iterations/neb0_image05_iter52_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:59:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.640 0.489- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.555 0.582 0.502- 56 1.10 57 1.10 55 1.10 12 1.85
6 0.597 0.776 0.489- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.267 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.167 0.535 0.242- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.446 0.474 0.352- 45 1.49 44 1.50 25 1.74 27 1.74
11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.610 0.576 0.445- 22 1.64 21 1.65 5 1.85 4 1.87
13 0.645 0.726 0.444- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.74
16 0.567 0.367 0.562- 67 1.49 68 1.49 29 1.74 28 1.77
17 0.280 0.522 0.183- 33 0.98 7 1.66
18 0.307 0.511 0.353- 9 1.65 7 1.65
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.67
21 0.603 0.584 0.336- 54 0.98 12 1.65
22 0.629 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.715 0.333- 61 0.97 13 1.67
24 0.692 0.768 0.459- 62 0.97 13 1.67
25 0.392 0.476 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73
27 0.461 0.557 0.348- 50 1.02 51 1.03 10 1.74
28 0.592 0.370 0.455- 15 1.74 14 1.74 16 1.77
29 0.603 0.386 0.649- 70 1.00 69 1.00 16 1.74
30 0.607 0.258 0.329- 71 1.02 72 1.03 15 1.73
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.377 0.248- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.172 0.585 0.105- 19 0.97
41 0.103 0.583 0.296- 20 0.97
42 0.375 0.559 0.268- 9 1.48
43 0.358 0.598 0.419- 9 1.49
44 0.472 0.426 0.408- 10 1.50
45 0.449 0.451 0.257- 10 1.49
46 0.342 0.372 0.443- 11 1.49
47 0.413 0.388 0.521- 11 1.49
48 0.312 0.477 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.490 0.566 0.315- 27 1.02
51 0.463 0.579 0.410- 27 1.03
52 0.644 0.641 0.562- 4 1.10
53 0.684 0.622 0.477- 4 1.10
54 0.616 0.625 0.311- 21 0.98
55 0.556 0.576 0.575- 5 1.10
56 0.538 0.539 0.472- 5 1.10
57 0.538 0.628 0.485- 5 1.10
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.802 0.504- 24 0.97
63 0.649 0.417 0.341- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.564 0.364 0.288- 15 1.49
67 0.530 0.416 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.49
69 0.609 0.434 0.664- 29 1.00
70 0.629 0.357 0.662- 29 1.00
71 0.632 0.269 0.285- 30 1.02
72 0.617 0.220 0.370- 30 1.03
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.213642660 0.527216870 0.323051410
0.265485420 0.396658120 0.275115040
0.135439180 0.455772040 0.224753780
0.649636160 0.639861170 0.489032230
0.555355780 0.581951330 0.502018270
0.596845450 0.775925470 0.488848090
0.267439400 0.489897050 0.281683800
0.166960400 0.535460860 0.242399210
0.358571110 0.539593030 0.357854860
0.445558890 0.473530240 0.351781090
0.373067280 0.421830360 0.482515510
0.609889130 0.576151120 0.445036100
0.644855920 0.726014760 0.443680040
0.637816850 0.422216090 0.438307520
0.572670710 0.321030470 0.367576090
0.567227720 0.366581100 0.562105050
0.279970340 0.521717110 0.182945430
0.306985870 0.511108780 0.352964060
0.191193310 0.561887460 0.148216180
0.131549120 0.596038030 0.270566720
0.602550700 0.584405550 0.336465250
0.628508890 0.500419040 0.465649150
0.640090360 0.714775530 0.333478580
0.692322090 0.768211780 0.458877290
0.392499610 0.475534730 0.398485030
0.343942230 0.459792850 0.568117140
0.461387710 0.557195610 0.348092810
0.592119490 0.369974240 0.454996150
0.603361930 0.385732430 0.648918230
0.606941640 0.258001810 0.328861120
0.202076150 0.498735670 0.381669760
0.221681850 0.578033370 0.347046990
0.254874160 0.543205450 0.152747300
0.260197540 0.373421600 0.340709930
0.297151540 0.377497320 0.248299520
0.238699110 0.379974950 0.230184590
0.108918550 0.462301900 0.174774160
0.119793970 0.438369760 0.287029060
0.157581800 0.415593850 0.201227970
0.172430800 0.584885610 0.105160130
0.103135830 0.583361010 0.296328600
0.374874650 0.559358550 0.268253220
0.357860260 0.598162310 0.419411080
0.472173300 0.426209590 0.407901430
0.448611690 0.451261030 0.257211570
0.341568480 0.372312400 0.442539030
0.412835240 0.387940440 0.521285380
0.312443360 0.476534050 0.556688270
0.359881850 0.490805040 0.611703210
0.490279600 0.566358180 0.314987340
0.463034740 0.579447890 0.409795310
0.643874240 0.640677400 0.561652130
0.683994800 0.622488870 0.477190910
0.616086520 0.624593360 0.310641390
0.555567680 0.575829450 0.574855340
0.537958890 0.539213270 0.472390080
0.537903800 0.628419100 0.484836860
0.595975110 0.826396460 0.459382070
0.598865880 0.781628270 0.561820270
0.564702180 0.751879180 0.473788020
0.648034530 0.751817590 0.294938900
0.692469880 0.802411810 0.504421020
0.648991080 0.417323220 0.340787150
0.676970550 0.401910470 0.492673420
0.530745280 0.289059990 0.400504540
0.564391870 0.363958590 0.287743420
0.530045600 0.415587610 0.569769600
0.550380430 0.296897580 0.573837040
0.608802210 0.433789420 0.664043570
0.629442600 0.356562320 0.662290440
0.631847330 0.269065920 0.284959560
0.616637560 0.219538030 0.369937380
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)
0.21364266 0.52721687 0.32305141
0.26548542 0.39665812 0.27511504
0.13543918 0.45577204 0.22475378
0.64963616 0.63986117 0.48903223
0.55535578 0.58195133 0.50201827
0.59684545 0.77592547 0.48884809
0.26743940 0.48989705 0.28168380
0.16696040 0.53546086 0.24239921
0.35857111 0.53959303 0.35785486
0.44555889 0.47353024 0.35178109
0.37306728 0.42183036 0.48251551
0.60988913 0.57615112 0.44503610
0.64485592 0.72601476 0.44368004
0.63781685 0.42221609 0.43830752
0.57267071 0.32103047 0.36757609
0.56722772 0.36658110 0.56210505
0.27997034 0.52171711 0.18294543
0.30698587 0.51110878 0.35296406
0.19119331 0.56188746 0.14821618
0.13154912 0.59603803 0.27056672
0.60255070 0.58440555 0.33646525
0.62850889 0.50041904 0.46564915
0.64009036 0.71477553 0.33347858
0.69232209 0.76821178 0.45887729
0.39249961 0.47553473 0.39848503
0.34394223 0.45979285 0.56811714
0.46138771 0.55719561 0.34809281
0.59211949 0.36997424 0.45499615
0.60336193 0.38573243 0.64891823
0.60694164 0.25800181 0.32886112
0.20207615 0.49873567 0.38166976
0.22168185 0.57803337 0.34704699
0.25487416 0.54320545 0.15274730
0.26019754 0.37342160 0.34070993
0.29715154 0.37749732 0.24829952
0.23869911 0.37997495 0.23018459
0.10891855 0.46230190 0.17477416
0.11979397 0.43836976 0.28702906
0.15758180 0.41559385 0.20122797
0.17243080 0.58488561 0.10516013
0.10313583 0.58336101 0.29632860
0.37487465 0.55935855 0.26825322
0.35786026 0.59816231 0.41941108
0.47217330 0.42620959 0.40790143
0.44861169 0.45126103 0.25721157
0.34156848 0.37231240 0.44253903
0.41283524 0.38794044 0.52128538
0.31244336 0.47653405 0.55668827
0.35988185 0.49080504 0.61170321
0.49027960 0.56635818 0.31498734
0.46303474 0.57944789 0.40979531
0.64387424 0.64067740 0.56165213
0.68399480 0.62248887 0.47719091
0.61608652 0.62459336 0.31064139
0.55556768 0.57582945 0.57485534
0.53795889 0.53921327 0.47239008
0.53790380 0.62841910 0.48483686
0.59597511 0.82639646 0.45938207
0.59886588 0.78162827 0.56182027
0.56470218 0.75187918 0.47378802
0.64803453 0.75181759 0.29493890
0.69246988 0.80241181 0.50442102
0.64899108 0.41732322 0.34078715
0.67697055 0.40191047 0.49267342
0.53074528 0.28905999 0.40050454
0.56439187 0.36395859 0.28774342
0.53004560 0.41558761 0.56976960
0.55038043 0.29689758 0.57383704
0.60880221 0.43378942 0.66404357
0.62944260 0.35656232 0.66229044
0.63184733 0.26906592 0.28495956
0.61663756 0.21953803 0.36993738
position of ions in cartesian coordinates (Angst):
6.40927980 10.54433740 4.84577115
7.96456260 7.93316240 4.12672560
4.06317540 9.11544080 3.37130670
19.48908480 12.79722340 7.33548345
16.66067340 11.63902660 7.53027405
17.90536350 15.51850940 7.33272135
8.02318200 9.79794100 4.22525700
5.00881200 10.70921720 3.63598815
10.75713330 10.79186060 5.36782290
13.36676670 9.47060480 5.27671635
11.19201840 8.43660720 7.23773265
18.29667390 11.52302240 6.67554150
19.34567760 14.52029520 6.65520060
19.13450550 8.44432180 6.57461280
17.18012130 6.42060940 5.51364135
17.01683160 7.33162200 8.43157575
8.39911020 10.43434220 2.74418145
9.20957610 10.22217560 5.29446090
5.73579930 11.23774920 2.22324270
3.94647360 11.92076060 4.05850080
18.07652100 11.68811100 5.04697875
18.85526670 10.00838080 6.98473725
19.20271080 14.29551060 5.00217870
20.76966270 15.36423560 6.88315935
11.77498830 9.51069460 5.97727545
10.31826690 9.19585700 8.52175710
13.84163130 11.14391220 5.22139215
17.76358470 7.39948480 6.82494225
18.10085790 7.71464860 9.73377345
18.20824920 5.16003620 4.93291680
6.06228450 9.97471340 5.72504640
6.65045550 11.56066740 5.20570485
7.64622480 10.86410900 2.29120950
7.80592620 7.46843200 5.11064895
8.91454620 7.54994640 3.72449280
7.16097330 7.59949900 3.45276885
3.26755650 9.24603800 2.62161240
3.59381910 8.76739520 4.30543590
4.72745400 8.31187700 3.01841955
5.17292400 11.69771220 1.57740195
3.09407490 11.66722020 4.44492900
11.24623950 11.18717100 4.02379830
10.73580780 11.96324620 6.29116620
14.16519900 8.52419180 6.11852145
13.45835070 9.02522060 3.85817355
10.24705440 7.44624800 6.63808545
12.38505720 7.75880880 7.81928070
9.37330080 9.53068100 8.35032405
10.79645550 9.81610080 9.17554815
14.70838800 11.32716360 4.72481010
13.89104220 11.58895780 6.14692965
19.31622720 12.81354800 8.42478195
20.51984400 12.44977740 7.15786365
18.48259560 12.49186720 4.65962085
16.66703040 11.51658900 8.62283010
16.13876670 10.78426540 7.08585120
16.13711400 12.56838200 7.27255290
17.87925330 16.52792920 6.89073105
17.96597640 15.63256540 8.42730405
16.94106540 15.03758360 7.10682030
19.44103590 15.03635180 4.42408350
20.77409640 16.04823620 7.56631530
19.46973240 8.34646440 5.11180725
20.30911650 8.03820940 7.39010130
15.92235840 5.78119980 6.00756810
16.93175610 7.27917180 4.31615130
15.90136800 8.31175220 8.54654400
16.51141290 5.93795160 8.60755560
18.26406630 8.67578840 9.96065355
18.88327800 7.13124640 9.93435660
18.95541990 5.38131840 4.27439340
18.49912680 4.39076060 5.54906070
--------------------------------------------------------------------------------------------------------
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 2381
Maximum index for augmentation-charges 1423 (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) : 0.1449424E+04 (-0.4422167E+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 = 14601.90568733
-Hartree energ DENC = -20117.99592141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03601643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02696231
eigenvalues EBANDS = -1104.39870815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.42398870 eV
energy without entropy = 1449.39702639 energy(sigma->0) = 1449.41500126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218310E+04 (-0.1141411E+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 = 14601.90568733
-Hartree energ DENC = -20117.99592141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03601643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06136854
eigenvalues EBANDS = -2322.74337548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.11372760 eV
energy without entropy = 231.05235906 energy(sigma->0) = 231.09327142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5929009E+03 (-0.5896900E+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 = 14601.90568733
-Hartree energ DENC = -20117.99592141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03601643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02090433
eigenvalues EBANDS = -2915.60383382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.78719495 eV
energy without entropy = -361.80809929 energy(sigma->0) = -361.79416306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7143729E+02 (-0.7118794E+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 = 14601.90568733
-Hartree energ DENC = -20117.99592141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03601643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03754896
eigenvalues EBANDS = -2987.05776368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.22448018 eV
energy without entropy = -433.26202915 energy(sigma->0) = -433.23699651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1652580E+01 (-0.1649649E+01)
number of electron 184.0000123 magnetization
augmentation part 8.2831463 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44253E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20117.99592141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03601643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03821246
eigenvalues EBANDS = -2988.71100711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87706011 eV
energy without entropy = -434.91527257 energy(sigma->0) = -434.88979760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598251E+02 (-0.1478834E+02)
number of electron 184.0000105 magnetization
augmentation part 6.3899993 magnetization
Broyden mixing:
rms(total) = 0.20842E+01 rms(broyden)= 0.20834E+01
rms(prec ) = 0.21224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20546.54678534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.34211791
PAW double counting = 10133.29098104 -9987.80283580
entropy T*S EENTRO = 0.03780812
eigenvalues EBANDS = -2534.36322992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89455107 eV
energy without entropy = -388.93235919 energy(sigma->0) = -388.90715377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463942E+01 (-0.1338141E+01)
number of electron 184.0000105 magnetization
augmentation part 6.0963718 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20689.51519836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.56098253
PAW double counting = 15048.93407865 -14904.16982026
entropy T*S EENTRO = 0.02016214
eigenvalues EBANDS = -2395.40820629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43060866 eV
energy without entropy = -385.45077080 energy(sigma->0) = -385.43732937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1467675E+01 (-0.1868698E+00)
number of electron 184.0000104 magnetization
augmentation part 6.1907426 magnetization
Broyden mixing:
rms(total) = 0.43430E+00 rms(broyden)= 0.43423E+00
rms(prec ) = 0.45403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.2527 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20762.74435315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52869094
PAW double counting = 17268.90524672 -17124.35342515
entropy T*S EENTRO = 0.04795217
eigenvalues EBANDS = -2324.49443857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96293409 eV
energy without entropy = -384.01088626 energy(sigma->0) = -383.97891815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5245049E+00 (-0.1684668E+00)
number of electron 184.0000105 magnetization
augmentation part 6.1678935 magnetization
Broyden mixing:
rms(total) = 0.11178E+00 rms(broyden)= 0.11162E+00
rms(prec ) = 0.13160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
2.3325 1.0682 1.0682 0.8049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20845.07043834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59790343
PAW double counting = 18926.68848627 -18782.43341141
entropy T*S EENTRO = 0.02078950
eigenvalues EBANDS = -2245.38915161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43842924 eV
energy without entropy = -383.45921874 energy(sigma->0) = -383.44535907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7507402E-01 (-0.1197814E-01)
number of electron 184.0000105 magnetization
augmentation part 6.1545444 magnetization
Broyden mixing:
rms(total) = 0.92079E-01 rms(broyden)= 0.92038E-01
rms(prec ) = 0.10907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
2.2899 1.1966 0.9396 0.9428 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20865.49666989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22987246
PAW double counting = 19055.16909091 -18910.90325842
entropy T*S EENTRO = 0.03709633
eigenvalues EBANDS = -2225.54687954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36335522 eV
energy without entropy = -383.40045155 energy(sigma->0) = -383.37572066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4519297E-01 (-0.1286843E-01)
number of electron 184.0000104 magnetization
augmentation part 6.1543290 magnetization
Broyden mixing:
rms(total) = 0.70746E-01 rms(broyden)= 0.70607E-01
rms(prec ) = 0.85286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
2.1604 1.6630 1.0621 1.0621 0.7306 0.7306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20878.22846758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41692437
PAW double counting = 19037.77088111 -18893.44695544
entropy T*S EENTRO = 0.05173897
eigenvalues EBANDS = -2213.02967661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31816225 eV
energy without entropy = -383.36990122 energy(sigma->0) = -383.33540858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2184730E-01 (-0.2283094E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1507851 magnetization
Broyden mixing:
rms(total) = 0.39833E-01 rms(broyden)= 0.39764E-01
rms(prec ) = 0.54842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
2.2538 2.2538 1.0985 1.0985 0.7443 0.6887 0.6887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20892.72848051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66022393
PAW double counting = 19021.95901753 -18877.59116854
entropy T*S EENTRO = 0.05033769
eigenvalues EBANDS = -2198.79363798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29631495 eV
energy without entropy = -383.34665264 energy(sigma->0) = -383.31309418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1299709E-01 (-0.1828345E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1495110 magnetization
Broyden mixing:
rms(total) = 0.41312E-01 rms(broyden)= 0.41254E-01
rms(prec ) = 0.51803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.5475 2.5475 1.1026 1.1026 0.9072 0.9072 0.8275 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20908.96225386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92868475
PAW double counting = 19015.51661316 -18871.10956766
entropy T*S EENTRO = 0.05069916
eigenvalues EBANDS = -2182.85488634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28331786 eV
energy without entropy = -383.33401703 energy(sigma->0) = -383.30021758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2655178E-02 (-0.3005651E-02)
number of electron 184.0000105 magnetization
augmentation part 6.1484323 magnetization
Broyden mixing:
rms(total) = 0.34386E-01 rms(broyden)= 0.34249E-01
rms(prec ) = 0.43066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
2.7724 2.6387 1.1291 1.1291 0.9930 0.8322 0.8322 0.4653 0.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20923.56512759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14119202
PAW double counting = 19004.46458315 -18860.03411743
entropy T*S EENTRO = 0.05334362
eigenvalues EBANDS = -2168.48792938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28066269 eV
energy without entropy = -383.33400630 energy(sigma->0) = -383.29844389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9765953E-03 (-0.2136376E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1457077 magnetization
Broyden mixing:
rms(total) = 0.31074E-01 rms(broyden)= 0.30940E-01
rms(prec ) = 0.37821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
3.2512 2.5220 1.1797 1.1797 1.1590 0.8638 0.8638 0.7766 0.5223 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20930.49186301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23501749
PAW double counting = 18997.85623993 -18853.41625360
entropy T*S EENTRO = 0.04978319
eigenvalues EBANDS = -2161.66195621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28163928 eV
energy without entropy = -383.33142247 energy(sigma->0) = -383.29823368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7436353E-02 (-0.7564397E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1453857 magnetization
Broyden mixing:
rms(total) = 0.11548E-01 rms(broyden)= 0.11518E-01
rms(prec ) = 0.16655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
3.9008 2.5073 1.9263 1.1470 1.1470 0.8737 0.8737 0.9477 0.7345 0.5128
0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20940.08163690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32038543
PAW double counting = 18978.10922926 -18833.66100786
entropy T*S EENTRO = 0.05037446
eigenvalues EBANDS = -2152.17381296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28907563 eV
energy without entropy = -383.33945009 energy(sigma->0) = -383.30586712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1242677E-01 (-0.5097731E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1451081 magnetization
Broyden mixing:
rms(total) = 0.15163E-01 rms(broyden)= 0.15114E-01
rms(prec ) = 0.17493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
4.2032 2.5052 1.9737 1.2209 1.0811 1.0811 0.8660 0.8660 0.8187 0.5175
0.4653 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20949.74301418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38797115
PAW double counting = 18961.31162772 -18816.86017359
entropy T*S EENTRO = 0.05050175
eigenvalues EBANDS = -2142.59580819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30150241 eV
energy without entropy = -383.35200415 energy(sigma->0) = -383.31833632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4826940E-02 (-0.1955136E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1454536 magnetization
Broyden mixing:
rms(total) = 0.66466E-02 rms(broyden)= 0.65960E-02
rms(prec ) = 0.87527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
5.0888 2.4609 2.4609 1.1821 1.1155 1.1155 0.8399 0.8399 0.8435 0.8435
0.5307 0.4497 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20952.07862811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39407282
PAW double counting = 18959.47752927 -18815.02425775
entropy T*S EENTRO = 0.05038910
eigenvalues EBANDS = -2140.27282761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30632935 eV
energy without entropy = -383.35671845 energy(sigma->0) = -383.32312571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7381549E-02 (-0.6052134E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1452298 magnetization
Broyden mixing:
rms(total) = 0.43530E-02 rms(broyden)= 0.43479E-02
rms(prec ) = 0.57149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
6.0075 2.8912 2.4358 1.7064 1.2115 1.2115 0.8548 0.8548 0.9087 0.8981
0.8981 0.5307 0.4243 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20955.39807970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40672950
PAW double counting = 18962.16334698 -18817.70977771
entropy T*S EENTRO = 0.05040605
eigenvalues EBANDS = -2136.97372895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31371089 eV
energy without entropy = -383.36411695 energy(sigma->0) = -383.33051291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1004351E-01 (-0.8084732E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1450487 magnetization
Broyden mixing:
rms(total) = 0.32272E-02 rms(broyden)= 0.32192E-02
rms(prec ) = 0.39557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
6.5069 3.0721 2.3282 1.9697 1.2174 1.2174 0.8592 0.8592 0.9600 0.9600
0.8793 0.8793 0.5265 0.4225 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20957.63377888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39809782
PAW double counting = 18969.39772773 -18824.94357672
entropy T*S EENTRO = 0.05076341
eigenvalues EBANDS = -2134.74038069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32375441 eV
energy without entropy = -383.37451782 energy(sigma->0) = -383.34067554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3812772E-02 (-0.2147247E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1450251 magnetization
Broyden mixing:
rms(total) = 0.23076E-02 rms(broyden)= 0.23054E-02
rms(prec ) = 0.28110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
6.8598 3.2910 2.3308 1.8714 1.6832 0.8653 0.8653 1.0672 1.0672 0.9826
0.9826 0.8232 0.8232 0.5273 0.4213 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.12305858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39109680
PAW double counting = 18970.05183425 -18825.59692494
entropy T*S EENTRO = 0.05058445
eigenvalues EBANDS = -2134.24849209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32756718 eV
energy without entropy = -383.37815163 energy(sigma->0) = -383.34442866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2700872E-02 (-0.1278729E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1449291 magnetization
Broyden mixing:
rms(total) = 0.12546E-02 rms(broyden)= 0.12532E-02
rms(prec ) = 0.16066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6081
7.5109 3.7774 2.4042 2.4042 1.2849 1.2849 1.0324 1.0324 0.8644 0.8644
0.9299 0.9299 0.8748 0.8748 0.5270 0.4215 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.48210695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38808709
PAW double counting = 18971.71314114 -18827.25816650
entropy T*S EENTRO = 0.05054981
eigenvalues EBANDS = -2133.88916557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33026805 eV
energy without entropy = -383.38081786 energy(sigma->0) = -383.34711799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1608347E-02 (-0.7564769E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1449222 magnetization
Broyden mixing:
rms(total) = 0.16539E-02 rms(broyden)= 0.16482E-02
rms(prec ) = 0.18946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
7.8681 4.1222 2.5367 2.5367 1.4112 1.4112 1.0518 1.0518 1.0798 1.0798
0.8460 0.8460 0.9367 0.8202 0.8202 0.5267 0.4216 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.66582943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38434111
PAW double counting = 18972.62137033 -18828.16609622
entropy T*S EENTRO = 0.05048353
eigenvalues EBANDS = -2133.70353865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33187640 eV
energy without entropy = -383.38235993 energy(sigma->0) = -383.34870424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1008014E-02 (-0.4834998E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1448940 magnetization
Broyden mixing:
rms(total) = 0.67801E-03 rms(broyden)= 0.67514E-03
rms(prec ) = 0.81333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
8.0903 4.7312 2.5835 2.5835 1.9877 1.3675 1.0452 1.0452 1.1169 1.1169
0.8507 0.8507 0.9074 0.9074 0.8632 0.8632 0.5267 0.4215 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.75666311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38333678
PAW double counting = 18972.17609331 -18827.72086737
entropy T*S EENTRO = 0.05057563
eigenvalues EBANDS = -2133.61275260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33288441 eV
energy without entropy = -383.38346005 energy(sigma->0) = -383.34974296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5218061E-03 (-0.2185695E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1448551 magnetization
Broyden mixing:
rms(total) = 0.69491E-03 rms(broyden)= 0.69233E-03
rms(prec ) = 0.80705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
8.2486 4.9948 2.6639 2.5665 1.8711 1.6833 1.0555 1.0555 1.1461 1.1461
0.8517 0.8517 1.0361 0.8754 0.8754 0.8593 0.8593 0.5267 0.3200 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.79859792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38338686
PAW double counting = 18972.12950910 -18827.67459995
entropy T*S EENTRO = 0.05056068
eigenvalues EBANDS = -2133.57105792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33340622 eV
energy without entropy = -383.38396690 energy(sigma->0) = -383.35025978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1760074E-03 (-0.8325408E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1448287 magnetization
Broyden mixing:
rms(total) = 0.43216E-03 rms(broyden)= 0.42901E-03
rms(prec ) = 0.50351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
8.3243 5.3350 2.7098 2.7098 1.8854 1.8854 1.0574 1.0574 1.2939 1.1490
1.1490 0.8498 0.8498 1.0037 1.0037 0.8605 0.8326 0.8326 0.5267 0.3200
0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.80651654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38316053
PAW double counting = 18972.11668210 -18827.66173257
entropy T*S EENTRO = 0.05051512
eigenvalues EBANDS = -2133.56308380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33358223 eV
energy without entropy = -383.38409735 energy(sigma->0) = -383.35042060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1508280E-03 (-0.4489512E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1448464 magnetization
Broyden mixing:
rms(total) = 0.24410E-03 rms(broyden)= 0.24405E-03
rms(prec ) = 0.29043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
8.5286 5.8266 3.3309 2.5462 2.3478 1.9396 1.3695 1.0535 1.0535 0.8506
0.8506 1.1117 1.1117 1.0248 1.0248 0.9165 0.9165 0.8237 0.8237 0.5267
0.3200 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.81044144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38270066
PAW double counting = 18971.85755054 -18827.40256604
entropy T*S EENTRO = 0.05052538
eigenvalues EBANDS = -2133.55889509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33373305 eV
energy without entropy = -383.38425844 energy(sigma->0) = -383.35057485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7465871E-04 (-0.2784220E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1448577 magnetization
Broyden mixing:
rms(total) = 0.16866E-03 rms(broyden)= 0.16759E-03
rms(prec ) = 0.19381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7549
8.4923 6.0112 3.4550 2.5503 2.2010 2.2010 1.3195 1.0751 1.0751 1.1618
1.1618 1.1196 1.1196 0.8502 0.8502 0.9299 0.9299 0.8976 0.8471 0.8471
0.5267 0.3200 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.82896231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38283953
PAW double counting = 18971.76172003 -18827.30674617
entropy T*S EENTRO = 0.05053899
eigenvalues EBANDS = -2133.54059071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33380771 eV
energy without entropy = -383.38434670 energy(sigma->0) = -383.35065404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2981066E-04 (-0.1033994E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1448470 magnetization
Broyden mixing:
rms(total) = 0.82370E-04 rms(broyden)= 0.82332E-04
rms(prec ) = 0.10174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8120
8.6841 6.4008 4.0587 2.5852 2.4060 2.0924 1.9305 1.3462 1.0577 1.0577
1.1252 1.1252 0.8505 0.8505 1.0687 1.0687 0.9673 0.9673 0.9078 0.8345
0.8345 0.3200 0.5267 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.83822303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38295670
PAW double counting = 18971.79830840 -18827.34335895
entropy T*S EENTRO = 0.05053824
eigenvalues EBANDS = -2133.53145182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33383752 eV
energy without entropy = -383.38437576 energy(sigma->0) = -383.35068360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2717713E-04 (-0.1220449E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1448434 magnetization
Broyden mixing:
rms(total) = 0.77233E-04 rms(broyden)= 0.77125E-04
rms(prec ) = 0.84033E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7932
8.7287 6.5180 4.1345 2.5713 2.5713 1.9404 1.9404 1.2004 1.2004 1.0394
1.0394 1.2807 0.8503 0.8503 1.0942 1.0942 1.0122 1.0122 0.8401 0.8401
0.9020 0.9020 0.3200 0.5267 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.84964089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38298663
PAW double counting = 18971.76976378 -18827.31481390
entropy T*S EENTRO = 0.05053704
eigenvalues EBANDS = -2133.52009029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33386470 eV
energy without entropy = -383.38440174 energy(sigma->0) = -383.35071038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3949488E-05 (-0.2974134E-07)
number of electron 184.0000104 magnetization
augmentation part 6.1448434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.90568733
-Hartree energ DENC = -20958.84897902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38291348
PAW double counting = 18971.77381389 -18827.31884671
entropy T*S EENTRO = 0.05053607
eigenvalues EBANDS = -2133.52069928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33386865 eV
energy without entropy = -383.38440472 energy(sigma->0) = -383.35071401
--------------------------------------------------------------------------------------------------------
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 -57.5379 2 -57.3918 3 -57.9418 4 -57.6586 5 -57.5282
6 -58.0513 7 -93.0243 8 -93.4736 9 -92.9884 10 -92.7495
11 -92.8002 12 -93.1399 13 -93.6108 14 -93.1769 15 -92.8020
16 -92.8946 17 -79.3353 18 -79.6556 19 -80.3967 20 -80.2124
21 -79.6006 22 -79.8535 23 -80.5164 24 -80.2790 25 -71.9765
26 -72.2707 27 -72.1363 28 -71.9964 29 -72.2020 30 -72.3453
31 -41.6710 32 -41.5714 33 -43.4126 34 -41.1919 35 -41.1476
36 -41.2504 37 -41.7421 38 -41.7768 39 -41.7060 40 -44.6980
41 -44.6557 42 -39.6730 43 -39.7478 44 -39.7030 45 -39.7782
46 -39.6918 47 -39.8334 48 -42.9507 49 -42.9409 50 -42.8184
51 -42.7543 52 -41.8263 53 -41.7246 54 -43.6371 55 -41.4235
56 -41.4124 57 -41.4807 58 -41.8240 59 -41.8491 60 -41.7945
61 -44.8482 62 -44.7518 63 -39.8642 64 -39.8970 65 -39.8111
66 -39.7615 67 -39.8538 68 -39.8655 69 -43.1257 70 -43.1856
71 -43.0119 72 -42.9607
E-fermi : -5.2267 XC(G=0): -1.0292 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0723 2.00000
2 -24.9682 2.00000
3 -24.5213 2.00000
4 -24.4158 2.00000
5 -24.2349 2.00000
6 -24.0204 2.00000
7 -23.7170 2.00000
8 -23.4966 2.00000
9 -20.5537 2.00000
10 -20.5414 2.00000
11 -20.3886 2.00000
12 -20.3273 2.00000
13 -19.6078 2.00000
14 -19.5195 2.00000
15 -17.3317 2.00000
16 -17.2014 2.00000
17 -16.8649 2.00000
18 -16.6726 2.00000
19 -16.4378 2.00000
20 -16.2473 2.00000
21 -13.7460 2.00000
22 -13.5572 2.00000
23 -13.4107 2.00000
24 -13.1846 2.00000
25 -12.8046 2.00000
26 -12.7892 2.00000
27 -12.5663 2.00000
28 -12.4743 2.00000
29 -12.3139 2.00000
30 -12.0735 2.00000
31 -11.7688 2.00000
32 -11.5655 2.00000
33 -11.5523 2.00000
34 -11.3793 2.00000
35 -11.3326 2.00000
36 -11.1641 2.00000
37 -10.5718 2.00000
38 -10.5110 2.00000
39 -10.2940 2.00000
40 -10.1551 2.00000
41 -10.0418 2.00000
42 -9.9020 2.00000
43 -9.8684 2.00000
44 -9.7572 2.00000
45 -9.7034 2.00000
46 -9.6411 2.00000
47 -9.5324 2.00000
48 -9.5248 2.00000
49 -9.4307 2.00000
50 -9.3821 2.00000
51 -9.2707 2.00000
52 -9.2329 2.00000
53 -9.1110 2.00000
54 -9.0730 2.00000
55 -9.0542 2.00000
56 -8.9021 2.00000
57 -8.8315 2.00000
58 -8.6851 2.00000
59 -8.6526 2.00000
60 -8.6220 2.00000
61 -8.4972 2.00000
62 -8.4167 2.00000
63 -8.2225 2.00000
64 -8.1707 2.00000
65 -8.1455 2.00000
66 -8.0412 2.00000
67 -7.9214 2.00000
68 -7.8883 2.00000
69 -7.8793 2.00000
70 -7.7586 2.00000
71 -7.5437 2.00000
72 -7.4930 2.00000
73 -7.4539 2.00000
74 -7.3343 2.00000
75 -7.2351 2.00000
76 -7.1284 2.00000
77 -7.0805 2.00000
78 -6.9923 2.00000
79 -6.9093 2.00000
80 -6.8150 2.00000
81 -6.8097 2.00000
82 -6.6884 2.00000
83 -6.6750 2.00000
84 -6.5180 2.00000
85 -6.1286 2.00000
86 -6.0615 2.00000
87 -5.8973 2.00002
88 -5.8436 2.00012
89 -5.4595 2.06968
90 -5.4232 2.04636
91 -5.3889 1.98563
92 -5.3608 1.89820
93 -0.8325 -0.00000
94 -0.7465 -0.00000
95 -0.3947 -0.00000
96 -0.3210 -0.00000
97 -0.2048 -0.00000
98 -0.1093 -0.00000
99 -0.0347 -0.00000
100 -0.0193 -0.00000
101 0.1587 0.00000
102 0.2445 0.00000
103 0.2524 0.00000
104 0.3332 0.00000
105 0.3889 0.00000
106 0.4000 0.00000
107 0.5097 0.00000
108 0.5299 0.00000
109 0.5440 0.00000
110 0.6157 0.00000
111 0.6243 0.00000
112 0.6700 0.00000
113 0.6894 0.00000
114 0.7088 0.00000
115 0.7596 0.00000
116 0.7881 0.00000
117 0.8049 0.00000
118 0.8245 0.00000
119 0.8445 0.00000
120 0.8684 0.00000
121 0.9063 0.00000
122 0.9201 0.00000
123 0.9580 0.00000
124 1.0520 0.00000
125 1.0719 0.00000
126 1.0789 0.00000
127 1.1025 0.00000
128 1.1161 0.00000
129 1.1554 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.644 0.003
0.003 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.267 -3.082 0.098 0.199 -0.037 0.015 0.031 -0.006
-3.082 1.334 -0.074 -0.158 0.035 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.000 -0.006 0.137 -0.003 0.005
0.199 -0.158 -0.000 1.588 0.003 -0.003 0.131 -0.002
-0.037 0.035 -0.006 0.003 1.605 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4882.82052 4167.12089 5551.95161 636.18442 -466.27438 1283.51227
Hartree 6864.25622 6289.08940 7805.50964 556.23046 -399.60905 1252.41158
E(xc) -723.96008 -724.30605 -724.13866 0.20545 -0.30159 -0.15619
Local -13734.94445-12445.38390-15328.36995 -1188.82570 846.20612 -2540.85328
n-local -65.92274 -62.06484 -63.83028 -0.77597 0.45465 -1.66801
augment 10.85995 10.19107 9.99096 -0.27951 1.38456 0.01627
Kinetic 2746.29042 2742.74821 2724.10944 -2.32832 18.28441 7.59799
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8374089 -9.8424832 -12.0144998 0.4108396 0.1447242 0.8606197
in kB -1.3952132 -1.7521559 -2.1388177 0.0731375 0.0257638 0.1532073
external PRESSURE = -1.7620623 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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-.370E+02 -.896E+02 -.725E+02 0.373E+02 0.957E+02 0.785E+02 -.285E+00 -.597E+01 -.587E+01 -.763E-05 -.595E-04 -.121E-04
-.469E+02 0.150E+02 0.517E+02 0.476E+02 -.151E+02 -.545E+02 -.680E+00 0.144E+00 0.294E+01 -.353E-05 -.458E-04 0.176E-04
-.721E+02 0.262E+02 -.190E+02 0.746E+02 -.271E+02 0.208E+02 -.247E+01 0.834E+00 -.171E+01 -.342E-04 -.306E-04 -.238E-04
0.365E+02 0.449E+02 0.139E+00 -.390E+02 -.462E+02 0.819E+00 0.261E+01 0.133E+01 -.967E+00 0.828E-04 -.951E-05 -.158E-04
0.590E+01 0.169E+01 0.530E+02 -.643E+01 0.414E-01 -.554E+02 0.538E+00 -.177E+01 0.247E+01 0.596E-04 -.594E-04 0.369E-04
0.353E+02 -.197E+01 -.290E+02 -.376E+02 0.402E+01 0.293E+02 0.235E+01 -.202E+01 -.249E+00 0.692E-04 -.333E-04 -.126E-04
0.172E+02 0.578E+02 -.253E+02 -.183E+02 -.607E+02 0.257E+02 0.108E+01 0.287E+01 -.388E+00 0.567E-04 0.176E-04 -.578E-04
-.272E+02 -.589E+02 -.562E+02 0.286E+02 0.668E+02 0.582E+02 -.114E+01 -.727E+01 -.178E+01 0.106E-04 -.420E-05 -.355E-04
-.769E+02 0.594E+02 -.458E+02 0.836E+02 -.644E+02 0.477E+02 -.597E+01 0.455E+01 -.162E+01 0.120E-04 -.999E-05 -.581E-04
-.709E+02 0.119E+02 0.644E+02 0.759E+02 -.104E+02 -.690E+02 -.515E+01 -.151E+01 0.469E+01 -.128E-03 -.493E-05 0.144E-03
-.352E+02 0.832E+02 -.318E+02 0.370E+02 -.881E+02 0.357E+02 -.190E+01 0.526E+01 -.411E+01 -.513E-04 0.182E-03 -.887E-04
-----------------------------------------------------------------------------------------------
0.329E+02 -.533E+02 -.347E+02 0.199E-12 -.128E-12 0.426E-12 -.329E+02 0.533E+02 0.347E+02 0.163E-02 -.252E-02 -.697E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40928 10.54434 4.84577 0.012859 -0.013208 0.019079
7.96456 7.93316 4.12673 -0.001920 0.015274 -0.000701
4.06318 9.11544 3.37131 -0.015505 -0.017871 -0.006954
19.48908 12.79722 7.33548 -0.005399 -0.008313 -0.007436
16.66067 11.63903 7.53027 -0.057753 -0.054485 -0.067003
17.90536 15.51851 7.33272 0.038537 -0.028797 -0.011300
8.02318 9.79794 4.22526 0.006296 -0.006149 -0.037943
5.00881 10.70922 3.63599 0.014039 -0.013739 0.017601
10.75713 10.79186 5.36782 -0.120249 -0.024854 -0.079036
13.36677 9.47060 5.27672 0.031061 0.175975 0.127470
11.19202 8.43661 7.23773 -0.105875 -0.038797 -0.056213
18.29667 11.52302 6.67554 0.075112 0.038624 0.079572
19.34568 14.52030 6.65520 0.106858 0.115162 0.066304
19.13451 8.44432 6.57461 -0.011185 -0.052152 -0.271607
17.18012 6.42061 5.51364 -0.263608 -0.084142 -0.340544
17.01683 7.33162 8.43158 0.394411 -0.016625 0.152468
8.39911 10.43434 2.74418 0.063085 -0.042887 0.080155
9.20958 10.22218 5.29446 -0.064075 0.013584 0.007254
5.73580 11.23775 2.22324 -0.058427 0.055992 -0.086239
3.94647 11.92076 4.05850 -0.084037 0.032782 0.022775
18.07652 11.68811 5.04698 0.021170 0.014399 -0.142031
18.85527 10.00838 6.98474 0.081576 -0.062255 0.064031
19.20271 14.29551 5.00218 0.021313 -0.034816 0.002293
20.76966 15.36424 6.88316 -0.094794 -0.065500 -0.120071
11.77499 9.51069 5.97728 0.000291 -0.058922 -0.022750
10.31827 9.19586 8.52176 0.122162 0.056723 0.014129
13.84163 11.14391 5.22139 0.057419 -0.188924 0.561984
17.76358 7.39948 6.82494 0.114755 0.308882 0.542664
18.10086 7.71465 9.73377 -1.219812 -0.240537 -0.738645
18.20825 5.16004 4.93292 0.283231 -0.343261 0.178798
6.06228 9.97471 5.72505 -0.003901 0.004613 0.006338
6.65046 11.56067 5.20570 -0.009810 -0.004826 -0.008775
7.64622 10.86411 2.29121 -0.064257 0.020624 -0.032423
7.80593 7.46843 5.11065 -0.006488 0.000981 0.020302
8.91455 7.54995 3.72449 0.003250 -0.001085 -0.003820
7.16097 7.59950 3.45277 -0.004018 -0.013237 -0.004965
3.26756 9.24604 2.62161 -0.002829 -0.012924 -0.004263
3.59382 8.76740 4.30544 0.002897 0.001819 -0.007183
4.72745 8.31188 3.01842 -0.004184 0.013764 0.000110
5.17292 11.69771 1.57740 0.059160 -0.047435 0.067304
3.09407 11.66722 4.44493 0.031177 0.001261 -0.014295
11.24624 11.18717 4.02380 -0.062617 0.013365 -0.062817
10.73581 11.96325 6.29117 0.012922 -0.001505 0.019786
14.16520 8.52419 6.11852 0.068147 -0.000322 -0.008603
13.45835 9.02522 3.85817 -0.108976 -0.108380 -0.069570
10.24705 7.44625 6.63809 0.029007 0.013975 0.058645
12.38506 7.75881 7.81928 -0.007767 0.017084 -0.000374
9.37330 9.53068 8.35032 -0.043102 -0.007794 -0.020044
10.79646 9.81610 9.17555 -0.021395 -0.071728 -0.063599
14.70839 11.32716 4.72481 0.213099 0.214532 -0.199122
13.89104 11.58896 6.14693 0.055395 -0.025150 -0.272042
19.31623 12.81355 8.42478 0.163227 0.061894 0.042667
20.51984 12.44978 7.15786 0.052202 0.049253 0.040965
18.48260 12.49187 4.65962 -0.051363 -0.000110 0.059067
16.66703 11.51659 8.62283 0.104409 -0.014160 -0.062331
16.13877 10.78427 7.08585 -0.512832 -0.053248 0.097187
16.13711 12.56838 7.27255 -0.126109 0.000223 -0.002573
17.87925 16.52793 6.89073 0.018342 -0.035627 0.006073
17.96598 15.63257 8.42730 0.013702 -0.006963 -0.024575
16.94107 15.03758 7.10682 0.032210 -0.014871 -0.005453
19.44104 15.03635 4.42408 0.005476 0.037642 -0.018687
20.77410 16.04824 7.56632 0.015691 0.111282 0.080852
19.46973 8.34646 5.11181 -0.002329 -0.009115 0.131491
20.30912 8.03821 7.39010 0.034670 -0.081646 0.040822
15.92236 5.78120 6.00757 0.052772 0.028589 -0.009608
16.93176 7.27917 4.31615 0.001705 -0.035131 0.049047
15.90137 8.31175 8.54654 -0.018540 0.034714 -0.026032
16.51141 5.93795 8.60756 0.012946 0.027996 0.001723
18.26407 8.67579 9.96065 0.201212 0.618345 0.208857
18.88328 7.13125 9.93436 0.756320 -0.448029 0.216547
18.95542 5.38132 4.27439 -0.091397 -0.002007 0.052446
18.49913 4.39076 5.54906 -0.139561 0.292175 -0.227180
-----------------------------------------------------------------------------------
total drift: 0.014054 -0.012811 0.001322
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3338686506 eV
energy without entropy= -383.3844047231 energy(sigma->0) = -383.35071401
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.500 0.013 2.186
5 0.673 1.516 0.017 2.207
6 0.671 1.501 0.017 2.189
7 0.667 0.960 0.333 1.960
8 0.673 0.961 0.320 1.953
9 0.679 0.964 0.268 1.911
10 0.682 0.986 0.235 1.904
11 0.679 0.979 0.234 1.891
12 0.668 0.975 0.346 1.989
13 0.672 0.957 0.316 1.945
14 0.673 0.963 0.274 1.910
15 0.679 0.985 0.241 1.905
16 0.679 0.970 0.228 1.877
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.952 0.010 4.203
20 1.245 2.945 0.010 4.200
21 1.243 2.951 0.010 4.204
22 1.234 2.982 0.004 4.220
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.011 4.199
25 0.974 2.198 0.006 3.178
26 0.964 2.230 0.014 3.208
27 0.975 2.212 0.015 3.203
28 0.975 2.194 0.006 3.175
29 0.961 2.256 0.015 3.231
30 0.965 2.224 0.014 3.203
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
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 0.153 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 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 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.165
50 0.162 0.004 0.000 0.166
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
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 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.165 0.004 0.000 0.170
70 0.167 0.004 0.000 0.171
71 0.160 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.13 55.79 3.04 91.96
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): 690.341
User time (sec): 623.091
System time (sec): 67.250
Elapsed time (sec): 690.881
Maximum memory used (kb): 1290324.
Average memory used (kb): N/A
Minor page faults: 350118
Major page faults: 0
Voluntary context switches: 11136