iterations/neb0_image05_iter36_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:39:19
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 0.215 0.527 0.324- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.266 0.396 0.277- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.137 0.455 0.226- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.642 0.487- 53 1.09 52 1.11 12 1.81 13 1.85
5 0.564 0.586 0.519- 55 1.10 57 1.15 56 1.18 12 1.83
6 0.596 0.776 0.487- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.268 0.489 0.284- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.168 0.535 0.244- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.359 0.540 0.360- 42 1.47 43 1.48 18 1.65 25 1.74
10 0.442 0.470 0.344- 45 1.47 44 1.54 25 1.73 27 1.86
11 0.374 0.421 0.486- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.613 0.579 0.449- 22 1.64 21 1.70 4 1.81 5 1.83
13 0.644 0.727 0.441- 24 1.67 23 1.68 4 1.85 6 1.88
14 0.637 0.422 0.437- 64 1.49 63 1.51 22 1.64 28 1.74
15 0.572 0.321 0.367- 65 1.49 66 1.50 30 1.72 28 1.73
16 0.565 0.367 0.559- 67 1.48 68 1.50 28 1.76 29 1.77
17 0.281 0.519 0.184- 33 0.98 7 1.66
18 0.308 0.512 0.355- 9 1.65 7 1.65
19 0.192 0.562 0.150- 40 0.98 8 1.67
20 0.133 0.594 0.274- 41 0.97 8 1.66
21 0.598 0.586 0.340- 54 1.00 12 1.70
22 0.629 0.501 0.464- 14 1.64 12 1.64
23 0.639 0.715 0.331- 61 0.97 13 1.68
24 0.692 0.770 0.456- 62 0.96 13 1.67
25 0.392 0.474 0.400- 10 1.73 9 1.74 11 1.75
26 0.345 0.459 0.571- 48 1.01 49 1.02 11 1.73
27 0.447 0.561 0.325- 51 1.04 50 1.25 10 1.86
28 0.591 0.370 0.453- 15 1.73 14 1.74 16 1.76
29 0.603 0.386 0.645- 70 0.98 69 1.00 16 1.77
30 0.605 0.258 0.325- 71 1.02 72 1.04 15 1.72
31 0.203 0.499 0.383- 1 1.10
32 0.223 0.578 0.348- 1 1.10
33 0.256 0.543 0.154- 17 0.98
34 0.261 0.372 0.342- 2 1.10
35 0.298 0.377 0.251- 2 1.10
36 0.240 0.380 0.232- 2 1.10
37 0.110 0.463 0.176- 3 1.10
38 0.121 0.438 0.289- 3 1.10
39 0.159 0.415 0.203- 3 1.10
40 0.173 0.585 0.107- 19 0.98
41 0.104 0.582 0.299- 20 0.97
42 0.376 0.559 0.271- 9 1.47
43 0.359 0.598 0.421- 9 1.48
44 0.473 0.430 0.406- 10 1.54
45 0.449 0.445 0.253- 10 1.47
46 0.343 0.372 0.444- 11 1.49
47 0.414 0.388 0.522- 11 1.49
48 0.313 0.476 0.558- 26 1.01
49 0.360 0.491 0.613- 26 1.02
50 0.489 0.562 0.313- 27 1.25
51 0.446 0.581 0.389- 27 1.04
52 0.644 0.641 0.559- 4 1.11
53 0.686 0.625 0.475- 4 1.09
54 0.614 0.624 0.310- 21 1.00
55 0.560 0.581 0.592- 5 1.10
56 0.555 0.533 0.489- 5 1.18
57 0.540 0.626 0.489- 5 1.15
58 0.595 0.827 0.457- 6 1.10
59 0.598 0.782 0.560- 6 1.10
60 0.564 0.753 0.472- 6 1.10
61 0.647 0.752 0.292- 23 0.97
62 0.692 0.803 0.502- 24 0.96
63 0.648 0.418 0.339- 14 1.51
64 0.676 0.403 0.492- 14 1.49
65 0.530 0.290 0.399- 15 1.49
66 0.563 0.364 0.287- 15 1.50
67 0.529 0.416 0.571- 16 1.48
68 0.550 0.296 0.573- 16 1.50
69 0.607 0.434 0.662- 29 1.00
70 0.628 0.357 0.661- 29 0.98
71 0.630 0.269 0.282- 30 1.02
72 0.615 0.219 0.367- 30 1.04
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.214824770 0.527302060 0.324241100
0.266476280 0.396342670 0.277201020
0.136581920 0.455276030 0.226476860
0.651619070 0.641775380 0.486739330
0.563534840 0.585763000 0.518822610
0.595957120 0.776487250 0.487186160
0.268356220 0.489478420 0.283702890
0.168260680 0.534795490 0.243624590
0.359353090 0.539754900 0.360040730
0.442074870 0.470074880 0.344308280
0.373748480 0.421246790 0.485576100
0.613072150 0.578610790 0.448521870
0.644281800 0.727156340 0.441215620
0.636943660 0.422482710 0.437210480
0.572118220 0.320762210 0.366540770
0.565303190 0.366651620 0.558699600
0.280612640 0.519138730 0.183569800
0.307778470 0.511538940 0.354515710
0.192056580 0.562319800 0.149912870
0.132801020 0.594378130 0.273711320
0.598177720 0.586123450 0.339738940
0.628834560 0.500792870 0.464007790
0.639087430 0.714939560 0.331146700
0.691536570 0.769586670 0.456349380
0.391892140 0.474435790 0.400444600
0.344506730 0.459188650 0.570741570
0.447454410 0.561375350 0.324911720
0.591296160 0.370164900 0.453464400
0.603093970 0.385913080 0.645406130
0.605021060 0.257672300 0.325218620
0.203288170 0.498620780 0.382624770
0.223245530 0.578076450 0.347801660
0.256426020 0.542951530 0.153638460
0.261127580 0.372365810 0.342110730
0.298038220 0.376545890 0.250771470
0.239657420 0.379975020 0.232221530
0.110111650 0.462575960 0.176494460
0.120787420 0.438437010 0.289008310
0.158505390 0.414811630 0.203025270
0.172866090 0.585137910 0.106900740
0.104175270 0.581938620 0.299053400
0.375621610 0.559258560 0.271197960
0.358984630 0.597813510 0.421408840
0.473249830 0.430117900 0.406403580
0.448648760 0.444671390 0.253122830
0.342671070 0.371795610 0.444390620
0.414122140 0.387580380 0.522285020
0.313396090 0.476366620 0.558273360
0.360481550 0.491099720 0.613345660
0.488814770 0.562007300 0.313148750
0.446243300 0.581358500 0.388878390
0.643608520 0.640894230 0.558714780
0.685826840 0.625177420 0.475352420
0.614108500 0.623774680 0.309538000
0.560229170 0.581252770 0.591851140
0.555374520 0.532553070 0.488929960
0.540420050 0.626207000 0.489320610
0.594886140 0.826827070 0.457244160
0.597826820 0.782255660 0.560229820
0.563715950 0.752705820 0.472223460
0.647052920 0.751746900 0.292341170
0.691582790 0.802930160 0.502188160
0.647889000 0.418027840 0.338941060
0.676249120 0.402837900 0.491580340
0.529855710 0.289955640 0.399147590
0.563349120 0.364307460 0.286806570
0.528532660 0.415503820 0.570786110
0.549571670 0.296209090 0.572553050
0.607272140 0.433817020 0.662374960
0.628276170 0.357006360 0.661163110
0.630143760 0.269317960 0.282495150
0.614787910 0.218960200 0.366673370
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)
0.21482477 0.52730206 0.32424110
0.26647628 0.39634267 0.27720102
0.13658192 0.45527603 0.22647686
0.65161907 0.64177538 0.48673933
0.56353484 0.58576300 0.51882261
0.59595712 0.77648725 0.48718616
0.26835622 0.48947842 0.28370289
0.16826068 0.53479549 0.24362459
0.35935309 0.53975490 0.36004073
0.44207487 0.47007488 0.34430828
0.37374848 0.42124679 0.48557610
0.61307215 0.57861079 0.44852187
0.64428180 0.72715634 0.44121562
0.63694366 0.42248271 0.43721048
0.57211822 0.32076221 0.36654077
0.56530319 0.36665162 0.55869960
0.28061264 0.51913873 0.18356980
0.30777847 0.51153894 0.35451571
0.19205658 0.56231980 0.14991287
0.13280102 0.59437813 0.27371132
0.59817772 0.58612345 0.33973894
0.62883456 0.50079287 0.46400779
0.63908743 0.71493956 0.33114670
0.69153657 0.76958667 0.45634938
0.39189214 0.47443579 0.40044460
0.34450673 0.45918865 0.57074157
0.44745441 0.56137535 0.32491172
0.59129616 0.37016490 0.45346440
0.60309397 0.38591308 0.64540613
0.60502106 0.25767230 0.32521862
0.20328817 0.49862078 0.38262477
0.22324553 0.57807645 0.34780166
0.25642602 0.54295153 0.15363846
0.26112758 0.37236581 0.34211073
0.29803822 0.37654589 0.25077147
0.23965742 0.37997502 0.23222153
0.11011165 0.46257596 0.17649446
0.12078742 0.43843701 0.28900831
0.15850539 0.41481163 0.20302527
0.17286609 0.58513791 0.10690074
0.10417527 0.58193862 0.29905340
0.37562161 0.55925856 0.27119796
0.35898463 0.59781351 0.42140884
0.47324983 0.43011790 0.40640358
0.44864876 0.44467139 0.25312283
0.34267107 0.37179561 0.44439062
0.41412214 0.38758038 0.52228502
0.31339609 0.47636662 0.55827336
0.36048155 0.49109972 0.61334566
0.48881477 0.56200730 0.31314875
0.44624330 0.58135850 0.38887839
0.64360852 0.64089423 0.55871478
0.68582684 0.62517742 0.47535242
0.61410850 0.62377468 0.30953800
0.56022917 0.58125277 0.59185114
0.55537452 0.53255307 0.48892996
0.54042005 0.62620700 0.48932061
0.59488614 0.82682707 0.45724416
0.59782682 0.78225566 0.56022982
0.56371595 0.75270582 0.47222346
0.64705292 0.75174690 0.29234117
0.69158279 0.80293016 0.50218816
0.64788900 0.41802784 0.33894106
0.67624912 0.40283790 0.49158034
0.52985571 0.28995564 0.39914759
0.56334912 0.36430746 0.28680657
0.52853266 0.41550382 0.57078611
0.54957167 0.29620909 0.57255305
0.60727214 0.43381702 0.66237496
0.62827617 0.35700636 0.66116311
0.63014376 0.26931796 0.28249515
0.61478791 0.21896020 0.36667337
position of ions in cartesian coordinates (Angst):
6.44474310 10.54604120 4.86361650
7.99428840 7.92685340 4.15801530
4.09745760 9.10552060 3.39715290
19.54857210 12.83550760 7.30108995
16.90604520 11.71526000 7.78233915
17.87871360 15.52974500 7.30779240
8.05068660 9.78956840 4.25554335
5.04782040 10.69590980 3.65436885
10.78059270 10.79509800 5.40061095
13.26224610 9.40149760 5.16462420
11.21245440 8.42493580 7.28364150
18.39216450 11.57221580 6.72782805
19.32845400 14.54312680 6.61823430
19.10830980 8.44965420 6.55815720
17.16354660 6.41524420 5.49811155
16.95909570 7.33303240 8.38049400
8.41837920 10.38277460 2.75354700
9.23335410 10.23077880 5.31773565
5.76169740 11.24639600 2.24869305
3.98403060 11.88756260 4.10566980
17.94533160 11.72246900 5.09608410
18.86503680 10.01585740 6.96011685
19.17262290 14.29879120 4.96720050
20.74609710 15.39173340 6.84524070
11.75676420 9.48871580 6.00666900
10.33520190 9.18377300 8.56112355
13.42363230 11.22750700 4.87367580
17.73888480 7.40329800 6.80196600
18.09281910 7.71826160 9.68109195
18.15063180 5.15344600 4.87827930
6.09864510 9.97241560 5.73937155
6.69736590 11.56152900 5.21702490
7.69278060 10.85903060 2.30457690
7.83382740 7.44731620 5.13166095
8.94114660 7.53091780 3.76157205
7.18972260 7.59950040 3.48332295
3.30334950 9.25151920 2.64741690
3.62362260 8.76874020 4.33512465
4.75516170 8.29623260 3.04537905
5.18598270 11.70275820 1.60351110
3.12525810 11.63877240 4.48580100
11.26864830 11.18517120 4.06796940
10.76953890 11.95627020 6.32113260
14.19749490 8.60235800 6.09605370
13.45946280 8.89342780 3.79684245
10.28013210 7.43591220 6.66585930
12.42366420 7.75160760 7.83427530
9.40188270 9.52733240 8.37410040
10.81444650 9.82199440 9.20018490
14.66444310 11.24014600 4.69723125
13.38729900 11.62717000 5.83317585
19.30825560 12.81788460 8.38072170
20.57480520 12.50354840 7.13028630
18.42325500 12.47549360 4.64307000
16.80687510 11.62505540 8.87776710
16.66123560 10.65106140 7.33394940
16.21260150 12.52414000 7.33980915
17.84658420 16.53654140 6.85866240
17.93480460 15.64511320 8.40344730
16.91147850 15.05411640 7.08335190
19.41158760 15.03493800 4.38511755
20.74748370 16.05860320 7.53282240
19.43667000 8.36055680 5.08411590
20.28747360 8.05675800 7.37370510
15.89567130 5.79911280 5.98721385
16.90047360 7.28614920 4.30209855
15.85597980 8.31007640 8.56179165
16.48715010 5.92418180 8.58829575
18.21816420 8.67634040 9.93562440
18.84828510 7.14012720 9.91744665
18.90431280 5.38635920 4.23742725
18.44363730 4.37920400 5.50010055
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2383
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1442005E+04 (-0.4419341E+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 = 14580.46403413
-Hartree energ DENC = -20106.04688768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72094117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03739509
eigenvalues EBANDS = -1102.02083537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1442.00459952 eV
energy without entropy = 1441.96720443 energy(sigma->0) = 1441.99213449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1205875E+04 (-0.1129025E+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 = 14580.46403413
-Hartree energ DENC = -20106.04688768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72094117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03126801
eigenvalues EBANDS = -2307.88941910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.12988871 eV
energy without entropy = 236.09862069 energy(sigma->0) = 236.11946604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6008650E+03 (-0.5967715E+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 = 14580.46403413
-Hartree energ DENC = -20106.04688768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72094117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01754204
eigenvalues EBANDS = -2908.74067878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.73509695 eV
energy without entropy = -364.75263899 energy(sigma->0) = -364.74094429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6569571E+02 (-0.6543405E+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 = 14580.46403413
-Hartree energ DENC = -20106.04688768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72094117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01918280
eigenvalues EBANDS = -2974.43802488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.43080228 eV
energy without entropy = -430.44998508 energy(sigma->0) = -430.43719655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1446365E+01 (-0.1442913E+01)
number of electron 183.9999881 magnetization
augmentation part 8.2266348 magnetization
Broyden mixing:
rms(total) = 0.42444E+01 rms(broyden)= 0.42420E+01
rms(prec ) = 0.44042E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20106.04688768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72094117
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01943085
eigenvalues EBANDS = -2975.88463769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.87716705 eV
energy without entropy = -431.89659789 energy(sigma->0) = -431.88364400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4531252E+02 (-0.1486622E+02)
number of electron 183.9999905 magnetization
augmentation part 6.3084492 magnetization
Broyden mixing:
rms(total) = 0.20765E+01 rms(broyden)= 0.20757E+01
rms(prec ) = 0.21141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
1.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20531.86791957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.76951182
PAW double counting = 10099.75963929 -9954.20751762
entropy T*S EENTRO = 0.04311343
eigenvalues EBANDS = -2524.76721893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.56465186 eV
energy without entropy = -386.60776529 energy(sigma->0) = -386.57902300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3387216E+01 (-0.1228362E+01)
number of electron 183.9999908 magnetization
augmentation part 6.0396021 magnetization
Broyden mixing:
rms(total) = 0.10353E+01 rms(broyden)= 0.10351E+01
rms(prec ) = 0.10606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
1.2818 1.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20669.29211840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.63273265
PAW double counting = 14912.57565855 -14767.67397173
entropy T*S EENTRO = 0.03061826
eigenvalues EBANDS = -2391.15609513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17743608 eV
energy without entropy = -383.20805434 energy(sigma->0) = -383.18764216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1442351E+01 (-0.2474710E+00)
number of electron 183.9999906 magnetization
augmentation part 6.1273182 magnetization
Broyden mixing:
rms(total) = 0.43030E+00 rms(broyden)= 0.43025E+00
rms(prec ) = 0.44885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.2609 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20743.78594580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.67123422
PAW double counting = 17135.28644987 -16990.59776693
entropy T*S EENTRO = 0.02682610
eigenvalues EBANDS = -2319.04162228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73508509 eV
energy without entropy = -381.76191119 energy(sigma->0) = -381.74402712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5697491E+00 (-0.6427684E-01)
number of electron 183.9999905 magnetization
augmentation part 6.1004707 magnetization
Broyden mixing:
rms(total) = 0.12689E+00 rms(broyden)= 0.12674E+00
rms(prec ) = 0.14851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
2.2489 1.0055 1.0055 1.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20825.90277636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.73769550
PAW double counting = 18801.49805633 -18657.08941753
entropy T*S EENTRO = 0.05154104
eigenvalues EBANDS = -2240.16617471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.16533600 eV
energy without entropy = -381.21687705 energy(sigma->0) = -381.18251635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3389774E-01 (-0.9134021E-01)
number of electron 183.9999906 magnetization
augmentation part 6.0909413 magnetization
Broyden mixing:
rms(total) = 0.11145E+00 rms(broyden)= 0.11118E+00
rms(prec ) = 0.12656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
2.2960 1.2088 0.9242 0.9242 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20846.74881192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.24345828
PAW double counting = 18849.86485819 -18705.41374430
entropy T*S EENTRO = 0.04600592
eigenvalues EBANDS = -2219.82894415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13143827 eV
energy without entropy = -381.17744419 energy(sigma->0) = -381.14677357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3827743E-01 (-0.1248448E-01)
number of electron 183.9999907 magnetization
augmentation part 6.0862036 magnetization
Broyden mixing:
rms(total) = 0.10897E+00 rms(broyden)= 0.10880E+00
rms(prec ) = 0.12564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.2682 1.3404 1.0124 1.0124 0.4681 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20855.21700519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46313411
PAW double counting = 18890.05736941 -18745.58850226
entropy T*S EENTRO = 0.05453208
eigenvalues EBANDS = -2211.56842869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.09316083 eV
energy without entropy = -381.14769291 energy(sigma->0) = -381.11133819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1249615E-01 (-0.1932364E-01)
number of electron 183.9999906 magnetization
augmentation part 6.0875244 magnetization
Broyden mixing:
rms(total) = 0.10332E+00 rms(broyden)= 0.10312E+00
rms(prec ) = 0.11880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.2246 1.5072 1.0305 1.0305 0.8487 0.8487 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20860.48916566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54207221
PAW double counting = 18882.43664699 -18737.95011009
entropy T*S EENTRO = 0.06474999
eigenvalues EBANDS = -2206.39059783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08066468 eV
energy without entropy = -381.14541467 energy(sigma->0) = -381.10224801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.8656355E-02 (-0.6355095E-02)
number of electron 183.9999905 magnetization
augmentation part 6.0838844 magnetization
Broyden mixing:
rms(total) = 0.11513E+00 rms(broyden)= 0.11466E+00
rms(prec ) = 0.13069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.2170 2.2170 1.1316 1.1316 0.8959 0.6044 0.6044 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20873.61705257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75963971
PAW double counting = 18875.10415809 -18730.58157255
entropy T*S EENTRO = 0.05480149
eigenvalues EBANDS = -2193.49772222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.07200833 eV
energy without entropy = -381.12680982 energy(sigma->0) = -381.09027549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2771357E-01 (-0.1190496E-01)
number of electron 183.9999906 magnetization
augmentation part 6.0896927 magnetization
Broyden mixing:
rms(total) = 0.80529E-01 rms(broyden)= 0.80235E-01
rms(prec ) = 0.90394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.2841 2.2841 1.1361 1.1361 0.9065 0.6000 0.6000 0.2879 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20890.48542637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01906324
PAW double counting = 18868.33833549 -18723.76228563
entropy T*S EENTRO = 0.05356159
eigenvalues EBANDS = -2176.91328280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.04429475 eV
energy without entropy = -381.09785634 energy(sigma->0) = -381.06214862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5443537E-02 (-0.3365599E-02)
number of electron 183.9999906 magnetization
augmentation part 6.0878795 magnetization
Broyden mixing:
rms(total) = 0.42877E-01 rms(broyden)= 0.42817E-01
rms(prec ) = 0.51813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.6327 2.6327 1.1114 1.1114 0.9408 0.6331 0.6331 0.5817 0.3275 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20893.94586384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06988956
PAW double counting = 18865.46518661 -18720.88340093
entropy T*S EENTRO = 0.05446846
eigenvalues EBANDS = -2173.50487080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.03885122 eV
energy without entropy = -381.09331968 energy(sigma->0) = -381.05700737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1002742E-02 (-0.7918226E-03)
number of electron 183.9999906 magnetization
augmentation part 6.0864703 magnetization
Broyden mixing:
rms(total) = 0.44187E-01 rms(broyden)= 0.44151E-01
rms(prec ) = 0.52605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
2.7311 2.7311 1.0651 1.0651 1.0905 1.0905 0.8612 0.6327 0.6327 0.2790
0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20906.24306303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24478768
PAW double counting = 18848.15792907 -18703.55344372
entropy T*S EENTRO = 0.05555010
eigenvalues EBANDS = -2161.40534829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.03784848 eV
energy without entropy = -381.09339858 energy(sigma->0) = -381.05636518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5535014E-02 (-0.9575272E-03)
number of electron 183.9999906 magnetization
augmentation part 6.0810350 magnetization
Broyden mixing:
rms(total) = 0.19640E-01 rms(broyden)= 0.19588E-01
rms(prec ) = 0.25366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
3.0310 2.6481 1.4459 1.4459 0.8846 0.8846 0.8711 0.8711 0.6364 0.6364
0.2817 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20915.62548884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35136612
PAW double counting = 18838.66266350 -18694.05679946
entropy T*S EENTRO = 0.05438321
eigenvalues EBANDS = -2152.13524774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.04338349 eV
energy without entropy = -381.09776670 energy(sigma->0) = -381.06151123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1267647E-01 (-0.2718141E-02)
number of electron 183.9999906 magnetization
augmentation part 6.0790908 magnetization
Broyden mixing:
rms(total) = 0.43570E-01 rms(broyden)= 0.43409E-01
rms(prec ) = 0.49228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
3.3661 2.6291 1.7993 1.4203 1.0217 1.0217 0.9206 0.9206 0.6299 0.6299
0.6634 0.2823 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20923.66622124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40165051
PAW double counting = 18819.91748591 -18675.30720304
entropy T*S EENTRO = 0.05297947
eigenvalues EBANDS = -2144.16049128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05605996 eV
energy without entropy = -381.10903942 energy(sigma->0) = -381.07371978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5982070E-02 (-0.4247580E-03)
number of electron 183.9999906 magnetization
augmentation part 6.0799159 magnetization
Broyden mixing:
rms(total) = 0.24261E-01 rms(broyden)= 0.24180E-01
rms(prec ) = 0.27426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
3.8897 2.5032 1.9076 1.3393 0.9634 0.9634 1.0168 1.0168 0.6277 0.6277
0.6978 0.6978 0.2242 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20929.12262700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43474548
PAW double counting = 18811.81196711 -18667.19878389
entropy T*S EENTRO = 0.05165154
eigenvalues EBANDS = -2138.74473498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.06204203 eV
energy without entropy = -381.11369356 energy(sigma->0) = -381.07925921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3603994E-02 (-0.2334467E-03)
number of electron 183.9999906 magnetization
augmentation part 6.0805258 magnetization
Broyden mixing:
rms(total) = 0.13097E-01 rms(broyden)= 0.13077E-01
rms(prec ) = 0.14853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
4.6338 2.4421 1.9565 1.0105 1.0105 1.0918 1.0918 1.1397 1.1397 0.8807
0.6294 0.6294 0.5494 0.2823 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20932.18796356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45555006
PAW double counting = 18809.39337986 -18664.77763853
entropy T*S EENTRO = 0.05184679
eigenvalues EBANDS = -2135.70656037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.06564602 eV
energy without entropy = -381.11749281 energy(sigma->0) = -381.08292829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4972827E-02 (-0.6793815E-04)
number of electron 183.9999906 magnetization
augmentation part 6.0808963 magnetization
Broyden mixing:
rms(total) = 0.82121E-02 rms(broyden)= 0.81957E-02
rms(prec ) = 0.95338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
5.0989 2.4423 2.0002 1.5341 1.5341 0.9699 0.9699 1.0605 1.0605 0.6288
0.6288 0.7774 0.7774 0.6692 0.2242 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20934.85344219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46622121
PAW double counting = 18809.09755674 -18664.47913366
entropy T*S EENTRO = 0.05218341
eigenvalues EBANDS = -2133.05974408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.07061885 eV
energy without entropy = -381.12280226 energy(sigma->0) = -381.08801332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6395016E-02 (-0.5370248E-04)
number of electron 183.9999906 magnetization
augmentation part 6.0807791 magnetization
Broyden mixing:
rms(total) = 0.78081E-02 rms(broyden)= 0.77971E-02
rms(prec ) = 0.88459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
6.2199 2.8196 2.3871 1.5203 1.5203 1.3048 0.9416 0.9416 1.0446 1.0446
0.6290 0.6290 0.8002 0.8002 0.5788 0.2823 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20936.77060509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46884805
PAW double counting = 18812.14589872 -18667.52726633
entropy T*S EENTRO = 0.05212233
eigenvalues EBANDS = -2131.15175126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.07701386 eV
energy without entropy = -381.12913619 energy(sigma->0) = -381.09438797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5376357E-02 (-0.3090847E-04)
number of electron 183.9999906 magnetization
augmentation part 6.0806354 magnetization
Broyden mixing:
rms(total) = 0.39293E-02 rms(broyden)= 0.39236E-02
rms(prec ) = 0.45461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
6.5542 3.0151 2.4189 1.7630 1.7630 0.9537 0.9537 0.6292 0.6292 1.0707
1.0707 1.0909 0.8591 0.8591 0.8012 0.5853 0.2823 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20938.34834345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46717443
PAW double counting = 18813.99972693 -18669.38156466
entropy T*S EENTRO = 0.05193898
eigenvalues EBANDS = -2129.57706217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08239022 eV
energy without entropy = -381.13432920 energy(sigma->0) = -381.09970321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2733641E-02 (-0.2261166E-04)
number of electron 183.9999906 magnetization
augmentation part 6.0804268 magnetization
Broyden mixing:
rms(total) = 0.27830E-02 rms(broyden)= 0.27580E-02
rms(prec ) = 0.31351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
7.0878 3.3193 2.3982 1.8032 1.8032 1.0895 1.0895 1.1085 1.0540 1.0540
0.9466 0.9466 0.6292 0.6292 0.7465 0.7465 0.5889 0.2823 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20938.75761225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46540099
PAW double counting = 18815.85494018 -18671.23697748
entropy T*S EENTRO = 0.05193224
eigenvalues EBANDS = -2129.16854726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08512386 eV
energy without entropy = -381.13705610 energy(sigma->0) = -381.10243461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1944060E-02 (-0.1012857E-04)
number of electron 183.9999906 magnetization
augmentation part 6.0804701 magnetization
Broyden mixing:
rms(total) = 0.15125E-02 rms(broyden)= 0.15083E-02
rms(prec ) = 0.17705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
7.5203 3.4780 2.3636 2.3636 1.5419 1.5419 1.1296 1.1296 0.9430 0.9430
1.0145 1.0145 0.6292 0.6292 0.9731 0.7685 0.7685 0.5884 0.2242 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.01737146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46168143
PAW double counting = 18817.66241078 -18673.04424095
entropy T*S EENTRO = 0.05207602
eigenvalues EBANDS = -2128.90736347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08706792 eV
energy without entropy = -381.13914395 energy(sigma->0) = -381.10442660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1325695E-02 (-0.8853982E-05)
number of electron 183.9999906 magnetization
augmentation part 6.0807958 magnetization
Broyden mixing:
rms(total) = 0.26264E-02 rms(broyden)= 0.26235E-02
rms(prec ) = 0.29893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
7.8586 4.3491 2.4531 2.4531 1.5899 1.5899 1.1251 1.1251 0.9416 0.9416
0.6292 0.6292 1.1192 1.0089 1.0089 0.8189 0.8189 0.7729 0.5894 0.2242
0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.10970192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45755779
PAW double counting = 18817.58691881 -18672.96796231
entropy T*S EENTRO = 0.05208799
eigenvalues EBANDS = -2128.81303370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08839362 eV
energy without entropy = -381.14048161 energy(sigma->0) = -381.10575628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7416868E-03 (-0.4481962E-05)
number of electron 183.9999906 magnetization
augmentation part 6.0806666 magnetization
Broyden mixing:
rms(total) = 0.11035E-02 rms(broyden)= 0.10995E-02
rms(prec ) = 0.12268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
7.9959 4.4795 2.5072 2.5072 1.6082 1.6082 1.1684 1.1684 0.9228 0.9228
0.6292 0.6292 1.1229 1.0474 1.0474 0.8852 0.8852 0.7426 0.7426 0.5876
0.2242 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.15601726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45603327
PAW double counting = 18817.79300641 -18673.17443794
entropy T*S EENTRO = 0.05197660
eigenvalues EBANDS = -2128.76543610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08913530 eV
energy without entropy = -381.14111190 energy(sigma->0) = -381.10646084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1799792E-03 (-0.6708597E-06)
number of electron 183.9999906 magnetization
augmentation part 6.0806119 magnetization
Broyden mixing:
rms(total) = 0.66368E-03 rms(broyden)= 0.66217E-03
rms(prec ) = 0.75189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
8.2084 4.9535 2.5936 2.5936 1.7943 1.7943 1.1354 1.1354 0.6292 0.6292
0.9323 0.9323 1.1847 1.0615 1.0615 0.9647 0.9647 0.7946 0.7946 0.8022
0.5885 0.2242 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.18736848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45606756
PAW double counting = 18817.59776317 -18672.97917721
entropy T*S EENTRO = 0.05195034
eigenvalues EBANDS = -2128.73429038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08931528 eV
energy without entropy = -381.14126562 energy(sigma->0) = -381.10663206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2349136E-03 (-0.7973263E-06)
number of electron 183.9999906 magnetization
augmentation part 6.0805821 magnetization
Broyden mixing:
rms(total) = 0.43605E-03 rms(broyden)= 0.43293E-03
rms(prec ) = 0.48571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
8.4070 5.4174 2.7030 2.7030 1.8468 1.8468 1.1530 1.1530 1.2583 1.2086
1.2086 0.9321 0.9321 0.6292 0.6292 0.9990 0.9990 0.2242 0.2823 0.9662
0.7891 0.7891 0.5883 0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.20507242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45561966
PAW double counting = 18817.31603261 -18672.69749761
entropy T*S EENTRO = 0.05195474
eigenvalues EBANDS = -2128.71632690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08955020 eV
energy without entropy = -381.14150494 energy(sigma->0) = -381.10686844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1295879E-03 (-0.4081872E-06)
number of electron 183.9999906 magnetization
augmentation part 6.0805719 magnetization
Broyden mixing:
rms(total) = 0.33747E-03 rms(broyden)= 0.33699E-03
rms(prec ) = 0.37345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
8.4908 5.6154 2.9605 2.5913 1.8323 1.5756 1.5756 1.1891 1.1891 1.3008
0.6292 0.6292 0.9300 0.9300 0.2242 0.2823 1.0051 1.0051 0.9546 0.9546
0.9023 0.9023 0.5884 0.7628 0.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.22566656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45574135
PAW double counting = 18817.09669834 -18672.47822395
entropy T*S EENTRO = 0.05197461
eigenvalues EBANDS = -2128.69594330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08967978 eV
energy without entropy = -381.14165439 energy(sigma->0) = -381.10700465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4424786E-04 (-0.1633169E-06)
number of electron 183.9999906 magnetization
augmentation part 6.0805761 magnetization
Broyden mixing:
rms(total) = 0.21300E-03 rms(broyden)= 0.21281E-03
rms(prec ) = 0.23677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
8.5182 5.6443 2.9431 2.6173 1.9525 1.9525 1.3760 1.3760 1.1357 1.1357
1.2525 1.2525 0.6292 0.6292 0.9385 0.9385 0.2242 0.2823 0.9935 0.9935
1.0005 0.5884 0.7906 0.7906 0.8111 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.23261647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45574698
PAW double counting = 18817.07164394 -18672.45317331
entropy T*S EENTRO = 0.05198506
eigenvalues EBANDS = -2128.68904995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08972403 eV
energy without entropy = -381.14170909 energy(sigma->0) = -381.10705239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3229115E-04 (-0.1077454E-06)
number of electron 183.9999906 magnetization
augmentation part 6.0805786 magnetization
Broyden mixing:
rms(total) = 0.10556E-03 rms(broyden)= 0.10485E-03
rms(prec ) = 0.12581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6521
8.6282 6.0498 3.7785 2.5113 2.3623 1.6559 1.6559 1.5927 1.2053 1.2053
1.2327 1.2327 0.6292 0.6292 0.9356 0.9356 0.2242 0.2823 0.9879 0.9879
1.0245 1.0245 0.9252 0.7911 0.7911 0.5884 0.7390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.24332488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45585883
PAW double counting = 18817.11562296 -18672.49714003
entropy T*S EENTRO = 0.05198634
eigenvalues EBANDS = -2128.67849926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08975632 eV
energy without entropy = -381.14174266 energy(sigma->0) = -381.10708510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3083002E-04 (-0.1244959E-06)
number of electron 183.9999906 magnetization
augmentation part 6.0805720 magnetization
Broyden mixing:
rms(total) = 0.14562E-03 rms(broyden)= 0.14543E-03
rms(prec ) = 0.15689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
8.6972 6.2065 3.7424 2.4845 2.4845 1.7815 1.7815 1.4404 1.4404 1.1727
1.1727 1.2708 0.6292 0.6292 0.9358 0.9358 1.1279 1.1279 0.2242 0.2823
1.0250 1.0250 0.5884 0.8995 0.8185 0.8185 0.7624 0.7624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.25363034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45597146
PAW double counting = 18817.03732853 -18672.41885545
entropy T*S EENTRO = 0.05198061
eigenvalues EBANDS = -2128.66832168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08978715 eV
energy without entropy = -381.14176777 energy(sigma->0) = -381.10711403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4922305E-05 (-0.3528626E-07)
number of electron 183.9999906 magnetization
augmentation part 6.0805720 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14580.46403413
-Hartree energ DENC = -20939.25267651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45591209
PAW double counting = 18817.03845454 -18672.41998113
entropy T*S EENTRO = 0.05198231
eigenvalues EBANDS = -2128.66922310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08979208 eV
energy without entropy = -381.14177438 energy(sigma->0) = -381.10711951
--------------------------------------------------------------------------------------------------------
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 -57.4615 2 -57.3201 3 -57.9069 4 -57.6685 5 -57.6535
6 -58.0803 7 -92.9286 8 -93.3916 9 -92.8757 10 -92.9686
11 -92.8403 12 -93.2074 13 -93.6704 14 -93.2528 15 -92.8154
16 -93.0925 17 -79.2499 18 -79.5346 19 -80.3545 20 -80.1445
21 -79.5273 22 -79.9465 23 -80.5237 24 -80.3001 25 -72.0137
26 -72.3657 27 -72.2070 28 -72.1246 29 -72.3690 30 -72.3515
31 -41.6309 32 -41.5237 33 -43.3624 34 -41.1396 35 -41.0929
36 -41.1962 37 -41.7106 38 -41.7373 39 -41.6658 40 -44.5994
41 -44.5800 42 -39.5324 43 -39.8374 44 -39.7251 45 -40.0761
46 -39.6714 47 -39.9387 48 -43.0870 49 -42.9970 50 -41.2465
51 -42.5161 52 -41.9139 53 -41.8601 54 -43.3658 55 -41.5319
56 -41.1617 57 -41.0728 58 -41.8375 59 -41.8526 60 -41.7795
61 -44.8657 62 -44.8859 63 -39.8496 64 -39.9192 65 -39.8595
66 -39.6633 67 -40.0946 68 -39.9844 69 -43.2607 70 -43.5045
71 -43.0712 72 -42.9029
E-fermi : -5.3214 XC(G=0): -1.0317 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0983 2.00000
2 -24.9091 2.00000
3 -24.5786 2.00000
4 -24.3475 2.00000
5 -24.2069 2.00000
6 -23.9221 2.00000
7 -23.5878 2.00000
8 -23.4060 2.00000
9 -20.6629 2.00000
10 -20.5833 2.00000
11 -20.4538 2.00000
12 -20.1335 2.00000
13 -19.7551 2.00000
14 -19.1594 2.00000
15 -17.4615 2.00000
16 -17.1575 2.00000
17 -16.9184 2.00000
18 -16.6291 2.00000
19 -16.3376 2.00000
20 -16.2012 2.00000
21 -13.7790 2.00000
22 -13.5208 2.00000
23 -13.4801 2.00000
24 -13.1706 2.00000
25 -12.8896 2.00000
26 -12.7800 2.00000
27 -12.5717 2.00000
28 -12.4311 2.00000
29 -12.2893 2.00000
30 -12.0373 2.00000
31 -11.7820 2.00000
32 -11.6513 2.00000
33 -11.4722 2.00000
34 -11.4019 2.00000
35 -11.3904 2.00000
36 -10.6339 2.00000
37 -10.5957 2.00000
38 -10.4229 2.00000
39 -10.1314 2.00000
40 -10.0823 2.00000
41 -10.0394 2.00000
42 -9.9302 2.00000
43 -9.8694 2.00000
44 -9.8617 2.00000
45 -9.7275 2.00000
46 -9.6421 2.00000
47 -9.6068 2.00000
48 -9.5817 2.00000
49 -9.5040 2.00000
50 -9.3047 2.00000
51 -9.2294 2.00000
52 -9.1486 2.00000
53 -9.0516 2.00000
54 -9.0100 2.00000
55 -8.9047 2.00000
56 -8.8680 2.00000
57 -8.8622 2.00000
58 -8.7466 2.00000
59 -8.6147 2.00000
60 -8.4874 2.00000
61 -8.4365 2.00000
62 -8.2883 2.00000
63 -8.2390 2.00000
64 -8.2208 2.00000
65 -8.0013 2.00000
66 -7.9604 2.00000
67 -7.9199 2.00000
68 -7.8277 2.00000
69 -7.7835 2.00000
70 -7.6986 2.00000
71 -7.5971 2.00000
72 -7.4937 2.00000
73 -7.3512 2.00000
74 -7.2814 2.00000
75 -7.2438 2.00000
76 -7.1525 2.00000
77 -7.0820 2.00000
78 -6.8981 2.00000
79 -6.8893 2.00000
80 -6.8396 2.00000
81 -6.7962 2.00000
82 -6.6419 2.00000
83 -6.5256 2.00000
84 -6.4372 2.00000
85 -6.1950 2.00000
86 -5.9560 2.00007
87 -5.8508 2.00117
88 -5.7414 2.01143
89 -5.5193 2.04800
90 -5.5027 2.02495
91 -5.4799 1.97606
92 -5.4670 1.93831
93 -0.8581 -0.00000
94 -0.7248 -0.00000
95 -0.4895 -0.00000
96 -0.4042 -0.00000
97 -0.3017 -0.00000
98 -0.1905 -0.00000
99 -0.1043 -0.00000
100 -0.0079 -0.00000
101 0.0843 0.00000
102 0.1641 0.00000
103 0.2120 0.00000
104 0.2922 0.00000
105 0.3554 0.00000
106 0.3637 0.00000
107 0.4190 0.00000
108 0.4627 0.00000
109 0.4896 0.00000
110 0.5476 0.00000
111 0.5698 0.00000
112 0.6459 0.00000
113 0.6755 0.00000
114 0.6855 0.00000
115 0.7371 0.00000
116 0.7606 0.00000
117 0.7832 0.00000
118 0.8092 0.00000
119 0.8267 0.00000
120 0.8647 0.00000
121 0.8994 0.00000
122 0.9049 0.00000
123 0.9534 0.00000
124 0.9777 0.00000
125 1.0231 0.00000
126 1.0436 0.00000
127 1.0774 0.00000
128 1.0878 0.00000
129 1.1419 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
10.173 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.527 17.987 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.310 0.002 -0.003 8.433 -0.003 0.005
0.003 0.004 0.002 -4.307 0.001 -0.003 8.428 -0.002
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.421
-0.004 -0.005 8.433 -0.003 0.005 -18.635 0.005 -0.010
-0.010 -0.014 -0.003 8.428 -0.002 0.005 -18.626 0.003
0.003 0.004 0.005 -0.002 8.421 -0.010 0.003 -18.612
total augmentation occupancy for first ion, spin component: 1
7.311 -3.107 0.090 0.193 -0.032 0.013 0.030 -0.005
-3.107 1.348 -0.068 -0.154 0.031 -0.007 -0.017 0.003
0.090 -0.068 1.594 -0.001 -0.008 0.138 -0.003 0.006
0.193 -0.154 -0.001 1.590 0.004 -0.003 0.131 -0.001
-0.032 0.031 -0.008 0.004 1.616 0.006 -0.001 0.126
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.131 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.126 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 4723.01166 4210.19407 5647.24589 580.74857 -488.85235 1207.14339
Hartree 6720.35820 6325.27851 7893.61854 537.79001 -425.47925 1199.09115
E(xc) -722.76841 -723.26374 -723.18044 0.09433 -0.39811 -0.13261
Local -13428.57567-12527.65061-15515.13396 -1122.10623 895.81004 -2410.19597
n-local -62.19298 -58.57644 -59.24874 -2.45960 2.12783 -3.49035
augment 10.46825 10.09735 9.66470 -0.11318 1.22778 0.06483
Kinetic 2740.27337 2738.42637 2718.75517 8.90813 17.13958 7.64130
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6628336 -12.7317377 -15.5160912 2.8620304 1.5755077 0.1217327
in kB -1.1861157 -2.2665002 -2.7621700 0.5094978 0.2804714 0.0216708
external PRESSURE = -2.0715953 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.337E+02 -.106E+03 -.997E+02 0.324E+02 0.103E+03 -.973E+00 0.116E+01 0.331E+01 0.281E-04 -.445E-04 0.786E-04
0.599E+02 0.184E+03 0.254E+02 -.595E+02 -.181E+03 -.250E+02 -.373E+00 -.329E+01 -.312E+00 0.118E-03 -.649E-04 0.233E-04
0.156E+03 0.114E+03 0.258E+02 -.154E+03 -.111E+03 -.256E+02 -.181E+01 -.248E+01 -.280E+00 0.206E-04 -.991E-06 0.626E-05
-.154E+03 -.328E+02 -.937E+02 0.152E+03 0.337E+02 0.914E+02 0.204E+01 -.633E+00 0.261E+01 -.881E-05 -.914E-04 0.339E-06
0.799E+02 -.675E+02 -.130E+03 -.770E+02 0.695E+02 0.130E+03 -.472E+01 -.306E+01 -.147E+01 0.660E-04 -.920E-04 0.685E-04
0.531E+02 -.149E+03 -.611E+02 -.511E+02 0.147E+03 0.600E+02 -.199E+01 0.163E+01 0.110E+01 0.447E-06 -.950E-04 0.104E-03
0.865E+02 0.545E+02 -.204E+01 -.889E+02 -.562E+02 0.727E+00 0.245E+01 0.172E+01 0.116E+01 0.137E-03 -.674E-04 0.107E-03
0.117E+03 0.252E+02 -.165E+02 -.117E+03 -.278E+02 0.186E+02 0.124E+00 0.256E+01 -.190E+01 0.128E-04 -.521E-04 0.250E-04
-.863E+01 -.161E+03 0.125E+02 0.966E+01 0.163E+03 -.153E+02 -.173E+01 -.216E+01 0.243E+01 -.460E-04 -.439E-03 0.344E-03
-.772E+02 0.102E+03 0.786E+02 0.775E+02 -.101E+03 -.786E+02 0.331E+00 0.118E+01 0.705E+00 -.344E-03 -.608E-03 0.222E-03
0.127E+02 0.163E+03 -.863E+02 -.132E+02 -.165E+03 0.866E+02 0.288E+00 0.192E+01 -.492E+00 0.151E-03 0.131E-03 -.262E-03
-.646E+02 -.480E+02 -.338E+02 0.636E+02 0.526E+02 0.374E+02 0.326E+00 -.477E+01 -.450E+01 0.922E-04 -.235E-03 0.910E-05
-.384E+02 -.939E+02 -.501E+02 0.374E+02 0.934E+02 0.527E+02 0.116E+01 0.598E+00 -.261E+01 0.250E-04 -.131E-03 -.885E-05
-.204E+03 0.106E+03 0.527E+02 0.207E+03 -.108E+03 -.544E+02 -.264E+01 0.164E+01 0.120E+01 -.879E-04 -.462E-04 0.113E-03
0.480E+02 0.100E+03 0.863E+02 -.500E+02 -.101E+03 -.884E+02 0.147E+01 0.402E+00 0.135E+01 0.947E-04 -.132E-04 0.869E-04
0.753E+02 0.110E+03 -.102E+03 -.767E+02 -.111E+03 0.104E+03 0.236E+01 0.430E+00 -.105E+01 0.167E-03 -.219E-04 -.900E-04
-.767E+02 -.486E+02 0.268E+03 0.111E+03 0.412E+02 -.279E+03 -.346E+02 0.739E+01 0.113E+02 0.808E-04 -.158E-03 -.359E-04
0.876E+02 -.625E+02 -.108E+03 -.944E+02 0.604E+02 0.125E+03 0.655E+01 0.213E+01 -.172E+02 0.224E-03 -.255E-03 0.261E-03
0.675E+02 -.118E+03 0.244E+03 -.334E+02 0.111E+03 -.243E+03 -.343E+02 0.753E+01 -.119E+01 0.650E-05 -.156E-03 -.448E-04
0.240E+03 -.227E+03 -.584E+02 -.224E+03 0.260E+03 0.515E+02 -.160E+02 -.328E+02 0.694E+01 0.172E-04 -.162E-03 0.138E-03
0.176E+02 0.737E+01 0.271E+03 -.420E+02 -.318E+02 -.283E+03 0.251E+02 0.249E+02 0.127E+02 0.136E-03 -.174E-03 -.137E-03
-.218E+03 0.545E+02 -.611E+02 0.223E+03 -.536E+02 0.733E+02 -.405E+01 -.783E+00 -.121E+02 0.420E-04 -.270E-03 0.673E-04
-.810E+02 -.113E+03 0.255E+03 0.695E+02 0.795E+02 -.260E+03 0.115E+02 0.332E+02 0.518E+01 0.676E-04 -.191E-03 -.117E-03
-.308E+03 -.180E+03 -.187E+02 0.334E+03 0.166E+03 -.612E+01 -.266E+02 0.131E+02 0.244E+02 -.121E-03 -.204E-03 0.293E-04
-.897E+01 0.651E+02 -.302E+02 0.880E+01 -.658E+02 0.328E+02 0.621E-01 0.256E+00 -.270E+01 -.120E-03 -.325E-03 0.320E-03
0.953E+02 0.435E+02 -.207E+03 -.942E+02 -.594E+02 0.212E+03 -.648E+00 0.160E+02 -.430E+01 0.119E-03 0.348E-05 -.177E-03
-.280E+02 -.152E+03 0.126E+03 0.147E+02 0.158E+03 -.148E+03 0.189E+02 -.732E+01 0.226E+02 0.213E-03 -.658E-03 0.593E-03
-.430E+02 0.125E+03 0.294E+01 0.426E+02 -.125E+03 -.256E+01 0.465E+00 0.819E+00 0.225E+00 0.906E-04 -.110E-03 0.253E-03
-.717E+02 0.828E+02 -.203E+03 0.588E+02 -.875E+02 0.205E+03 0.107E+02 0.488E+01 -.262E+01 -.941E-04 -.691E-04 -.153E-03
-.703E+02 0.184E+03 0.104E+03 0.556E+02 -.187E+03 -.111E+03 0.151E+02 0.175E+01 0.735E+01 -.505E-04 0.233E-03 0.142E-03
0.446E+02 0.277E+02 -.722E+02 -.462E+02 -.304E+02 0.765E+02 0.162E+01 0.272E+01 -.421E+01 -.303E-05 -.514E-05 0.413E-04
0.908E+01 -.746E+02 -.419E+02 -.792E+01 0.794E+02 0.437E+02 -.122E+01 -.485E+01 -.174E+01 0.426E-05 -.738E-05 0.343E-04
0.442E+02 -.527E+02 0.773E+02 -.502E+02 0.567E+02 -.812E+02 0.591E+01 -.398E+01 0.391E+01 0.141E-04 -.161E-04 -.266E-04
0.274E+02 0.643E+02 -.494E+02 -.282E+02 -.667E+02 0.543E+02 0.748E+00 0.242E+01 -.479E+01 0.322E-04 -.141E-04 0.935E-05
-.352E+02 0.613E+02 0.332E+02 0.399E+02 -.632E+02 -.352E+02 -.463E+01 0.198E+01 0.193E+01 0.314E-04 -.231E-04 0.771E-05
0.503E+02 0.583E+02 0.413E+02 -.542E+02 -.599E+02 -.446E+02 0.388E+01 0.165E+01 0.330E+01 0.246E-04 -.248E-04 -.941E-05
0.724E+02 0.135E+02 0.471E+02 -.762E+02 -.129E+02 -.507E+02 0.386E+01 -.663E+00 0.365E+01 -.179E-04 0.146E-05 -.270E-04
0.575E+02 0.400E+02 -.476E+02 -.597E+02 -.417E+02 0.521E+02 0.229E+01 0.169E+01 -.450E+01 -.179E-04 -.547E-05 0.454E-04
0.406E+01 0.682E+02 0.276E+02 -.901E+00 -.722E+02 -.293E+02 -.319E+01 0.399E+01 0.173E+01 0.195E-04 -.227E-04 -.190E-04
0.660E+02 -.595E+02 0.919E+02 -.703E+02 0.632E+02 -.971E+02 0.458E+01 -.383E+01 0.544E+01 -.478E-05 -.784E-05 -.428E-04
0.114E+03 0.628E+00 -.443E+02 -.121E+03 -.248E+01 0.475E+02 0.733E+01 0.186E+01 -.325E+01 -.478E-04 -.231E-04 0.530E-04
-.478E+01 -.352E+02 0.510E+02 0.565E+01 0.361E+02 -.542E+02 -.122E+01 -.934E+00 0.297E+01 -.650E-04 -.539E-04 -.968E-05
0.972E+01 -.633E+02 -.303E+02 -.973E+01 0.659E+02 0.324E+02 0.506E-01 -.248E+01 -.192E+01 -.167E-04 -.430E-04 0.538E-04
-.154E+02 0.312E+02 -.103E+02 0.168E+02 -.323E+02 0.116E+02 -.166E+01 0.146E+01 -.170E+01 -.243E-04 -.698E-04 0.229E-04
-.935E+01 0.287E+02 0.537E+02 0.956E+01 -.301E+02 -.570E+02 -.504E+00 0.103E+01 0.300E+01 -.741E-05 -.951E-04 -.910E-05
0.265E+02 0.605E+02 -.244E+01 -.285E+02 -.626E+02 0.129E+01 0.191E+01 0.203E+01 0.131E+01 0.548E-04 0.266E-04 -.956E-05
-.174E+02 0.428E+02 -.317E+02 0.199E+02 -.442E+02 0.329E+02 -.252E+01 0.143E+01 -.114E+01 -.897E-05 0.247E-04 -.492E-04
0.862E+02 -.203E+02 -.254E+02 -.933E+02 0.227E+02 0.241E+02 0.680E+01 -.241E+01 0.130E+01 0.170E-04 -.741E-06 -.692E-05
-.186E+02 -.450E+02 -.774E+02 0.218E+02 0.492E+02 0.818E+02 -.330E+01 -.434E+01 -.451E+01 0.139E-04 0.209E-05 -.204E-04
-.470E+02 -.189E+02 0.312E+02 0.463E+02 0.194E+02 -.314E+02 -.343E+01 -.117E+00 0.596E+00 0.250E-03 -.257E-04 -.407E-04
0.104E+00 -.591E+02 -.573E+02 -.228E+00 0.619E+02 0.631E+02 0.289E+00 -.270E+01 -.606E+01 -.297E-04 0.509E-04 0.289E-03
-.203E+02 -.112E+02 -.853E+02 0.196E+02 0.112E+02 0.904E+02 0.117E+01 0.108E+00 -.512E+01 -.778E-05 -.140E-04 0.244E-04
-.967E+02 0.151E+02 -.607E+01 0.102E+03 -.167E+02 0.532E+01 -.512E+01 0.172E+01 0.845E+00 -.968E-05 -.259E-04 -.990E-05
-.408E+02 -.527E+02 0.822E+02 0.437E+02 0.577E+02 -.853E+02 -.346E+01 -.559E+01 0.357E+01 0.190E-04 -.252E-04 -.356E-04
0.149E+02 -.994E+01 -.832E+02 -.151E+02 0.962E+01 0.882E+02 0.598E+00 0.472E+00 -.532E+01 0.235E-05 -.154E-04 0.414E-04
0.342E+02 0.322E+02 -.535E+01 -.361E+02 -.347E+02 0.476E+01 0.894E+00 0.397E+01 0.151E+01 0.309E-04 -.385E-04 0.189E-04
0.499E+02 -.524E+02 -.291E+01 -.521E+02 0.544E+02 0.181E+01 0.279E+01 -.330E+01 0.182E+01 0.503E-05 -.365E-05 0.259E-04
0.116E+02 -.817E+02 0.146E+02 -.118E+02 0.866E+02 -.167E+02 0.229E+00 -.489E+01 0.216E+01 -.536E-05 0.861E-05 0.600E-05
0.433E+01 -.361E+02 -.729E+02 -.409E+01 0.367E+02 0.782E+02 -.190E+00 -.573E+00 -.531E+01 0.835E-06 -.112E-04 0.945E-04
0.626E+02 -.149E+02 0.305E+00 -.673E+02 0.126E+02 -.141E+01 0.478E+01 0.228E+01 0.109E+01 -.389E-04 -.348E-04 0.134E-04
-.353E+02 -.874E+02 0.886E+02 0.374E+02 0.937E+02 -.939E+02 -.205E+01 -.622E+01 0.520E+01 0.103E-04 -.291E-04 -.457E-04
-.368E+02 -.897E+02 -.741E+02 0.371E+02 0.963E+02 0.806E+02 -.261E+00 -.607E+01 -.616E+01 -.102E-04 -.824E-05 0.463E-04
-.461E+02 0.145E+02 0.520E+02 0.467E+02 -.147E+02 -.547E+02 -.652E+00 0.110E+00 0.290E+01 0.499E-05 -.916E-05 0.845E-05
-.721E+02 0.264E+02 -.188E+02 0.746E+02 -.273E+02 0.205E+02 -.248E+01 0.784E+00 -.172E+01 -.405E-04 -.146E-04 0.337E-05
0.366E+02 0.441E+02 0.178E+00 -.392E+02 -.454E+02 0.821E+00 0.265E+01 0.128E+01 -.938E+00 0.126E-04 0.122E-04 0.434E-05
0.605E+01 0.786E+00 0.524E+02 -.657E+01 0.868E+00 -.547E+02 0.560E+00 -.175E+01 0.241E+01 0.865E-05 -.150E-04 0.158E-04
0.354E+02 -.273E+01 -.292E+02 -.379E+02 0.485E+01 0.295E+02 0.236E+01 -.205E+01 -.420E+00 0.523E-04 -.348E-04 0.634E-05
0.165E+02 0.577E+02 -.256E+02 -.174E+02 -.604E+02 0.260E+02 0.974E+00 0.286E+01 -.459E+00 0.425E-04 0.466E-04 -.253E-04
-.244E+02 -.581E+02 -.579E+02 0.255E+02 0.661E+02 0.602E+02 -.866E+00 -.732E+01 -.198E+01 0.998E-06 0.371E-04 -.161E-04
-.765E+02 0.605E+02 -.485E+02 0.841E+02 -.662E+02 0.509E+02 -.619E+01 0.484E+01 -.202E+01 0.323E-04 -.302E-04 -.323E-04
-.716E+02 0.109E+02 0.638E+02 0.769E+02 -.927E+01 -.685E+02 -.527E+01 -.162E+01 0.464E+01 -.772E-04 0.193E-04 0.842E-04
-.348E+02 0.826E+02 -.313E+02 0.364E+02 -.873E+02 0.349E+02 -.184E+01 0.513E+01 -.401E+01 -.391E-04 0.124E-03 -.356E-04
-----------------------------------------------------------------------------------------------
0.253E+02 -.480E+02 -.397E+02 -.256E-12 0.313E-12 -.625E-12 -.253E+02 0.480E+02 0.398E+02 0.125E-02 -.476E-02 0.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44474 10.54604 4.86362 0.050887 -0.085873 0.009335
7.99429 7.92685 4.15802 0.012268 -0.077611 0.026905
4.09746 9.10552 3.39715 -0.015453 -0.013653 -0.024956
19.54857 12.83551 7.30109 0.511961 0.291846 0.224624
16.90605 11.71526 7.78234 -1.834790 -0.999161 -1.604193
17.87871 15.52975 7.30779 0.055045 -0.082645 -0.036820
8.05069 9.78957 4.25554 0.100272 -0.005518 -0.161956
5.04782 10.69591 3.65437 -0.017989 -0.040041 0.144859
10.78059 10.79510 5.40061 -0.698198 -0.139228 -0.356397
13.26225 9.40150 5.16462 0.667943 1.564206 0.731025
11.21245 8.42494 7.28364 -0.227527 -0.181972 -0.253987
18.39216 11.57222 6.72783 -0.645280 -0.195555 -0.940008
19.32845 14.54313 6.61823 0.115825 0.150254 0.007708
19.10831 8.44965 6.55816 0.237448 -0.111557 -0.465842
17.16355 6.41524 5.49811 -0.540782 0.161203 -0.719544
16.95910 7.33303 8.38049 0.984846 -0.193302 0.802588
8.41838 10.38277 2.75355 0.093878 0.015848 0.070310
9.23335 10.23078 5.31774 -0.268809 0.023457 0.100238
5.76170 11.24640 2.24869 -0.178213 0.182858 -0.349359
3.98403 11.88756 4.10567 -0.316965 0.191900 0.074967
17.94533 11.72247 5.09608 0.727070 0.497498 0.599987
18.86504 10.01586 6.96012 0.265581 0.107689 0.089221
19.17262 14.29879 4.96720 0.072408 -0.002973 0.120314
20.74610 15.39173 6.84524 -0.081154 -0.264740 -0.479180
11.75676 9.48872 6.00667 -0.105985 -0.402168 -0.048141
10.33520 9.18377 8.56112 0.424129 0.102621 0.161557
13.42363 11.22751 4.87368 5.563504 -1.536244 0.178024
17.73888 7.40330 6.80197 0.070544 0.378273 0.595878
18.09282 7.71826 9.68109 -2.221142 0.169827 -1.328236
18.15063 5.15345 4.87828 0.360364 -0.689823 0.540109
6.09865 9.97242 5.73937 -0.024102 0.037576 0.061048
6.69737 11.56153 5.21702 -0.059944 -0.012902 0.007672
7.69278 10.85903 2.30458 -0.070972 -0.004231 0.007880
7.83383 7.44732 5.13166 -0.046495 0.007098 0.127912
8.94115 7.53092 3.76157 0.016796 0.048704 -0.058397
7.18972 7.59950 3.48332 -0.012915 -0.020165 -0.043557
3.30335 9.25152 2.64742 0.008530 -0.058234 0.009980
3.62362 8.76874 4.33512 0.030179 0.009902 -0.063270
4.75516 8.29623 3.04538 -0.034420 -0.000588 -0.005388
5.18598 11.70276 1.60351 0.211979 -0.167526 0.236257
3.12526 11.63877 4.48580 0.149743 0.004260 -0.072342
11.26865 11.18517 4.06797 -0.352478 0.019631 -0.202004
10.76954 11.95627 6.32113 0.039599 0.113163 0.183644
14.19749 8.60236 6.09605 -0.236245 0.445875 -0.455388
13.45946 8.89343 3.79684 -0.302331 -0.392476 -0.305801
10.28013 7.43591 6.66586 -0.010564 -0.073728 0.151973
12.42366 7.75161 7.83428 -0.019198 0.043284 0.049321
9.40188 9.52733 8.37410 -0.284154 0.042701 -0.068872
10.81445 9.82199 9.20018 -0.049151 -0.134396 -0.090912
14.66444 11.24015 4.69723 -4.146318 0.398258 0.404614
13.38730 11.62717 5.83318 0.165571 0.080942 -0.198666
19.30826 12.81788 8.38072 0.428508 0.168000 -0.040416
20.57481 12.50355 7.13029 0.439515 0.185914 0.094266
18.42326 12.47549 4.64307 -0.540334 -0.561393 0.498442
16.80688 11.62506 8.87777 0.389238 0.155573 -0.342412
16.66124 10.65106 7.33395 -1.033990 1.550531 0.924772
16.21260 12.52414 7.33981 0.590752 -1.276597 0.713732
17.84658 16.53654 6.85866 0.054109 -0.034319 0.036005
17.93480 15.64511 8.40345 0.047105 0.002961 -0.068816
16.91148 15.05412 7.08335 0.055494 -0.065099 -0.018817
19.41159 15.03494 4.38512 0.010078 0.083629 -0.074556
20.74748 16.05860 7.53282 0.039272 0.463085 0.402136
19.43667 8.36056 5.08412 -0.032586 -0.053161 0.269027
20.28747 8.05676 7.37371 0.019781 -0.167041 0.016989
15.89567 5.79911 5.98721 0.029424 -0.022680 0.060966
16.90047 7.28615 4.30210 0.035861 -0.092157 0.144576
15.85598 8.31008 8.56179 -0.067517 0.067021 -0.125562
16.48715 5.92418 8.58830 -0.013961 0.172198 -0.068274
18.21816 8.67634 9.93562 0.206766 0.666513 0.291316
18.84829 7.14013 9.91745 1.348613 -0.931935 0.397874
18.90431 5.38636 4.23743 0.050428 0.019273 -0.061392
18.44364 4.37920 5.50010 -0.191353 0.467119 -0.434592
-----------------------------------------------------------------------------------
total drift: 0.035495 -0.007274 0.037048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.0897920762 eV
energy without entropy= -381.1417743845 energy(sigma->0) = -381.10711951
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.498 0.013 2.183
2 0.673 1.507 0.017 2.197
3 0.671 1.504 0.017 2.192
4 0.677 1.522 0.014 2.212
5 0.667 1.468 0.015 2.150
6 0.671 1.499 0.017 2.186
7 0.667 0.963 0.336 1.966
8 0.673 0.967 0.325 1.965
9 0.683 0.976 0.274 1.933
10 0.685 0.952 0.209 1.846
11 0.680 0.984 0.236 1.899
12 0.668 0.977 0.349 1.994
13 0.671 0.956 0.317 1.944
14 0.672 0.962 0.277 1.911
15 0.679 0.990 0.245 1.914
16 0.678 0.961 0.221 1.860
17 1.243 2.951 0.010 4.205
18 1.236 2.975 0.005 4.216
19 1.242 2.949 0.010 4.201
20 1.244 2.948 0.010 4.202
21 1.246 2.917 0.010 4.172
22 1.233 2.987 0.004 4.224
23 1.242 2.952 0.010 4.204
24 1.245 2.950 0.011 4.206
25 0.976 2.206 0.006 3.189
26 0.965 2.231 0.014 3.211
27 1.018 2.026 0.014 3.058
28 0.975 2.200 0.006 3.180
29 0.960 2.256 0.015 3.230
30 0.967 2.224 0.014 3.205
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.153 0.001 0.000 0.153
43 0.154 0.001 0.000 0.154
44 0.146 0.001 0.000 0.146
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.121 0.001 0.000 0.123
51 0.159 0.004 0.000 0.163
52 0.158 0.002 0.000 0.161
53 0.161 0.002 0.000 0.163
54 0.143 0.005 0.000 0.149
55 0.159 0.002 0.000 0.161
56 0.148 0.002 0.000 0.150
57 0.151 0.002 0.000 0.153
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.159 0.006 0.000 0.165
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.152
68 0.150 0.001 0.000 0.151
69 0.166 0.004 0.000 0.170
70 0.171 0.005 0.000 0.176
71 0.161 0.004 0.000 0.165
72 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 33.11 55.56 3.03 91.70
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 696.705
User time (sec): 621.366
System time (sec): 75.339
Elapsed time (sec): 698.940
Maximum memory used (kb): 1303112.
Average memory used (kb): N/A
Minor page faults: 400778
Major page faults: 0
Voluntary context switches: 13174