iterations/neb0_image03_iter66_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 11:48:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.558 0.580 0.505- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.603 0.775 0.497- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.64 25 1.75
10 0.441 0.475 0.346- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.574 0.453- 22 1.64 21 1.66 5 1.87 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.644 0.422 0.448- 64 1.48 63 1.50 22 1.64 28 1.75
15 0.578 0.321 0.377- 65 1.49 66 1.49 28 1.73 30 1.74
16 0.573 0.366 0.573- 67 1.50 68 1.50 29 1.68 28 1.79
17 0.274 0.521 0.173- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.64 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.64 12 1.64
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.97 13 1.67
25 0.388 0.477 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.349- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.464- 15 1.73 14 1.75 16 1.79
29 0.608 0.385 0.657- 69 1.02 70 1.03 16 1.68
30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.74
31 0.197 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.240- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.151 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.562 0.260- 9 1.49
43 0.352 0.599 0.411- 9 1.49
44 0.466 0.424 0.399- 10 1.50
45 0.443 0.455 0.250- 10 1.49
46 0.336 0.374 0.433- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.569 0.307- 27 1.02
51 0.465 0.579 0.409- 27 1.02
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.11
54 0.622 0.624 0.319- 21 0.98
55 0.558 0.572 0.577- 5 1.10
56 0.537 0.540 0.475- 5 1.10
57 0.542 0.628 0.491- 5 1.10
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.570- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.515- 24 0.97
63 0.655 0.416 0.351- 14 1.50
64 0.683 0.401 0.502- 14 1.48
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.364 0.297- 15 1.49
67 0.535 0.414 0.579- 16 1.50
68 0.556 0.295 0.584- 16 1.50
69 0.614 0.433 0.674- 29 1.02
70 0.635 0.356 0.672- 29 1.03
71 0.637 0.268 0.293- 30 1.02
72 0.622 0.219 0.378- 30 1.01
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)
0.208300660 0.528123020 0.313673650
0.259519440 0.397205600 0.266464010
0.129532450 0.457249620 0.215264830
0.653750200 0.638751060 0.498352060
0.557678330 0.579848390 0.504797720
0.602619650 0.775113690 0.497459500
0.261743800 0.490292450 0.271885520
0.161435580 0.536618400 0.233153110
0.353173360 0.540819720 0.348891940
0.441473410 0.474965210 0.346269360
0.367587630 0.422916790 0.473034960
0.614070610 0.574383890 0.452670520
0.650674890 0.725127230 0.453150320
0.643600370 0.421655480 0.448130210
0.578036020 0.320715160 0.377169380
0.573442050 0.365509100 0.573039820
0.273922420 0.520970800 0.172506090
0.302007260 0.511865650 0.342175610
0.185686800 0.562913010 0.138827350
0.126307950 0.597510700 0.261924510
0.608653220 0.583098290 0.343200760
0.634168630 0.499893970 0.475132710
0.647302750 0.713332540 0.342712060
0.697862090 0.767377910 0.469388790
0.387728330 0.477479860 0.390279660
0.338205960 0.460559330 0.558335010
0.461778070 0.555844720 0.348989330
0.597817970 0.369199640 0.464204960
0.608165350 0.384708550 0.656907220
0.612383580 0.256906300 0.337766180
0.196573480 0.500044920 0.372550160
0.216184230 0.579075990 0.337240980
0.248947040 0.543696670 0.143274420
0.254039600 0.373988440 0.331985410
0.291090090 0.377816380 0.239595390
0.232689290 0.380799480 0.221332850
0.103132470 0.464007580 0.165016340
0.113687550 0.440021050 0.277414320
0.151495370 0.416836900 0.191870700
0.166934540 0.586079400 0.096098050
0.097766160 0.584552630 0.286704760
0.370050390 0.561570970 0.259681180
0.351851490 0.599074590 0.410882020
0.466488160 0.423914470 0.399462510
0.443201430 0.455334960 0.250308960
0.336290890 0.373901570 0.432523110
0.407101790 0.388863530 0.511880100
0.306602730 0.476802750 0.546533400
0.353819180 0.491761010 0.601729250
0.487211390 0.568808450 0.307437000
0.465347850 0.578998590 0.409060350
0.649379370 0.639980850 0.571374120
0.688030820 0.620749750 0.485929600
0.622256250 0.623951250 0.319282160
0.558172850 0.572162800 0.577495770
0.536957390 0.540336740 0.475001160
0.541910170 0.628257480 0.490902950
0.601599940 0.825610340 0.468314090
0.604860960 0.780732610 0.570377110
0.570512600 0.750903820 0.482937030
0.654103310 0.750988610 0.304303550
0.697916770 0.802105020 0.514568970
0.654637690 0.416245350 0.350686550
0.682571980 0.400908290 0.502429080
0.536312430 0.289060500 0.410435460
0.569884440 0.363689920 0.297491840
0.535086400 0.413571480 0.579383600
0.556416110 0.295228050 0.583769960
0.614227290 0.433340280 0.673605870
0.635341620 0.355768880 0.672012100
0.636818620 0.268275510 0.293393450
0.621547130 0.218528750 0.377775250
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)
0.20830066 0.52812302 0.31367365
0.25951944 0.39720560 0.26646401
0.12953245 0.45724962 0.21526483
0.65375020 0.63875106 0.49835206
0.55767833 0.57984839 0.50479772
0.60261965 0.77511369 0.49745950
0.26174380 0.49029245 0.27188552
0.16143558 0.53661840 0.23315311
0.35317336 0.54081972 0.34889194
0.44147341 0.47496521 0.34626936
0.36758763 0.42291679 0.47303496
0.61407061 0.57438389 0.45267052
0.65067489 0.72512723 0.45315032
0.64360037 0.42165548 0.44813021
0.57803602 0.32071516 0.37716938
0.57344205 0.36550910 0.57303982
0.27392242 0.52097080 0.17250609
0.30200726 0.51186565 0.34217561
0.18568680 0.56291301 0.13882735
0.12630795 0.59751070 0.26192451
0.60865322 0.58309829 0.34320076
0.63416863 0.49989397 0.47513271
0.64730275 0.71333254 0.34271206
0.69786209 0.76737791 0.46938879
0.38772833 0.47747986 0.39027966
0.33820596 0.46055933 0.55833501
0.46177807 0.55584472 0.34898933
0.59781797 0.36919964 0.46420496
0.60816535 0.38470855 0.65690722
0.61238358 0.25690630 0.33776618
0.19657348 0.50004492 0.37255016
0.21618423 0.57907599 0.33724098
0.24894704 0.54369667 0.14327442
0.25403960 0.37398844 0.33198541
0.29109009 0.37781638 0.23959539
0.23268929 0.38079948 0.22133285
0.10313247 0.46400758 0.16501634
0.11368755 0.44002105 0.27741432
0.15149537 0.41683690 0.19187070
0.16693454 0.58607940 0.09609805
0.09776616 0.58455263 0.28670476
0.37005039 0.56157097 0.25968118
0.35185149 0.59907459 0.41088202
0.46648816 0.42391447 0.39946251
0.44320143 0.45533496 0.25030896
0.33629089 0.37390157 0.43252311
0.40710179 0.38886353 0.51188010
0.30660273 0.47680275 0.54653340
0.35381918 0.49176101 0.60172925
0.48721139 0.56880845 0.30743700
0.46534785 0.57899859 0.40906035
0.64937937 0.63998085 0.57137412
0.68803082 0.62074975 0.48592960
0.62225625 0.62395125 0.31928216
0.55817285 0.57216280 0.57749577
0.53695739 0.54033674 0.47500116
0.54191017 0.62825748 0.49090295
0.60159994 0.82561034 0.46831409
0.60486096 0.78073261 0.57037711
0.57051260 0.75090382 0.48293703
0.65410331 0.75098861 0.30430355
0.69791677 0.80210502 0.51456897
0.65463769 0.41624535 0.35068655
0.68257198 0.40090829 0.50242908
0.53631243 0.28906050 0.41043546
0.56988444 0.36368992 0.29749184
0.53508640 0.41357148 0.57938360
0.55641611 0.29522805 0.58376996
0.61422729 0.43334028 0.67360587
0.63534162 0.35576888 0.67201210
0.63681862 0.26827551 0.29339345
0.62154713 0.21852875 0.37777525
position of ions in cartesian coordinates (Angst):
6.24901980 10.56246040 4.70510475
7.78558320 7.94411200 3.99696015
3.88597350 9.14499240 3.22897245
19.61250600 12.77502120 7.47528090
16.73034990 11.59696780 7.57196580
18.07858950 15.50227380 7.46189250
7.85231400 9.80584900 4.07828280
4.84306740 10.73236800 3.49729665
10.59520080 10.81639440 5.23337910
13.24420230 9.49930420 5.19404040
11.02762890 8.45833580 7.09552440
18.42211830 11.48767780 6.79005780
19.52024670 14.50254460 6.79725480
19.30801110 8.43310960 6.72195315
17.34108060 6.41430320 5.65754070
17.20326150 7.31018200 8.59559730
8.21767260 10.41941600 2.58759135
9.06021780 10.23731300 5.13263415
5.57060400 11.25826020 2.08241025
3.78923850 11.95021400 3.92886765
18.25959660 11.66196580 5.14801140
19.02505890 9.99787940 7.12699065
19.41908250 14.26665080 5.14068090
20.93586270 15.34755820 7.04083185
11.63184990 9.54959720 5.85419490
10.14617880 9.21118660 8.37502515
13.85334210 11.11689440 5.23483995
17.93453910 7.38399280 6.96307440
18.24496050 7.69417100 9.85360830
18.37150740 5.13812600 5.06649270
5.89720440 10.00089840 5.58825240
6.48552690 11.58151980 5.05861470
7.46841120 10.87393340 2.14911630
7.62118800 7.47976880 4.97978115
8.73270270 7.55632760 3.59393085
6.98067870 7.61598960 3.31999275
3.09397410 9.28015160 2.47524510
3.41062650 8.80042100 4.16121480
4.54486110 8.33673800 2.87806050
5.00803620 11.72158800 1.44147075
2.93298480 11.69105260 4.30057140
11.10151170 11.23141940 3.89521770
10.55554470 11.98149180 6.16323030
13.99464480 8.47828940 5.99193765
13.29604290 9.10669920 3.75463440
10.08872670 7.47803140 6.48784665
12.21305370 7.77727060 7.67820150
9.19808190 9.53605500 8.19800100
10.61457540 9.83522020 9.02593875
14.61634170 11.37616900 4.61155500
13.96043550 11.57997180 6.13590525
19.48138110 12.79961700 8.57061180
20.64092460 12.41499500 7.28894400
18.66768750 12.47902500 4.78923240
16.74518550 11.44325600 8.66243655
16.10872170 10.80673480 7.12501740
16.25730510 12.56514960 7.36354425
18.04799820 16.51220680 7.02471135
18.14582880 15.61465220 8.55565665
17.11537800 15.01807640 7.24405545
19.62309930 15.01977220 4.56455325
20.93750310 16.04210040 7.71853455
19.63913070 8.32490700 5.26029825
20.47715940 8.01816580 7.53643620
16.08937290 5.78121000 6.15653190
17.09653320 7.27379840 4.46237760
16.05259200 8.27142960 8.69075400
16.69248330 5.90456100 8.75654940
18.42681870 8.66680560 10.10408805
19.06024860 7.11537760 10.08018150
19.10455860 5.36551020 4.40090175
18.64641390 4.37057500 5.66662875
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2380
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448558E+04 (-0.4419801E+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 = 14164.52431358
-Hartree energ DENC = -19682.37553721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81228532
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00567394
eigenvalues EBANDS = -1103.24689201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.55844793 eV
energy without entropy = 1448.56412187 energy(sigma->0) = 1448.56033924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224258E+04 (-0.1148317E+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 = 14164.52431358
-Hartree energ DENC = -19682.37553721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81228532
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04214495
eigenvalues EBANDS = -2327.55259309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.30056574 eV
energy without entropy = 224.25842079 energy(sigma->0) = 224.28651742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5869052E+03 (-0.5835012E+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 = 14164.52431358
-Hartree energ DENC = -19682.37553721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81228532
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02877148
eigenvalues EBANDS = -2914.44443587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.60465051 eV
energy without entropy = -362.63342199 energy(sigma->0) = -362.61424100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7080460E+02 (-0.7057130E+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 = 14164.52431358
-Hartree energ DENC = -19682.37553721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81228532
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03759395
eigenvalues EBANDS = -2985.25785511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.40924728 eV
energy without entropy = -433.44684123 energy(sigma->0) = -433.42177860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1598420E+01 (-0.1595759E+01)
number of electron 183.9999898 magnetization
augmentation part 8.2854790 magnetization
Broyden mixing:
rms(total) = 0.42642E+01 rms(broyden)= 0.42617E+01
rms(prec ) = 0.44243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -19682.37553721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81228532
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03796855
eigenvalues EBANDS = -2986.85664982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00766740 eV
energy without entropy = -435.04563595 energy(sigma->0) = -435.02032358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597293E+02 (-0.1483609E+02)
number of electron 183.9999919 magnetization
augmentation part 6.3902563 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20111.33630555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12354471
PAW double counting = 10131.47913914 -9985.99180290
entropy T*S EENTRO = 0.03763956
eigenvalues EBANDS = -2532.11297350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03473936 eV
energy without entropy = -389.07237892 energy(sigma->0) = -389.04728588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3480851E+01 (-0.1326450E+01)
number of electron 183.9999921 magnetization
augmentation part 6.0995084 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20254.11905412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33313190
PAW double counting = 15035.27184506 -14890.50554171
entropy T*S EENTRO = 0.02546665
eigenvalues EBANDS = -2393.32575563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55388868 eV
energy without entropy = -385.57935532 energy(sigma->0) = -385.56237756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1479951E+01 (-0.2103010E+00)
number of electron 183.9999921 magnetization
augmentation part 6.1936221 magnetization
Broyden mixing:
rms(total) = 0.42701E+00 rms(broyden)= 0.42696E+00
rms(prec ) = 0.44587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
2.2778 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20327.65925529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33012862
PAW double counting = 17263.74589791 -17119.19220165
entropy T*S EENTRO = 0.03192339
eigenvalues EBANDS = -2322.09644959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07393743 eV
energy without entropy = -384.10586082 energy(sigma->0) = -384.08457856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5739397E+00 (-0.6777437E-01)
number of electron 183.9999920 magnetization
augmentation part 6.1666897 magnetization
Broyden mixing:
rms(total) = 0.98462E-01 rms(broyden)= 0.98374E-01
rms(prec ) = 0.11862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
2.3026 1.1320 0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20411.18188273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52282298
PAW double counting = 18950.43599152 -18806.18691142
entropy T*S EENTRO = 0.03621695
eigenvalues EBANDS = -2241.89225421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49999773 eV
energy without entropy = -383.53621468 energy(sigma->0) = -383.51207005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5448897E-01 (-0.9798174E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1572177 magnetization
Broyden mixing:
rms(total) = 0.74576E-01 rms(broyden)= 0.74519E-01
rms(prec ) = 0.91593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
2.2714 1.3202 1.0094 1.0094 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20431.20704187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05058099
PAW double counting = 19018.32953216 -18874.04628854
entropy T*S EENTRO = 0.03867282
eigenvalues EBANDS = -2222.37698350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44550876 eV
energy without entropy = -383.48418158 energy(sigma->0) = -383.45839970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2042649E-01 (-0.7842086E-02)
number of electron 183.9999921 magnetization
augmentation part 6.1522848 magnetization
Broyden mixing:
rms(total) = 0.75275E-01 rms(broyden)= 0.75147E-01
rms(prec ) = 0.91777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.0055 2.0055 1.1068 1.1068 0.7839 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20443.78687197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27533431
PAW double counting = 19020.13846600 -18875.80750229
entropy T*S EENTRO = 0.03846544
eigenvalues EBANDS = -2210.04899295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42508228 eV
energy without entropy = -383.46354771 energy(sigma->0) = -383.43790409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1932885E-01 (-0.1510666E-01)
number of electron 183.9999920 magnetization
augmentation part 6.1544509 magnetization
Broyden mixing:
rms(total) = 0.56644E-01 rms(broyden)= 0.56413E-01
rms(prec ) = 0.70321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.2869 2.2869 1.1582 1.1582 0.9823 0.6547 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20458.48693470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50238072
PAW double counting = 19003.77724082 -18859.39314844
entropy T*S EENTRO = 0.03958942
eigenvalues EBANDS = -2195.61090041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40575342 eV
energy without entropy = -383.44534284 energy(sigma->0) = -383.41894989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1503214E-01 (-0.5102754E-02)
number of electron 183.9999921 magnetization
augmentation part 6.1534925 magnetization
Broyden mixing:
rms(total) = 0.40928E-01 rms(broyden)= 0.40822E-01
rms(prec ) = 0.50860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.5019 2.5019 1.0652 1.0652 0.9866 0.9866 0.3784 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20474.94009590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78975515
PAW double counting = 19006.87413638 -18862.45609163
entropy T*S EENTRO = 0.03826686
eigenvalues EBANDS = -2179.46271131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39072128 eV
energy without entropy = -383.42898814 energy(sigma->0) = -383.40347690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2045876E-02 (-0.9576675E-03)
number of electron 183.9999920 magnetization
augmentation part 6.1492499 magnetization
Broyden mixing:
rms(total) = 0.28162E-01 rms(broyden)= 0.28044E-01
rms(prec ) = 0.37043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
3.0463 2.5665 1.0887 1.0887 1.0601 1.0601 0.8246 0.3480 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20484.80952749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93573896
PAW double counting = 18992.41175973 -18847.98012965
entropy T*S EENTRO = 0.03818720
eigenvalues EBANDS = -2169.75072334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38867540 eV
energy without entropy = -383.42686261 energy(sigma->0) = -383.40140447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2910389E-02 (-0.9774367E-03)
number of electron 183.9999921 magnetization
augmentation part 6.1475607 magnetization
Broyden mixing:
rms(total) = 0.19369E-01 rms(broyden)= 0.19293E-01
rms(prec ) = 0.25550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
3.3685 2.4944 1.2971 1.2971 1.0027 1.0027 0.8990 0.8990 0.3547 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20497.49004191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08756680
PAW double counting = 18971.35284876 -18826.90081239
entropy T*S EENTRO = 0.03708973
eigenvalues EBANDS = -2157.24425597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39158579 eV
energy without entropy = -383.42867553 energy(sigma->0) = -383.40394904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1083130E-01 (-0.5623135E-03)
number of electron 183.9999921 magnetization
augmentation part 6.1472918 magnetization
Broyden mixing:
rms(total) = 0.11835E-01 rms(broyden)= 0.11783E-01
rms(prec ) = 0.16002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
4.0563 2.4716 1.9183 1.1321 1.1321 1.0006 1.0006 0.8256 0.8256 0.3690
0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20506.66231757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16589618
PAW double counting = 18959.53807815 -18815.08384488
entropy T*S EENTRO = 0.03767200
eigenvalues EBANDS = -2148.16392014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40241709 eV
energy without entropy = -383.44008909 energy(sigma->0) = -383.41497442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1061136E-01 (-0.2700064E-03)
number of electron 183.9999921 magnetization
augmentation part 6.1471980 magnetization
Broyden mixing:
rms(total) = 0.57788E-02 rms(broyden)= 0.57653E-02
rms(prec ) = 0.84277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
5.0874 2.4696 2.4696 1.1413 1.1413 1.0758 1.0758 0.8546 0.8546 0.8171
0.3689 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20514.49357941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20648155
PAW double counting = 18945.11984000 -18800.66075891
entropy T*S EENTRO = 0.03743856
eigenvalues EBANDS = -2140.38846941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41302844 eV
energy without entropy = -383.45046700 energy(sigma->0) = -383.42550796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9075145E-02 (-0.1195386E-03)
number of electron 183.9999921 magnetization
augmentation part 6.1476871 magnetization
Broyden mixing:
rms(total) = 0.54858E-02 rms(broyden)= 0.54787E-02
rms(prec ) = 0.67956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
5.4683 2.5035 2.5035 1.3078 1.3078 0.9718 0.9718 1.0099 0.8950 0.8950
0.7813 0.3443 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20518.85000206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22282297
PAW double counting = 18944.61715446 -18800.15695840
entropy T*S EENTRO = 0.03757010
eigenvalues EBANDS = -2136.05870983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42210359 eV
energy without entropy = -383.45967369 energy(sigma->0) = -383.43462695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7760096E-02 (-0.4462466E-04)
number of electron 183.9999921 magnetization
augmentation part 6.1472853 magnetization
Broyden mixing:
rms(total) = 0.29411E-02 rms(broyden)= 0.29384E-02
rms(prec ) = 0.39551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
6.3519 3.2457 2.3999 2.2305 1.2452 1.2452 1.0124 1.0124 0.8742 0.8742
0.8072 0.8072 0.3443 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20520.27729463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21815531
PAW double counting = 18951.28862275 -18806.82818926
entropy T*S EENTRO = 0.03749945
eigenvalues EBANDS = -2134.63467649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42986369 eV
energy without entropy = -383.46736314 energy(sigma->0) = -383.44236350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8390837E-02 (-0.6288026E-04)
number of electron 183.9999921 magnetization
augmentation part 6.1468396 magnetization
Broyden mixing:
rms(total) = 0.24667E-02 rms(broyden)= 0.24628E-02
rms(prec ) = 0.28733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
6.9797 3.3592 2.2866 2.2866 1.2118 1.2118 0.9975 0.9975 0.9414 0.9414
0.8441 0.7879 0.7879 0.3443 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20521.63288589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20678716
PAW double counting = 18960.50334381 -18816.04272781
entropy T*S EENTRO = 0.03744757
eigenvalues EBANDS = -2133.27623854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43825452 eV
energy without entropy = -383.47570209 energy(sigma->0) = -383.45073704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1070143E-02 (-0.4112060E-05)
number of electron 183.9999921 magnetization
augmentation part 6.1468857 magnetization
Broyden mixing:
rms(total) = 0.18644E-02 rms(broyden)= 0.18640E-02
rms(prec ) = 0.22335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
7.1561 3.5244 2.2536 2.2536 1.3055 1.3055 1.1473 1.1473 1.0209 1.0209
0.8463 0.8463 0.7984 0.7984 0.3697 0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20521.87955148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20482377
PAW double counting = 18958.88282340 -18814.42176588
entropy T*S EENTRO = 0.03745748
eigenvalues EBANDS = -2133.02913113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43932467 eV
energy without entropy = -383.47678214 energy(sigma->0) = -383.45181049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2282145E-02 (-0.1478351E-04)
number of electron 183.9999921 magnetization
augmentation part 6.1472119 magnetization
Broyden mixing:
rms(total) = 0.11613E-02 rms(broyden)= 0.11588E-02
rms(prec ) = 0.13960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
7.4765 3.9319 2.3482 2.3482 1.3894 1.3894 1.0698 1.0698 1.0581 1.0581
0.9027 0.9027 0.8225 0.8225 0.7663 0.3443 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20521.99365577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19880832
PAW double counting = 18957.48296876 -18813.02188558
entropy T*S EENTRO = 0.03750520
eigenvalues EBANDS = -2132.91136691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44160681 eV
energy without entropy = -383.47911201 energy(sigma->0) = -383.45410854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9849122E-03 (-0.2721359E-05)
number of electron 183.9999921 magnetization
augmentation part 6.1471095 magnetization
Broyden mixing:
rms(total) = 0.11431E-02 rms(broyden)= 0.11420E-02
rms(prec ) = 0.13213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
7.8581 4.0934 2.5814 2.5814 1.7664 1.3892 1.1292 1.1292 1.0238 1.0238
0.8805 0.8805 0.8998 0.8998 0.8484 0.8484 0.3443 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20522.14065423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19906631
PAW double counting = 18958.81729635 -18814.35659585
entropy T*S EENTRO = 0.03751205
eigenvalues EBANDS = -2132.76523554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44259172 eV
energy without entropy = -383.48010377 energy(sigma->0) = -383.45509574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7975458E-03 (-0.4487252E-05)
number of electron 183.9999921 magnetization
augmentation part 6.1470255 magnetization
Broyden mixing:
rms(total) = 0.39408E-03 rms(broyden)= 0.39178E-03
rms(prec ) = 0.51553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7410
8.0998 4.9462 2.6110 2.6110 2.0429 1.1365 1.1365 1.2870 1.2870 1.0737
1.0737 0.8609 0.8609 0.8826 0.8273 0.8142 0.8142 0.3443 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20522.21503883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19804291
PAW double counting = 18957.88466617 -18813.42373657
entropy T*S EENTRO = 0.03747841
eigenvalues EBANDS = -2132.69082054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44338927 eV
energy without entropy = -383.48086768 energy(sigma->0) = -383.45588207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3362151E-03 (-0.8725173E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1469846 magnetization
Broyden mixing:
rms(total) = 0.25164E-03 rms(broyden)= 0.25124E-03
rms(prec ) = 0.34111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
8.4441 5.1507 2.9134 2.5363 1.7635 1.1392 1.1392 1.5163 1.5163 0.3443
0.3697 1.0435 1.0435 1.1478 0.8546 0.8546 0.8148 0.8148 0.9128 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20522.24884612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19809971
PAW double counting = 18958.23046994 -18813.76980826
entropy T*S EENTRO = 0.03748402
eigenvalues EBANDS = -2132.65714395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44372548 eV
energy without entropy = -383.48120951 energy(sigma->0) = -383.45622016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1853358E-03 (-0.6361637E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1469914 magnetization
Broyden mixing:
rms(total) = 0.22789E-03 rms(broyden)= 0.22763E-03
rms(prec ) = 0.28387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7732
8.4206 5.6413 3.0526 2.4782 1.9410 1.9410 1.1066 1.1066 1.2850 1.2850
0.3443 0.3697 1.0623 1.0623 1.0896 0.8567 0.8567 0.8327 0.8327 0.8357
0.8357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20522.28562538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19830652
PAW double counting = 18957.98615690 -18813.52534984
entropy T*S EENTRO = 0.03748845
eigenvalues EBANDS = -2132.62090664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44391082 eV
energy without entropy = -383.48139927 energy(sigma->0) = -383.45640697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9873468E-04 (-0.3041294E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1469814 magnetization
Broyden mixing:
rms(total) = 0.12320E-03 rms(broyden)= 0.12305E-03
rms(prec ) = 0.16278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
8.6268 5.8181 3.3928 2.4428 2.4428 1.6963 1.6963 1.1278 1.1278 0.3443
0.3697 1.2336 1.2336 1.0446 1.0446 1.1127 0.8545 0.8545 0.8192 0.8192
0.8853 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20522.28877556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19822978
PAW double counting = 18957.98136696 -18813.52057288
entropy T*S EENTRO = 0.03748267
eigenvalues EBANDS = -2132.61775970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44400955 eV
energy without entropy = -383.48149222 energy(sigma->0) = -383.45650378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6935056E-04 (-0.2720100E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1469805 magnetization
Broyden mixing:
rms(total) = 0.13298E-03 rms(broyden)= 0.13291E-03
rms(prec ) = 0.14879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
8.7139 6.1220 3.7522 2.5158 2.3323 1.9842 1.5952 1.1034 1.1034 1.3094
1.3094 1.2772 1.0712 1.0712 0.3443 0.3697 0.8590 0.8590 0.8373 0.8373
0.8918 0.8328 0.8328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20522.30269245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19822945
PAW double counting = 18957.91996320 -18813.45916220
entropy T*S EENTRO = 0.03748122
eigenvalues EBANDS = -2132.60391730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44407890 eV
energy without entropy = -383.48156013 energy(sigma->0) = -383.45657265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2323510E-04 (-0.1212598E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1469776 magnetization
Broyden mixing:
rms(total) = 0.10847E-03 rms(broyden)= 0.10841E-03
rms(prec ) = 0.11929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
8.7261 6.5708 4.1355 2.7672 2.3574 2.1248 1.6826 1.6826 1.1160 1.1160
1.3731 1.3731 0.3443 0.3697 1.0635 1.0635 0.8570 0.8570 0.9787 0.9787
0.8216 0.8216 0.8341 0.8341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20522.30864801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19820248
PAW double counting = 18957.92092843 -18813.46012165
entropy T*S EENTRO = 0.03748163
eigenvalues EBANDS = -2132.59796419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44410214 eV
energy without entropy = -383.48158377 energy(sigma->0) = -383.45659602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1490879E-04 (-0.1062358E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1469862 magnetization
Broyden mixing:
rms(total) = 0.78685E-04 rms(broyden)= 0.78565E-04
rms(prec ) = 0.84557E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8565
8.8057 6.6651 4.3664 2.7602 2.3824 2.0727 2.0727 1.1105 1.1105 1.4404
1.4404 1.3904 0.3443 0.3697 1.0730 1.0730 0.8568 0.8568 0.9993 0.9993
0.8308 0.8308 0.8645 0.8645 0.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20522.31165550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19811978
PAW double counting = 18957.88508212 -18813.42426078
entropy T*S EENTRO = 0.03748529
eigenvalues EBANDS = -2132.59490715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44411705 eV
energy without entropy = -383.48160234 energy(sigma->0) = -383.45661215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4981986E-05 (-0.4025842E-07)
number of electron 183.9999921 magnetization
augmentation part 6.1469862 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14164.52431358
-Hartree energ DENC = -20522.31302839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19810419
PAW double counting = 18957.87077366 -18813.40994797
entropy T*S EENTRO = 0.03748472
eigenvalues EBANDS = -2132.59352742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44412203 eV
energy without entropy = -383.48160675 energy(sigma->0) = -383.45661694
--------------------------------------------------------------------------------------------------------
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 -57.5576 2 -57.3920 3 -57.9629 4 -57.6829 5 -57.5611
6 -58.0406 7 -93.0356 8 -93.5007 9 -92.9553 10 -92.6939
11 -92.6981 12 -93.2037 13 -93.5945 14 -93.1925 15 -92.7418
16 -92.9535 17 -79.3426 18 -79.6425 19 -80.4133 20 -80.2288
21 -79.5293 22 -79.9134 23 -80.4990 24 -80.3047 25 -71.8706
26 -72.1341 27 -72.1404 28 -71.9580 29 -72.6397 30 -72.1767
31 -41.6814 32 -41.5909 33 -43.3971 34 -41.1947 35 -41.1511
36 -41.2464 37 -41.7569 38 -41.7943 39 -41.7252 40 -44.7352
41 -44.6780 42 -39.6497 43 -39.6755 44 -39.6025 45 -39.6876
46 -39.6726 47 -39.7615 48 -42.8387 49 -42.8731 50 -42.8001
51 -42.8557 52 -41.8132 53 -41.7072 54 -43.5623 55 -41.3882
56 -41.3169 57 -41.4762 58 -41.8274 59 -41.8633 60 -41.8035
61 -44.8263 62 -44.7310 63 -39.8602 64 -39.9765 65 -39.7902
66 -39.7334 67 -39.8018 68 -39.8436 69 -43.2987 70 -43.2577
71 -42.9175 72 -42.9764
E-fermi : -5.0985 XC(G=0): -1.0352 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0601 2.00000
2 -24.9900 2.00000
3 -24.5152 2.00000
4 -24.4401 2.00000
5 -24.2188 2.00000
6 -24.0082 2.00000
7 -23.7070 2.00000
8 -23.4889 2.00000
9 -20.8305 2.00000
10 -20.4323 2.00000
11 -20.3271 2.00000
12 -20.2407 2.00000
13 -19.5593 2.00000
14 -19.4234 2.00000
15 -17.3144 2.00000
16 -17.2155 2.00000
17 -16.8250 2.00000
18 -16.6904 2.00000
19 -16.4180 2.00000
20 -16.2578 2.00000
21 -13.7593 2.00000
22 -13.5612 2.00000
23 -13.4168 2.00000
24 -13.1763 2.00000
25 -12.8637 2.00000
26 -12.7253 2.00000
27 -12.5489 2.00000
28 -12.4833 2.00000
29 -12.2729 2.00000
30 -12.0715 2.00000
31 -11.7703 2.00000
32 -11.7083 2.00000
33 -11.5527 2.00000
34 -11.3495 2.00000
35 -11.2520 2.00000
36 -11.2031 2.00000
37 -10.6423 2.00000
38 -10.4650 2.00000
39 -10.2841 2.00000
40 -10.1550 2.00000
41 -10.0204 2.00000
42 -9.9167 2.00000
43 -9.8611 2.00000
44 -9.7741 2.00000
45 -9.6827 2.00000
46 -9.6409 2.00000
47 -9.5361 2.00000
48 -9.4862 2.00000
49 -9.4002 2.00000
50 -9.3412 2.00000
51 -9.3070 2.00000
52 -9.2529 2.00000
53 -9.1332 2.00000
54 -9.0934 2.00000
55 -9.0309 2.00000
56 -8.8898 2.00000
57 -8.8463 2.00000
58 -8.7055 2.00000
59 -8.6778 2.00000
60 -8.5766 2.00000
61 -8.4597 2.00000
62 -8.4125 2.00000
63 -8.2636 2.00000
64 -8.1442 2.00000
65 -8.1241 2.00000
66 -8.0293 2.00000
67 -7.9575 2.00000
68 -7.8726 2.00000
69 -7.8588 2.00000
70 -7.7837 2.00000
71 -7.5411 2.00000
72 -7.4550 2.00000
73 -7.4254 2.00000
74 -7.3288 2.00000
75 -7.2297 2.00000
76 -7.0667 2.00000
77 -7.0336 2.00000
78 -6.9950 2.00000
79 -6.9054 2.00000
80 -6.7921 2.00000
81 -6.7765 2.00000
82 -6.7188 2.00000
83 -6.6870 2.00000
84 -6.5245 2.00000
85 -6.1808 2.00000
86 -6.0935 2.00000
87 -5.9144 2.00000
88 -5.8056 2.00001
89 -5.6828 2.00029
90 -5.3230 2.06724
91 -5.2713 2.00938
92 -5.2395 1.92309
93 -0.8512 -0.00000
94 -0.7514 -0.00000
95 -0.4467 -0.00000
96 -0.3055 -0.00000
97 -0.1927 -0.00000
98 -0.1240 -0.00000
99 -0.0436 -0.00000
100 -0.0180 -0.00000
101 0.1650 -0.00000
102 0.2207 -0.00000
103 0.2783 0.00000
104 0.3604 0.00000
105 0.3880 0.00000
106 0.3938 0.00000
107 0.5020 0.00000
108 0.5103 0.00000
109 0.5550 0.00000
110 0.6194 0.00000
111 0.6351 0.00000
112 0.6526 0.00000
113 0.6849 0.00000
114 0.7093 0.00000
115 0.7598 0.00000
116 0.7692 0.00000
117 0.8050 0.00000
118 0.8218 0.00000
119 0.8393 0.00000
120 0.8616 0.00000
121 0.9040 0.00000
122 0.9181 0.00000
123 0.9396 0.00000
124 1.0525 0.00000
125 1.0633 0.00000
126 1.0796 0.00000
127 1.0950 0.00000
128 1.1156 0.00000
129 1.1672 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.266 -3.081 0.103 0.199 -0.037 0.015 0.031 -0.006
-3.081 1.334 -0.078 -0.158 0.037 -0.008 -0.017 0.004
0.103 -0.078 1.592 0.001 -0.007 0.137 -0.003 0.005
0.199 -0.158 0.001 1.587 0.000 -0.003 0.131 -0.002
-0.037 0.037 -0.007 0.000 1.604 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4982.91252 3844.02761 5337.57140 626.26887 -442.05366 1346.48437
Hartree 6976.87887 5968.92336 7576.51677 530.91014 -377.02471 1298.88997
E(xc) -723.86071 -724.07428 -723.94371 0.22910 -0.30009 -0.16402
Local -13951.02645-11801.09750-14882.69469 -1150.74974 798.76088 -2647.95259
n-local -65.26241 -62.70950 -64.37526 0.21226 0.48517 -0.55887
augment 10.95953 10.15472 10.09089 -0.31343 1.41201 -0.05928
Kinetic 2746.45777 2740.82788 2723.04026 -5.90958 18.93861 5.14129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1781240 -11.1849725 -11.0316097 0.6476253 0.2182248 1.7808559
in kB -1.8119066 -1.9911455 -1.9638439 0.1152901 0.0388483 0.3170274
external PRESSURE = -1.9222987 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
-----------------------------------------------------------------------------------------------
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-.360E+02 -.897E+02 -.717E+02 0.363E+02 0.956E+02 0.774E+02 -.262E+00 -.596E+01 -.572E+01 -.164E-04 0.769E-04 0.114E-03
-.459E+02 0.151E+02 0.513E+02 0.466E+02 -.152E+02 -.541E+02 -.665E+00 0.177E+00 0.295E+01 0.174E-04 -.133E-04 -.736E-05
-.710E+02 0.261E+02 -.191E+02 0.736E+02 -.270E+02 0.209E+02 -.247E+01 0.870E+00 -.170E+01 0.121E-04 -.196E-04 -.134E-04
0.374E+02 0.434E+02 -.553E+00 -.401E+02 -.448E+02 0.156E+01 0.263E+01 0.133E+01 -.993E+00 0.155E-04 -.952E-05 -.934E-05
0.691E+01 0.974E+00 0.520E+02 -.744E+01 0.785E+00 -.545E+02 0.533E+00 -.178E+01 0.248E+01 0.191E-04 -.196E-04 0.228E-05
0.378E+02 -.213E+01 -.273E+02 -.400E+02 0.397E+01 0.275E+02 0.236E+01 -.191E+01 -.183E+00 0.119E-04 -.918E-05 -.333E-05
0.181E+02 0.570E+02 -.245E+02 -.190E+02 -.596E+02 0.249E+02 0.108E+01 0.281E+01 -.327E+00 0.144E-04 -.287E-05 -.224E-04
-.269E+02 -.575E+02 -.565E+02 0.280E+02 0.641E+02 0.583E+02 -.122E+01 -.679E+01 -.182E+01 0.438E-05 -.129E-04 -.127E-04
-.751E+02 0.563E+02 -.463E+02 0.804E+02 -.601E+02 0.479E+02 -.555E+01 0.399E+01 -.163E+01 0.227E-05 0.106E-05 -.268E-04
-.696E+02 0.110E+02 0.651E+02 0.748E+02 -.944E+01 -.699E+02 -.513E+01 -.159E+01 0.482E+01 -.368E-04 0.123E-04 0.500E-04
-.339E+02 0.842E+02 -.320E+02 0.359E+02 -.899E+02 0.364E+02 -.190E+01 0.558E+01 -.427E+01 -.159E-04 0.733E-04 -.248E-04
-----------------------------------------------------------------------------------------------
0.381E+02 -.574E+02 -.321E+02 -.142E-13 -.142E-12 0.114E-12 -.381E+02 0.574E+02 0.321E+02 0.720E-03 -.175E-02 -.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24902 10.56246 4.70510 -0.086409 0.000559 0.005726
7.78558 7.94411 3.99696 -0.041863 -0.029418 -0.031758
3.88597 9.14499 3.22897 -0.032230 0.008236 -0.016085
19.61251 12.77502 7.47528 0.020727 -0.086925 0.014798
16.73035 11.59697 7.57197 0.073266 -0.131884 0.047164
18.07859 15.50227 7.46189 0.035135 -0.002855 -0.002949
7.85231 9.80585 4.07828 0.205914 0.049802 0.122208
4.84307 10.73237 3.49730 0.037092 -0.006910 0.007853
10.59520 10.81639 5.23338 0.178577 -0.032054 -0.022363
13.24420 9.49930 5.19404 -0.023000 0.028292 0.054392
11.02763 8.45834 7.09552 -0.009037 0.154979 -0.037303
18.42212 11.48768 6.79006 -0.152908 0.241733 -0.140963
19.52025 14.50254 6.79725 -0.041114 0.024030 -0.037242
19.30801 8.43311 6.72195 -0.191900 -0.217563 -0.414209
17.34108 6.41430 5.65754 0.071067 -0.459429 -0.528223
17.20326 7.31018 8.59560 -0.924912 -0.435198 -1.449757
8.21767 10.41942 2.58759 0.003772 0.033728 0.002631
9.06022 10.23731 5.13263 -0.323554 -0.106784 -0.119581
5.57060 11.25826 2.08241 -0.023929 0.008948 0.007151
3.78924 11.95021 3.92887 -0.016927 0.009698 -0.010952
18.25960 11.66197 5.14801 0.088905 0.025549 0.060961
19.02506 9.99788 7.12699 0.039494 -0.114319 0.113404
19.41908 14.26665 5.14068 -0.036324 -0.001153 0.031478
20.93586 15.34756 7.04083 0.022414 0.067656 0.052136
11.63185 9.54960 5.85419 -0.000146 -0.023512 -0.020508
10.14618 9.21119 8.37503 -0.035541 -0.051343 -0.059849
13.85334 11.11689 5.23484 0.068405 -0.007067 0.035147
17.93454 7.38399 6.96307 0.176127 0.468005 1.019488
18.24496 7.69417 9.85361 1.142930 0.279039 0.985719
18.37151 5.13813 5.06649 -0.331618 0.424916 0.024245
5.89720 10.00090 5.58825 0.013474 0.001994 -0.009854
6.48553 11.58152 5.05861 0.017998 0.009359 -0.002650
7.46841 10.87393 2.14912 -0.005081 -0.019784 -0.016107
7.62119 7.47977 4.97978 0.002585 0.009547 0.026035
8.73270 7.55633 3.59393 0.018906 -0.015871 -0.000796
6.98068 7.61599 3.31999 0.016142 -0.012700 0.017016
3.09397 9.28015 2.47525 0.010764 -0.005948 0.013447
3.41063 8.80042 4.16121 0.000364 -0.000924 -0.005102
4.54486 8.33674 2.87806 0.009874 0.006787 -0.000466
5.00804 11.72159 1.44147 0.011954 -0.000017 -0.001178
2.93298 11.69105 4.30057 -0.024664 0.005062 0.007774
11.10151 11.23142 3.89522 -0.024965 0.001748 0.005238
10.55554 11.98149 6.16323 -0.006652 0.015621 0.013447
13.99464 8.47829 5.99194 0.009712 -0.010619 0.003133
13.29604 9.10670 3.75463 -0.020095 -0.008711 -0.027338
10.08873 7.47803 6.48785 -0.044557 -0.058829 -0.013998
12.21305 7.77727 7.67820 0.045635 -0.027865 0.027745
9.19808 9.53605 8.19800 -0.007517 -0.011270 -0.005208
10.61458 9.83522 9.02594 0.050811 0.033712 0.040293
14.61634 11.37617 4.61156 -0.001523 0.014999 -0.011649
13.96044 11.57997 6.13591 0.023696 0.005433 -0.020403
19.48138 12.79962 8.57061 0.045733 0.034663 0.018217
20.64092 12.41500 7.28894 -0.030656 0.002970 0.008731
18.66769 12.47902 4.78923 -0.031249 -0.043773 0.053354
16.74519 11.44326 8.66244 0.016614 0.007647 -0.045093
16.10872 10.80673 7.12502 -0.093103 0.011642 0.035513
16.25731 12.56515 7.36354 -0.051354 0.078165 -0.007739
18.04800 16.51221 7.02471 0.010316 -0.002668 -0.016343
18.14583 15.61465 8.55566 0.006956 -0.000845 0.008390
17.11538 15.01808 7.24406 0.001452 -0.024055 -0.020341
19.62310 15.01977 4.56455 0.008670 0.018518 -0.005952
20.93750 16.04210 7.71853 -0.002757 -0.041562 -0.045217
19.63913 8.32491 5.26030 0.037289 0.027409 0.123592
20.47716 8.01817 7.53644 0.071148 -0.047661 0.093740
16.08937 5.78121 6.15653 -0.039762 -0.012410 0.014165
17.09653 7.27380 4.46238 -0.004651 -0.016821 0.023912
16.05259 8.27143 8.69075 0.163504 -0.062941 -0.004980
16.69248 5.90456 8.75655 0.121188 0.173578 0.021442
18.42682 8.66681 10.10409 -0.066491 -0.146932 -0.013537
19.06025 7.11538 10.08018 -0.277879 0.163833 -0.065789
19.10456 5.36551 4.40090 0.053268 -0.007914 -0.025914
18.64641 4.37057 5.66663 0.072489 -0.161324 0.117710
-----------------------------------------------------------------------------------
total drift: 0.007427 -0.058692 0.004776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4441220307 eV
energy without entropy= -383.4816067541 energy(sigma->0) = -383.45661694
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.178
5 0.672 1.507 0.017 2.197
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.332 1.958
8 0.673 0.959 0.318 1.949
9 0.677 0.963 0.269 1.910
10 0.679 0.984 0.238 1.902
11 0.679 0.982 0.235 1.896
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.948
14 0.673 0.964 0.274 1.910
15 0.678 0.983 0.239 1.900
16 0.680 0.984 0.240 1.904
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.212
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.981 0.005 4.220
23 1.242 2.952 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.973 2.194 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.966 2.231 0.014 3.211
28 0.974 2.190 0.006 3.170
29 0.963 2.249 0.014 3.226
30 0.964 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.159 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.161 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 680.853
User time (sec): 613.649
System time (sec): 67.204
Elapsed time (sec): 683.835
Maximum memory used (kb): 1292868.
Average memory used (kb): N/A
Minor page faults: 370908
Major page faults: 0
Voluntary context switches: 12570