003625 0.004326
7.77055 9.83471 4.02025 0.001011 0.006191 0.006142
4.75142 10.74442 3.43309 -0.003552 -0.001510 -0.002644
10.51458 10.81870 5.16105 0.000797 -0.000247 0.003251
13.18999 9.52940 5.17269 -0.002860 -0.011179 -0.003230
10.94557 8.47631 7.02770 0.002928 0.002023 -0.002347
18.46841 11.46522 6.82397 -0.002907 -0.001352 0.003437
19.58253 14.47513 6.87028 -0.012802 -0.010680 -0.009188
19.37747 8.41303 6.76954 0.008057 0.004893 0.009871
17.43125 6.38493 5.71354 -0.000126 0.011120 0.005978
17.27805 7.30306 8.63800 0.012619 0.004549 0.031302
8.14948 10.49853 2.55387 -0.005286 -0.013597 0.004254
8.96982 10.23987 5.08522 0.005791 -0.002813 -0.007163
5.48655 11.26016 2.01852 -0.000018 -0.008857 0.004942
3.69122 11.96767 3.83589 0.008788 0.000445 0.002908
18.39999 11.63082 5.17927 -0.003808 0.015543 -0.002831
19.05914 9.97031 7.18789 0.008910 -0.001931 -0.000799
19.45242 14.26009 5.21276 0.002897 0.002117 0.003305
21.01097 15.30207 7.10478 0.004303 0.015065 0.002053
11.55696 9.56017 5.78541 0.000603 0.005969 0.001165
10.07179 9.23283 8.30871 -0.010471 -0.008769 -0.007424
13.84912 11.12353 5.26531 -0.004022 0.001043 0.017216
18.01771 7.36931 7.04183 0.002664 -0.006226 -0.023420
18.33403 7.67849 9.94326 -0.014327 -0.017078 -0.016214
18.48214 5.13113 5.15480 0.005481 0.004534 -0.020179
5.80434 10.00207 5.52509 0.000021 -0.001678 -0.002883
6.38742 11.59069 5.01059 0.005575 0.003519 -0.004797
7.38246 10.89864 2.09264 0.001348 0.003210 -0.006929
7.55712 7.51181 4.90293 -0.001143 -0.004757 -0.004661
8.66355 7.59094 3.51302 -0.007742 -0.002214 0.006871
6.90858 7.62878 3.24433 -0.002111 0.001329 0.001716
3.01015 9.27322 2.41571 -0.001790 0.004007 -0.002771
3.33974 8.79460 4.09913 -0.003008 0.001755 0.000632
4.47809 8.35382 2.81209 -0.001196 -0.000591 0.000195
4.93237 11.72244 1.37021 -0.008382 0.004264 -0.003240
2.84009 11.72016 4.22729 -0.007256 -0.004804 0.006007
11.00618 11.21787 3.81242 0.000343 0.002285 0.006119
10.48043 11.99553 6.07708 0.001385 0.000289 -0.000429
13.91036 8.48102 5.96206 -0.003799 0.002126 -0.007174
13.25316 9.18298 3.72101 -0.001200 -0.003790 -0.000822
10.00070 7.49298 6.42362 0.006767 0.005176 0.000672
12.12918 7.79154 7.61718 0.005496 -0.003587 -0.000547
9.12299 9.56218 8.14462 0.003231 -0.002496 -0.000201
10.55212 9.84018 8.96885 -0.003233 0.006906 0.002943
14.53497 11.42247 4.57537 0.005226 0.000706 -0.000162
14.02388 11.56689 6.16490 -0.006529 -0.006580 -0.029994
19.52901 12.77300 8.63900 0.004353 -0.001215 -0.007891
20.67488 12.36601 7.35593 0.007175 0.005804 -0.001891
18.76940 12.47840 4.85192 -0.006234 -0.012649 0.004292
16.76058 11.38896 8.64150 -0.005243 0.002213 0.022301
16.09341 10.84935 7.08285 0.012396 -0.005158 0.007976
16.32265 12.58773 7.39704 0.002255 -0.007705 0.004230
18.13239 16.49266 7.09990 -0.000889 0.005874 -0.003614
18.21671 15.59447 8.63464 -0.001849 0.003368 0.004403
17.19289 15.00066 7.31256 0.005360 0.005509 0.002394
19.69409 15.00786 4.64360 0.001232 -0.002355 -0.000819
21.02131 16.00307 7.77414 0.000410 -0.002425 -0.005209
19.72409 8.31174 5.31848 -0.001724 0.000625 -0.000109
20.55319 8.00531 7.59147 0.001276 0.001055 0.001740
16.17795 5.74471 6.20688 0.004268 0.006517 -0.003388
17.18620 7.24224 4.51993 0.001075 -0.000432 0.001334
16.16218 8.29103 8.73172 -0.002988 -0.005775 0.001341
16.76145 5.91494 8.81451 0.004559 -0.007842 -0.002065
18.53133 8.65012 10.16745 0.002005 0.011361 -0.000959
19.14441 7.09605 10.13958 0.002910 0.003558 0.003262
19.22094 5.35232 4.49082 -0.013123 -0.001633 0.002885
18.76887 4.37583 5.77320 -0.003313 -0.009729 0.002247
-----------------------------------------------------------------------------------
total drift: -0.016395 -0.014146 0.027450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5106141146 eV
energy without entropy= -383.5606543428 energy(sigma->0) = -383.52729419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 722.345
User time (sec): 640.602
System time (sec): 81.743
Elapsed time (sec): 724.600
Maximum memory used (kb): 1304804.
Average memory used (kb): N/A
Minor page faults: 388529
Major page faults: 0
Voluntary context switches: 13086