iterations/neb0_image06_iter68_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 12:45:53
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 0.217 0.526 0.329- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.269 0.396 0.281- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.139 0.455 0.230- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.649 0.643 0.484- 53 1.10 52 1.10 13 1.85 12 1.89
5 0.555 0.581 0.503- 56 1.08 55 1.08 57 1.09 12 1.86
6 0.594 0.776 0.483- 60 1.10 58 1.10 59 1.10 13 1.86
7 0.270 0.489 0.287- 18 1.64 17 1.65 2 1.86 1 1.87
8 0.170 0.535 0.248- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.360 0.538 0.363- 43 1.49 42 1.50 18 1.66 25 1.75
10 0.446 0.470 0.353- 45 1.45 44 1.49 25 1.74 27 1.75
11 0.376 0.421 0.489- 47 1.49 46 1.49 26 1.71 25 1.75
12 0.609 0.576 0.442- 22 1.65 21 1.66 5 1.86 4 1.89
13 0.642 0.728 0.437- 24 1.65 23 1.66 4 1.85 6 1.86
14 0.635 0.421 0.433- 64 1.47 63 1.51 22 1.64 28 1.74
15 0.570 0.322 0.363- 65 1.51 66 1.52 28 1.71 30 1.72
16 0.564 0.368 0.557- 67 1.48 68 1.51 29 1.72 28 1.79
17 0.283 0.521 0.189- 33 0.98 7 1.65
18 0.308 0.511 0.360- 7 1.64 9 1.66
19 0.195 0.562 0.154- 40 0.97 8 1.68
20 0.134 0.595 0.276- 41 0.96 8 1.67
21 0.598 0.585 0.334- 54 0.99 12 1.66
22 0.628 0.500 0.459- 14 1.64 12 1.65
23 0.638 0.715 0.328- 61 0.97 13 1.66
24 0.688 0.772 0.452- 62 0.98 13 1.65
25 0.394 0.473 0.402- 10 1.74 9 1.75 11 1.75
26 0.348 0.460 0.573- 49 1.01 48 1.02 11 1.71
27 0.463 0.554 0.343- 50 0.98 51 1.02 10 1.75
28 0.588 0.371 0.448- 15 1.71 14 1.74 16 1.79
29 0.600 0.386 0.644- 69 1.00 70 1.01 16 1.72
30 0.603 0.259 0.324- 72 1.02 71 1.03 15 1.72
31 0.206 0.498 0.388- 1 1.10
32 0.225 0.577 0.353- 1 1.11
33 0.258 0.542 0.158- 17 0.98
34 0.264 0.373 0.347- 2 1.10
35 0.301 0.377 0.255- 2 1.10
36 0.243 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.293- 3 1.10
39 0.161 0.415 0.207- 3 1.10
40 0.176 0.584 0.111- 19 0.97
41 0.107 0.582 0.302- 20 0.96
42 0.376 0.559 0.272- 9 1.50
43 0.362 0.597 0.424- 9 1.49
44 0.477 0.430 0.410- 10 1.49
45 0.449 0.445 0.262- 10 1.45
46 0.345 0.370 0.451- 11 1.49
47 0.416 0.388 0.526- 11 1.49
48 0.316 0.475 0.562- 26 1.02
49 0.364 0.489 0.617- 26 1.01
50 0.490 0.571 0.316- 27 0.98
51 0.456 0.583 0.397- 27 1.02
52 0.644 0.643 0.557- 4 1.10
53 0.683 0.626 0.473- 4 1.10
54 0.612 0.625 0.307- 21 0.99
55 0.559 0.580 0.575- 5 1.08
56 0.537 0.537 0.486- 5 1.08
57 0.535 0.625 0.485- 5 1.09
58 0.593 0.826 0.453- 6 1.10
59 0.596 0.782 0.555- 6 1.10
60 0.562 0.752 0.467- 6 1.10
61 0.644 0.753 0.289- 23 0.97
62 0.689 0.805 0.500- 24 0.98
63 0.646 0.417 0.335- 14 1.51
64 0.674 0.400 0.486- 14 1.47
65 0.527 0.290 0.395- 15 1.51
66 0.561 0.365 0.282- 15 1.52
67 0.527 0.416 0.565- 16 1.48
68 0.547 0.298 0.568- 16 1.51
69 0.605 0.434 0.659- 29 1.00
70 0.626 0.357 0.657- 29 1.01
71 0.628 0.270 0.279- 30 1.03
72 0.613 0.220 0.364- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.216899680 0.526401100 0.328865700
0.269174640 0.395953860 0.281201650
0.138814850 0.455242090 0.230227310
0.648679280 0.642844850 0.483809410
0.555365850 0.581470160 0.503369440
0.593866930 0.775527150 0.482501760
0.269892740 0.488802530 0.286742630
0.170263370 0.535147800 0.248361350
0.360126580 0.538002700 0.362907740
0.446195760 0.470341180 0.352732770
0.375748660 0.420632320 0.488730800
0.609183130 0.576176560 0.441682630
0.642186450 0.727992500 0.437260720
0.635113960 0.421458100 0.432872730
0.569818290 0.322205050 0.363224890
0.564113910 0.367950300 0.557473370
0.283281640 0.520761540 0.188797050
0.307835060 0.511498290 0.359862030
0.194693200 0.561874700 0.154308220
0.134485830 0.595460400 0.276336880
0.598281890 0.585209560 0.334001340
0.628434450 0.500156660 0.459481930
0.637999160 0.715071840 0.327944350
0.688306140 0.771539530 0.451872160
0.393580530 0.472715490 0.401695060
0.347544950 0.459987360 0.572942990
0.462694410 0.553923450 0.342713940
0.588396440 0.371252960 0.448496820
0.599659920 0.386043530 0.643796410
0.603456430 0.259141880 0.323797520
0.205510380 0.498035180 0.387657110
0.225182230 0.577246530 0.352595600
0.258259980 0.542449300 0.158345290
0.263959360 0.373081520 0.346910210
0.300880010 0.377039160 0.254534980
0.242569880 0.378967040 0.236494970
0.112260070 0.461510780 0.180110200
0.123306660 0.437849550 0.292775310
0.161214970 0.415191160 0.206865550
0.176202000 0.584342990 0.110962070
0.106559630 0.582477510 0.302377960
0.375716300 0.558795750 0.272014200
0.362027640 0.596536120 0.424493650
0.477093980 0.430429000 0.409961820
0.448714350 0.445371060 0.262029050
0.344601870 0.370213680 0.450514180
0.416191020 0.388142650 0.525961550
0.315691220 0.475443630 0.562378960
0.363931050 0.489415780 0.617011290
0.490268930 0.571092480 0.315742660
0.455833800 0.583047280 0.396782440
0.644091850 0.643162700 0.556833440
0.683027790 0.625932430 0.473051080
0.611522850 0.625457580 0.306816710
0.558779040 0.580270950 0.575112460
0.537380260 0.536874000 0.485734410
0.535312140 0.624846940 0.485265830
0.592851930 0.825808490 0.452990850
0.595525940 0.781682410 0.555331670
0.561862520 0.751506640 0.467343580
0.644348060 0.752680780 0.289097860
0.688883430 0.804882460 0.499625830
0.645553420 0.416947370 0.334606960
0.673822600 0.399882780 0.486156260
0.527300060 0.289848140 0.394662980
0.560620370 0.364896880 0.281649360
0.526943830 0.416005230 0.564502340
0.546982340 0.297505480 0.567957740
0.605357750 0.434056770 0.658966480
0.626472100 0.357310860 0.656859790
0.628169140 0.269917270 0.278812890
0.612801030 0.220363280 0.363898760
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)
0.21689968 0.52640110 0.32886570
0.26917464 0.39595386 0.28120165
0.13881485 0.45524209 0.23022731
0.64867928 0.64284485 0.48380941
0.55536585 0.58147016 0.50336944
0.59386693 0.77552715 0.48250176
0.26989274 0.48880253 0.28674263
0.17026337 0.53514780 0.24836135
0.36012658 0.53800270 0.36290774
0.44619576 0.47034118 0.35273277
0.37574866 0.42063232 0.48873080
0.60918313 0.57617656 0.44168263
0.64218645 0.72799250 0.43726072
0.63511396 0.42145810 0.43287273
0.56981829 0.32220505 0.36322489
0.56411391 0.36795030 0.55747337
0.28328164 0.52076154 0.18879705
0.30783506 0.51149829 0.35986203
0.19469320 0.56187470 0.15430822
0.13448583 0.59546040 0.27633688
0.59828189 0.58520956 0.33400134
0.62843445 0.50015666 0.45948193
0.63799916 0.71507184 0.32794435
0.68830614 0.77153953 0.45187216
0.39358053 0.47271549 0.40169506
0.34754495 0.45998736 0.57294299
0.46269441 0.55392345 0.34271394
0.58839644 0.37125296 0.44849682
0.59965992 0.38604353 0.64379641
0.60345643 0.25914188 0.32379752
0.20551038 0.49803518 0.38765711
0.22518223 0.57724653 0.35259560
0.25825998 0.54244930 0.15834529
0.26395936 0.37308152 0.34691021
0.30088001 0.37703916 0.25453498
0.24256988 0.37896704 0.23649497
0.11226007 0.46151078 0.18011020
0.12330666 0.43784955 0.29277531
0.16121497 0.41519116 0.20686555
0.17620200 0.58434299 0.11096207
0.10655963 0.58247751 0.30237796
0.37571630 0.55879575 0.27201420
0.36202764 0.59653612 0.42449365
0.47709398 0.43042900 0.40996182
0.44871435 0.44537106 0.26202905
0.34460187 0.37021368 0.45051418
0.41619102 0.38814265 0.52596155
0.31569122 0.47544363 0.56237896
0.36393105 0.48941578 0.61701129
0.49026893 0.57109248 0.31574266
0.45583380 0.58304728 0.39678244
0.64409185 0.64316270 0.55683344
0.68302779 0.62593243 0.47305108
0.61152285 0.62545758 0.30681671
0.55877904 0.58027095 0.57511246
0.53738026 0.53687400 0.48573441
0.53531214 0.62484694 0.48526583
0.59285193 0.82580849 0.45299085
0.59552594 0.78168241 0.55533167
0.56186252 0.75150664 0.46734358
0.64434806 0.75268078 0.28909786
0.68888343 0.80488246 0.49962583
0.64555342 0.41694737 0.33460696
0.67382260 0.39988278 0.48615626
0.52730006 0.28984814 0.39466298
0.56062037 0.36489688 0.28164936
0.52694383 0.41600523 0.56450234
0.54698234 0.29750548 0.56795774
0.60535775 0.43405677 0.65896648
0.62647210 0.35731086 0.65685979
0.62816914 0.26991727 0.27881289
0.61280103 0.22036328 0.36389876
position of ions in cartesian coordinates (Angst):
6.50699040 10.52802200 4.93298550
8.07523920 7.91907720 4.21802475
4.16444550 9.10484180 3.45340965
19.46037840 12.85689700 7.25714115
16.66097550 11.62940320 7.55054160
17.81600790 15.51054300 7.23752640
8.09678220 9.77605060 4.30113945
5.10790110 10.70295600 3.72542025
10.80379740 10.76005400 5.44361610
13.38587280 9.40682360 5.29099155
11.27245980 8.41264640 7.33096200
18.27549390 11.52353120 6.62523945
19.26559350 14.55985000 6.55891080
19.05341880 8.42916200 6.49309095
17.09454870 6.44410100 5.44837335
16.92341730 7.35900600 8.36210055
8.49844920 10.41523080 2.83195575
9.23505180 10.22996580 5.39793045
5.84079600 11.23749400 2.31462330
4.03457490 11.90920800 4.14505320
17.94845670 11.70419120 5.01002010
18.85303350 10.00313320 6.89222895
19.13997480 14.30143680 4.91916525
20.64918420 15.43079060 6.77808240
11.80741590 9.45430980 6.02542590
10.42634850 9.19974720 8.59414485
13.88083230 11.07846900 5.14070910
17.65189320 7.42505920 6.72745230
17.98979760 7.72087060 9.65694615
18.10369290 5.18283760 4.85696280
6.16531140 9.96070360 5.81485665
6.75546690 11.54493060 5.28893400
7.74779940 10.84898600 2.37517935
7.91878080 7.46163040 5.20365315
9.02640030 7.54078320 3.81802470
7.27709640 7.57934080 3.54742455
3.36780210 9.23021560 2.70165300
3.69919980 8.75699100 4.39162965
4.83644910 8.30382320 3.10298325
5.28606000 11.68685980 1.66443105
3.19678890 11.64955020 4.53566940
11.27148900 11.17591500 4.08021300
10.86082920 11.93072240 6.36740475
14.31281940 8.60858000 6.14942730
13.46143050 8.90742120 3.93043575
10.33805610 7.40427360 6.75771270
12.48573060 7.76285300 7.88942325
9.47073660 9.50887260 8.43568440
10.91793150 9.78831560 9.25516935
14.70806790 11.42184960 4.73613990
13.67501400 11.66094560 5.95173660
19.32275550 12.86325400 8.35250160
20.49083370 12.51864860 7.09576620
18.34568550 12.50915160 4.60225065
16.76337120 11.60541900 8.62668690
16.12140780 10.73748000 7.28601615
16.05936420 12.49693880 7.27898745
17.78555790 16.51616980 6.79486275
17.86577820 15.63364820 8.32997505
16.85587560 15.03013280 7.01015370
19.33044180 15.05361560 4.33646790
20.66650290 16.09764920 7.49438745
19.36660260 8.33894740 5.01910440
20.21467800 7.99765560 7.29234390
15.81900180 5.79696280 5.91994470
16.81861110 7.29793760 4.22474040
15.80831490 8.32010460 8.46753510
16.40947020 5.95010960 8.51936610
18.16073250 8.68113540 9.88449720
18.79416300 7.14621720 9.85289685
18.84507420 5.39834540 4.18219335
18.38403090 4.40726560 5.45848140
--------------------------------------------------------------------------------------------------------
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 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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 2406
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1453042E+04 (-0.4425474E+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 = 14829.21031145
-Hartree energ DENC = -20338.94643776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35991836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04769994
eigenvalues EBANDS = -1107.47907877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.04236540 eV
energy without entropy = 1452.99466546 energy(sigma->0) = 1453.02646542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1222239E+04 (-0.1145248E+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 = 14829.21031145
-Hartree energ DENC = -20338.94643776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35991836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03564376
eigenvalues EBANDS = -2329.70635523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.80303276 eV
energy without entropy = 230.76738900 energy(sigma->0) = 230.79115151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5956692E+03 (-0.5921724E+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 = 14829.21031145
-Hartree energ DENC = -20338.94643776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35991836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02952930
eigenvalues EBANDS = -2925.36948948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.86621595 eV
energy without entropy = -364.89574525 energy(sigma->0) = -364.87605905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6881026E+02 (-0.6856311E+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 = 14829.21031145
-Hartree energ DENC = -20338.94643776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35991836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03014702
eigenvalues EBANDS = -2994.18036501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.67647376 eV
energy without entropy = -433.70662078 energy(sigma->0) = -433.68652276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1547107E+01 (-0.1544150E+01)
number of electron 183.9999936 magnetization
augmentation part 8.3131678 magnetization
Broyden mixing:
rms(total) = 0.42930E+01 rms(broyden)= 0.42906E+01
rms(prec ) = 0.44535E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -20338.94643776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.35991836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03067240
eigenvalues EBANDS = -2995.72799735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22358072 eV
energy without entropy = -435.25425312 energy(sigma->0) = -435.23380485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4646683E+02 (-0.1502500E+02)
number of electron 183.9999946 magnetization
augmentation part 6.4114274 magnetization
Broyden mixing:
rms(total) = 0.20980E+01 rms(broyden)= 0.20972E+01
rms(prec ) = 0.21365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -20769.66262303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.77907839
PAW double counting = 10180.68256565 -10035.23863650
entropy T*S EENTRO = 0.04417022
eigenvalues EBANDS = -2538.81332221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.75675043 eV
energy without entropy = -388.80092065 energy(sigma->0) = -388.77147384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3520418E+01 (-0.1371245E+01)
number of electron 183.9999947 magnetization
augmentation part 6.1179836 magnetization
Broyden mixing:
rms(total) = 0.10470E+01 rms(broyden)= 0.10467E+01
rms(prec ) = 0.10720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -20914.16792314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.05280932
PAW double counting = 15166.12994452 -15021.43188956
entropy T*S EENTRO = 0.02564490
eigenvalues EBANDS = -2398.29693531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23633223 eV
energy without entropy = -385.26197713 energy(sigma->0) = -385.24488053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1474883E+01 (-0.2086782E+00)
number of electron 183.9999947 magnetization
augmentation part 6.2106266 magnetization
Broyden mixing:
rms(total) = 0.44207E+00 rms(broyden)= 0.44197E+00
rms(prec ) = 0.46240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.2402 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -20987.61336000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.03354142
PAW double counting = 17425.27052644 -17280.78812764
entropy T*S EENTRO = 0.04120902
eigenvalues EBANDS = -2327.15725537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76144907 eV
energy without entropy = -383.80265809 energy(sigma->0) = -383.77518541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5397681E+00 (-0.2019421E+00)
number of electron 183.9999947 magnetization
augmentation part 6.1902440 magnetization
Broyden mixing:
rms(total) = 0.12959E+00 rms(broyden)= 0.12941E+00
rms(prec ) = 0.14801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
2.3230 1.0545 1.0545 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21069.54304551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10400349
PAW double counting = 19090.83128222 -18946.65047588
entropy T*S EENTRO = 0.02541016
eigenvalues EBANDS = -2248.44087249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22168095 eV
energy without entropy = -383.24709112 energy(sigma->0) = -383.23015101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7683621E-01 (-0.1707076E-01)
number of electron 183.9999947 magnetization
augmentation part 6.1772261 magnetization
Broyden mixing:
rms(total) = 0.95658E-01 rms(broyden)= 0.95613E-01
rms(prec ) = 0.11210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.2570 1.2363 0.8396 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21089.40307808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71641408
PAW double counting = 19236.66471894 -19092.47541973
entropy T*S EENTRO = 0.02407987
eigenvalues EBANDS = -2229.12357688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14484474 eV
energy without entropy = -383.16892462 energy(sigma->0) = -383.15287137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2664723E-01 (-0.1480051E-01)
number of electron 183.9999947 magnetization
augmentation part 6.1760379 magnetization
Broyden mixing:
rms(total) = 0.60226E-01 rms(broyden)= 0.60189E-01
rms(prec ) = 0.76545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.2499 1.3320 1.0545 1.0545 0.8585 0.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21102.06438879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88889734
PAW double counting = 19206.20158613 -19061.95885124
entropy T*S EENTRO = 0.02332469
eigenvalues EBANDS = -2216.66078270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11819751 eV
energy without entropy = -383.14152220 energy(sigma->0) = -383.12597241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2295062E-01 (-0.2064222E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1737372 magnetization
Broyden mixing:
rms(total) = 0.49485E-01 rms(broyden)= 0.49460E-01
rms(prec ) = 0.64218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.2005 2.2005 1.1077 1.1077 0.8535 0.7948 0.7948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21115.46677769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14419598
PAW double counting = 19212.85404103 -19068.57927969
entropy T*S EENTRO = 0.03139454
eigenvalues EBANDS = -2203.53083810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09524689 eV
energy without entropy = -383.12664143 energy(sigma->0) = -383.10571174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1255706E-01 (-0.1435645E-01)
number of electron 183.9999947 magnetization
augmentation part 6.1685990 magnetization
Broyden mixing:
rms(total) = 0.80951E-01 rms(broyden)= 0.80754E-01
rms(prec ) = 0.92594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.2804 2.2804 1.0983 1.0983 0.7721 0.7721 0.5791 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21136.25786163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47596305
PAW double counting = 19192.01528926 -19047.68895990
entropy T*S EENTRO = 0.03509137
eigenvalues EBANDS = -2183.11422903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08268983 eV
energy without entropy = -383.11778120 energy(sigma->0) = -383.09438695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9391691E-02 (-0.6634428E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1697879 magnetization
Broyden mixing:
rms(total) = 0.26433E-01 rms(broyden)= 0.26210E-01
rms(prec ) = 0.36450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
2.5732 2.5732 1.1298 1.1298 0.9785 0.9785 0.8805 0.4920 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21140.48022692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53973849
PAW double counting = 19192.30036053 -19047.96785912
entropy T*S EENTRO = 0.03659488
eigenvalues EBANDS = -2178.95392306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07329814 eV
energy without entropy = -383.10989302 energy(sigma->0) = -383.08549643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3306420E-02 (-0.1406928E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1674464 magnetization
Broyden mixing:
rms(total) = 0.35980E-01 rms(broyden)= 0.35955E-01
rms(prec ) = 0.43247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
3.4198 2.5489 1.3638 1.1376 1.1376 0.9235 0.9235 0.6665 0.6665 0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21155.18489597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72411059
PAW double counting = 19169.97783297 -19025.62022296
entropy T*S EENTRO = 0.03719405
eigenvalues EBANDS = -2164.46264029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07660456 eV
energy without entropy = -383.11379861 energy(sigma->0) = -383.08900258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5897055E-02 (-0.1313458E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1662086 magnetization
Broyden mixing:
rms(total) = 0.18169E-01 rms(broyden)= 0.18143E-01
rms(prec ) = 0.22154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
3.5138 2.5118 1.3402 1.3402 0.8688 0.8688 0.9707 0.9707 0.8163 0.5162
0.5162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21167.91505491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86873956
PAW double counting = 19154.99864515 -19010.63030103
entropy T*S EENTRO = 0.03847612
eigenvalues EBANDS = -2151.89502355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08250162 eV
energy without entropy = -383.12097774 energy(sigma->0) = -383.09532699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6685518E-02 (-0.2821793E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1667726 magnetization
Broyden mixing:
rms(total) = 0.96494E-02 rms(broyden)= 0.96135E-02
rms(prec ) = 0.13456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
3.7127 2.4596 1.4092 1.4092 1.0682 1.0682 0.9872 0.9872 0.7842 0.7842
0.5229 0.5229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21170.83255703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87991487
PAW double counting = 19153.12625865 -19008.75590393
entropy T*S EENTRO = 0.03896522
eigenvalues EBANDS = -2148.99788197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08918713 eV
energy without entropy = -383.12815235 energy(sigma->0) = -383.10217554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1068835E-01 (-0.1490076E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1668117 magnetization
Broyden mixing:
rms(total) = 0.11325E-01 rms(broyden)= 0.11290E-01
rms(prec ) = 0.13621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
4.6043 2.3717 1.9121 1.9121 1.1630 1.0733 1.0733 0.8777 0.8777 0.7268
0.7268 0.5476 0.5476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21176.04969207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90506278
PAW double counting = 19154.00430990 -19009.63140723
entropy T*S EENTRO = 0.03981706
eigenvalues EBANDS = -2143.81998297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09987548 eV
energy without entropy = -383.13969254 energy(sigma->0) = -383.11314784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9468093E-02 (-0.1272645E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1664249 magnetization
Broyden mixing:
rms(total) = 0.95509E-02 rms(broyden)= 0.95482E-02
rms(prec ) = 0.10921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
5.5771 2.7823 2.3450 1.5546 1.1305 1.1305 1.0927 1.0927 0.9178 0.9178
0.7213 0.7213 0.5282 0.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21181.45543443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92713880
PAW double counting = 19150.40676459 -19006.03056864
entropy T*S EENTRO = 0.03995089
eigenvalues EBANDS = -2138.44921184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10934358 eV
energy without entropy = -383.14929447 energy(sigma->0) = -383.12266054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5139742E-02 (-0.7948226E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1662420 magnetization
Broyden mixing:
rms(total) = 0.97572E-02 rms(broyden)= 0.97547E-02
rms(prec ) = 0.10812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
6.0296 2.7898 2.3718 1.3598 1.3598 1.2843 1.0469 1.0469 0.9394 0.9394
0.7534 0.7534 0.5293 0.5293 0.5160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21183.40580156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92899438
PAW double counting = 19147.13725958 -19002.76134017
entropy T*S EENTRO = 0.03979014
eigenvalues EBANDS = -2136.50540273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11448332 eV
energy without entropy = -383.15427346 energy(sigma->0) = -383.12774670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2238185E-02 (-0.2155706E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1660032 magnetization
Broyden mixing:
rms(total) = 0.49124E-02 rms(broyden)= 0.49036E-02
rms(prec ) = 0.55433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
6.3459 2.9814 2.3958 1.3766 1.3766 1.3389 1.0259 1.0259 1.0560 1.0560
0.7868 0.7868 0.6628 0.6628 0.5312 0.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21184.05116390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92970807
PAW double counting = 19147.15227490 -19002.77630314
entropy T*S EENTRO = 0.03950112
eigenvalues EBANDS = -2135.86275561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11672150 eV
energy without entropy = -383.15622262 energy(sigma->0) = -383.12988854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2841071E-02 (-0.1265568E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1660431 magnetization
Broyden mixing:
rms(total) = 0.37716E-02 rms(broyden)= 0.37703E-02
rms(prec ) = 0.43051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
6.7185 3.0358 2.3371 1.7229 1.7229 1.1579 1.1579 1.1685 1.0133 1.0133
0.9308 0.8210 0.8210 0.6591 0.6591 0.5341 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21184.50770871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92638086
PAW double counting = 19149.39992266 -19005.02391322
entropy T*S EENTRO = 0.03948460
eigenvalues EBANDS = -2135.40574582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11956257 eV
energy without entropy = -383.15904717 energy(sigma->0) = -383.13272411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3076324E-02 (-0.2365770E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1659338 magnetization
Broyden mixing:
rms(total) = 0.26238E-02 rms(broyden)= 0.26059E-02
rms(prec ) = 0.29155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
7.2246 3.4472 2.3310 2.0308 2.0308 1.3136 1.1656 1.1656 0.9672 0.9672
0.8511 0.8511 0.8359 0.8359 0.5343 0.5343 0.7119 0.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21184.87975054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92238426
PAW double counting = 19151.58440358 -19007.20802748
entropy T*S EENTRO = 0.03918201
eigenvalues EBANDS = -2135.03284777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12263890 eV
energy without entropy = -383.16182091 energy(sigma->0) = -383.13569957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1838636E-02 (-0.1038867E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1658749 magnetization
Broyden mixing:
rms(total) = 0.27946E-02 rms(broyden)= 0.27922E-02
rms(prec ) = 0.30553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6218
7.5464 3.9788 2.4369 2.4369 1.4643 1.4643 1.0532 1.0532 1.2158 1.2158
1.1880 0.8689 0.8689 0.8202 0.8202 0.5348 0.5348 0.6561 0.6561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21185.04152352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91850394
PAW double counting = 19153.29613149 -19008.91994919
entropy T*S EENTRO = 0.03907760
eigenvalues EBANDS = -2134.86873490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12447753 eV
energy without entropy = -383.16355513 energy(sigma->0) = -383.13750340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6216971E-03 (-0.3181491E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1658516 magnetization
Broyden mixing:
rms(total) = 0.21655E-02 rms(broyden)= 0.21653E-02
rms(prec ) = 0.23754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
7.8339 4.3933 2.5129 2.5129 1.6353 1.6353 1.2448 1.0233 1.0233 1.1044
1.1044 0.9700 0.9700 0.8261 0.8261 0.5344 0.5344 0.7775 0.6874 0.6874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21185.10779143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91680915
PAW double counting = 19153.37235537 -19008.99608581
entropy T*S EENTRO = 0.03910128
eigenvalues EBANDS = -2134.80150485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12509923 eV
energy without entropy = -383.16420051 energy(sigma->0) = -383.13813299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3367809E-03 (-0.1155721E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1658526 magnetization
Broyden mixing:
rms(total) = 0.11166E-02 rms(broyden)= 0.11149E-02
rms(prec ) = 0.12295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
8.0326 4.5497 2.5243 2.5243 1.8230 1.8230 1.0592 1.0592 1.2933 1.1639
1.1639 1.0295 1.0295 0.8493 0.8493 0.8252 0.8252 0.5345 0.5345 0.6753
0.6753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21185.12972213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91605525
PAW double counting = 19153.24249927 -19008.86626548
entropy T*S EENTRO = 0.03916514
eigenvalues EBANDS = -2134.77918511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12543601 eV
energy without entropy = -383.16460115 energy(sigma->0) = -383.13849106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2195267E-03 (-0.1205079E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1658528 magnetization
Broyden mixing:
rms(total) = 0.37901E-03 rms(broyden)= 0.37331E-03
rms(prec ) = 0.43455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
8.0318 4.7765 2.4892 2.4892 2.0245 2.0245 1.5258 1.0437 1.0437 1.0394
1.0394 1.1681 1.1681 0.8465 0.8465 0.9123 0.9123 0.5345 0.5345 0.7650
0.6812 0.6812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21185.17999999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91634377
PAW double counting = 19152.83352897 -19008.45728564
entropy T*S EENTRO = 0.03922672
eigenvalues EBANDS = -2134.72948642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12565554 eV
energy without entropy = -383.16488226 energy(sigma->0) = -383.13873111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1620754E-03 (-0.3251727E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1658772 magnetization
Broyden mixing:
rms(total) = 0.22197E-03 rms(broyden)= 0.22131E-03
rms(prec ) = 0.27134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7007
8.4122 5.0684 2.4661 2.4661 2.3980 1.8777 1.8777 1.0699 1.0699 1.2724
1.2724 1.1073 1.1073 0.8462 0.8462 0.9527 0.8815 0.8815 0.8222 0.5345
0.5345 0.6761 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21185.18788225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91595030
PAW double counting = 19152.58477433 -19008.20861351
entropy T*S EENTRO = 0.03923759
eigenvalues EBANDS = -2134.72130112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12581761 eV
energy without entropy = -383.16505520 energy(sigma->0) = -383.13889681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1198406E-03 (-0.4739753E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1658924 magnetization
Broyden mixing:
rms(total) = 0.41577E-03 rms(broyden)= 0.41522E-03
rms(prec ) = 0.46006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
8.5089 5.3956 2.8072 2.1540 2.1540 2.2526 2.2526 1.3983 1.0692 1.0692
1.0692 1.0692 1.1599 1.1599 0.8491 0.8491 0.9176 0.9176 0.8550 0.8550
0.5345 0.5345 0.6771 0.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21185.21032824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91594238
PAW double counting = 19152.36505837 -19007.98891609
entropy T*S EENTRO = 0.03926169
eigenvalues EBANDS = -2134.69897262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12593746 eV
energy without entropy = -383.16519915 energy(sigma->0) = -383.13902469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3976337E-04 (-0.1774150E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1658796 magnetization
Broyden mixing:
rms(total) = 0.14979E-03 rms(broyden)= 0.14919E-03
rms(prec ) = 0.16763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
8.6573 5.7070 3.2373 2.5361 2.1259 2.1259 1.8238 1.8238 1.1070 1.1070
1.1337 1.1337 1.1889 1.1889 0.8466 0.8466 0.9550 0.9550 0.5345 0.5345
0.8406 0.8406 0.8559 0.6768 0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21185.21690068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91605328
PAW double counting = 19152.45278695 -19008.07664216
entropy T*S EENTRO = 0.03923728
eigenvalues EBANDS = -2134.69252895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12597722 eV
energy without entropy = -383.16521450 energy(sigma->0) = -383.13905631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2883907E-04 (-0.1255867E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1658784 magnetization
Broyden mixing:
rms(total) = 0.82418E-04 rms(broyden)= 0.81998E-04
rms(prec ) = 0.94361E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
8.6634 5.8611 3.2594 2.5244 2.1092 2.1092 1.9137 1.9137 1.0947 1.0947
1.0791 1.0791 1.0644 1.0644 1.1253 1.1253 0.8483 0.8483 0.8777 0.8777
0.8868 0.8868 0.5345 0.5345 0.6768 0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21185.22074759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91604181
PAW double counting = 19152.41748556 -19008.04130094
entropy T*S EENTRO = 0.03923131
eigenvalues EBANDS = -2134.68873325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12600606 eV
energy without entropy = -383.16523737 energy(sigma->0) = -383.13908316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6543973E-05 (-0.4066656E-07)
number of electron 183.9999947 magnetization
augmentation part 6.1658784 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14829.21031145
-Hartree energ DENC = -21185.22150787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91606079
PAW double counting = 19152.45351787 -19008.07733612
entropy T*S EENTRO = 0.03923747
eigenvalues EBANDS = -2134.68800179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12601260 eV
energy without entropy = -383.16525007 energy(sigma->0) = -383.13909176
--------------------------------------------------------------------------------------------------------
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 -57.5201 2 -57.3873 3 -57.9384 4 -57.6384 5 -57.3842
6 -58.0211 7 -92.9602 8 -93.4734 9 -93.0289 10 -92.7966
11 -92.6930 12 -93.1999 13 -93.5317 14 -93.1679 15 -92.6322
16 -92.9913 17 -79.3521 18 -79.6243 19 -80.4001 20 -80.2009
21 -79.5761 22 -79.8989 23 -80.5475 24 -80.3257 25 -71.9502
26 -72.0924 27 -72.1975 28 -72.0017 29 -72.5422 30 -72.1050
31 -41.6831 32 -41.5681 33 -43.4081 34 -41.2161 35 -41.1769
36 -41.2938 37 -41.7161 38 -41.7553 39 -41.6821 40 -44.7804
41 -44.7624 42 -39.6150 43 -39.7999 44 -39.7268 45 -39.9373
46 -39.6290 47 -39.8006 48 -42.8447 49 -42.9104 50 -43.2400
51 -42.8747 52 -41.7800 53 -41.7194 54 -43.5618 55 -41.4704
56 -41.4047 57 -41.4277 58 -41.8547 59 -41.8751 60 -41.8177
61 -44.8671 62 -44.6654 63 -39.7641 64 -39.9957 65 -39.5690
66 -39.4526 67 -39.9878 68 -39.8179 69 -43.3981 70 -43.3405
71 -42.7685 72 -42.8386
E-fermi : -5.0718 XC(G=0): -1.0281 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1326 2.00000
2 -24.9917 2.00000
3 -24.5469 2.00000
4 -24.4536 2.00000
5 -24.2150 2.00000
6 -24.0378 2.00000
7 -23.7099 2.00000
8 -23.4965 2.00000
9 -20.7931 2.00000
10 -20.5695 2.00000
11 -20.2917 2.00000
12 -20.2850 2.00000
13 -19.6390 2.00000
14 -19.5231 2.00000
15 -17.3350 2.00000
16 -17.1993 2.00000
17 -16.8614 2.00000
18 -16.6812 2.00000
19 -16.4228 2.00000
20 -16.2777 2.00000
21 -13.7731 2.00000
22 -13.5735 2.00000
23 -13.4578 2.00000
24 -13.1535 2.00000
25 -12.8724 2.00000
26 -12.8476 2.00000
27 -12.5999 2.00000
28 -12.4927 2.00000
29 -12.2577 2.00000
30 -12.1244 2.00000
31 -11.7761 2.00000
32 -11.7230 2.00000
33 -11.5857 2.00000
34 -11.3521 2.00000
35 -11.2803 2.00000
36 -11.2263 2.00000
37 -10.5982 2.00000
38 -10.4565 2.00000
39 -10.2811 2.00000
40 -10.1454 2.00000
41 -10.0331 2.00000
42 -9.9011 2.00000
43 -9.8940 2.00000
44 -9.7463 2.00000
45 -9.6916 2.00000
46 -9.6562 2.00000
47 -9.5276 2.00000
48 -9.4833 2.00000
49 -9.4286 2.00000
50 -9.3557 2.00000
51 -9.3089 2.00000
52 -9.2722 2.00000
53 -9.1108 2.00000
54 -9.0769 2.00000
55 -9.0559 2.00000
56 -8.9229 2.00000
57 -8.8621 2.00000
58 -8.7488 2.00000
59 -8.6874 2.00000
60 -8.6079 2.00000
61 -8.4616 2.00000
62 -8.3703 2.00000
63 -8.2198 2.00000
64 -8.1750 2.00000
65 -8.1618 2.00000
66 -8.0633 2.00000
67 -7.9811 2.00000
68 -7.8979 2.00000
69 -7.8838 2.00000
70 -7.7542 2.00000
71 -7.5708 2.00000
72 -7.5516 2.00000
73 -7.4902 2.00000
74 -7.3454 2.00000
75 -7.2269 2.00000
76 -7.1622 2.00000
77 -7.0252 2.00000
78 -6.9819 2.00000
79 -6.8414 2.00000
80 -6.7954 2.00000
81 -6.7870 2.00000
82 -6.6903 2.00000
83 -6.6316 2.00000
84 -6.5203 2.00000
85 -6.1718 2.00000
86 -6.0499 2.00000
87 -5.9080 2.00000
88 -5.7740 2.00001
89 -5.6419 2.00042
90 -5.3257 2.07033
91 -5.2634 2.04049
92 -5.2034 1.88875
93 -0.8581 -0.00000
94 -0.7260 -0.00000
95 -0.4302 -0.00000
96 -0.2877 -0.00000
97 -0.1770 -0.00000
98 -0.1303 -0.00000
99 -0.0406 -0.00000
100 -0.0051 -0.00000
101 0.1740 -0.00000
102 0.2437 -0.00000
103 0.2610 0.00000
104 0.3415 0.00000
105 0.3884 0.00000
106 0.4121 0.00000
107 0.5150 0.00000
108 0.5370 0.00000
109 0.5424 0.00000
110 0.6214 0.00000
111 0.6466 0.00000
112 0.6822 0.00000
113 0.6881 0.00000
114 0.7093 0.00000
115 0.7631 0.00000
116 0.7877 0.00000
117 0.8151 0.00000
118 0.8359 0.00000
119 0.8464 0.00000
120 0.8764 0.00000
121 0.9038 0.00000
122 0.9223 0.00000
123 0.9811 0.00000
124 1.0536 0.00000
125 1.0649 0.00000
126 1.0863 0.00000
127 1.1050 0.00000
128 1.1267 0.00000
129 1.1613 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.993 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.005 8.439 -0.003 0.005 -18.647 0.005 -0.010
-0.010 -0.013 -0.003 8.434 -0.002 0.005 -18.638 0.003
0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.318 -3.111 0.091 0.192 -0.024 0.014 0.030 -0.004
-3.111 1.350 -0.070 -0.152 0.031 -0.008 -0.017 0.003
0.091 -0.070 1.593 -0.001 -0.009 0.138 -0.003 0.005
0.192 -0.152 -0.001 1.590 0.001 -0.003 0.132 -0.002
-0.024 0.031 -0.009 0.001 1.620 0.005 -0.002 0.126
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.004 0.003 0.005 -0.002 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4804.37953 4338.37130 5686.44704 626.36905 -467.53434 1237.41994
Hartree 6785.60525 6454.23870 7945.37891 551.45412 -403.94206 1206.14729
E(xc) -724.58194 -724.82092 -724.81561 0.23368 -0.38652 -0.21042
Local -13576.30116-12779.16480-15605.66892 -1174.15038 851.38270 -2449.46369
n-local -66.23023 -63.53339 -64.51298 -1.61979 1.96662 -0.73640
augment 10.90311 10.22302 10.02244 -0.23266 1.32949 -0.04438
Kinetic 2748.25174 2743.39177 2731.79542 -1.96416 18.93482 8.17702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2109604 -8.5315754 -8.5909472 0.0898631 1.7507029 1.2893608
in kB -0.9276536 -1.5187885 -1.5293579 0.0159974 0.3116596 0.2295316
external PRESSURE = -1.3252667 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 -.320E+02 -.106E+03 -.105E+03 0.308E+02 0.103E+03 -.136E+01 0.134E+01 0.313E+01 0.113E-03 -.415E-04 0.115E-03
0.601E+02 0.186E+03 0.272E+02 -.597E+02 -.183E+03 -.268E+02 -.437E+00 -.299E+01 -.370E+00 0.186E-03 -.201E-04 -.165E-04
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0.644E+02 -.653E+02 -.110E+03 -.612E+02 0.656E+02 0.109E+03 -.281E+01 -.180E+00 0.156E+01 -.363E-03 -.320E-04 -.830E-04
0.554E+02 -.149E+03 -.626E+02 -.532E+02 0.148E+03 0.615E+02 -.230E+01 0.195E+01 0.118E+01 -.110E-03 -.233E-03 0.104E-03
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0.859E+02 -.673E+02 -.119E+03 -.938E+02 0.665E+02 0.138E+03 0.839E+01 0.103E+01 -.189E+02 0.501E-03 -.483E-05 -.441E-04
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0.385E+01 0.678E+02 0.277E+02 -.675E+00 -.716E+02 -.294E+02 -.323E+01 0.392E+01 0.172E+01 0.451E-04 -.683E-05 -.116E-04
0.655E+02 -.598E+02 0.940E+02 -.704E+02 0.639E+02 -.100E+03 0.468E+01 -.399E+01 0.580E+01 0.279E-04 -.221E-04 -.380E-04
0.114E+03 0.199E+01 -.460E+02 -.122E+03 -.418E+01 0.497E+02 0.755E+01 0.207E+01 -.351E+01 -.182E-04 -.324E-04 0.635E-04
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0.274E+02 0.608E+02 -.335E+01 -.293E+02 -.629E+02 0.220E+01 0.192E+01 0.210E+01 0.120E+01 0.462E-04 0.757E-05 -.485E-04
-.165E+02 0.429E+02 -.326E+02 0.191E+02 -.443E+02 0.338E+02 -.255E+01 0.140E+01 -.119E+01 0.464E-04 0.514E-04 -.739E-04
0.872E+02 -.180E+02 -.275E+02 -.940E+02 0.201E+02 0.264E+02 0.681E+01 -.210E+01 0.110E+01 -.333E-04 0.462E-04 -.117E-04
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-.360E+02 -.601E+02 0.799E+02 0.389E+02 0.662E+02 -.832E+02 -.308E+01 -.639E+01 0.344E+01 -.676E-04 -.473E-04 -.704E-04
0.540E+01 -.130E+02 -.860E+02 -.476E+01 0.129E+02 0.922E+02 -.453E+00 0.154E+00 -.560E+01 -.666E-04 -.178E-05 0.314E-04
0.394E+02 0.315E+02 -.964E+01 -.430E+02 -.369E+02 0.799E+01 0.290E+01 0.480E+01 0.139E+01 -.131E-03 0.302E-05 -.519E-04
0.463E+02 -.612E+02 -.834E+01 -.495E+02 0.658E+02 0.688E+01 0.307E+01 -.434E+01 0.136E+01 -.102E-03 -.354E-04 -.349E-04
0.120E+02 -.825E+02 0.143E+02 -.122E+02 0.875E+02 -.165E+02 0.209E+00 -.494E+01 0.215E+01 -.339E-04 -.336E-04 0.163E-04
0.477E+01 -.365E+02 -.735E+02 -.456E+01 0.371E+02 0.788E+02 -.160E+00 -.622E+00 -.533E+01 -.254E-04 -.320E-04 0.954E-04
0.623E+02 -.150E+02 0.310E+00 -.671E+02 0.125E+02 -.146E+01 0.479E+01 0.233E+01 0.111E+01 -.730E-04 -.722E-04 0.318E-05
-.312E+02 -.888E+02 0.887E+02 0.328E+02 0.951E+02 -.939E+02 -.163E+01 -.630E+01 0.516E+01 -.227E-04 -.366E-04 -.900E-04
-.379E+02 -.870E+02 -.738E+02 0.383E+02 0.922E+02 0.792E+02 -.383E+00 -.551E+01 -.581E+01 -.239E-04 0.526E-05 0.834E-04
-.467E+02 0.148E+02 0.524E+02 0.473E+02 -.150E+02 -.551E+02 -.616E+00 0.118E+00 0.293E+01 0.598E-05 0.970E-04 -.439E-04
-.724E+02 0.276E+02 -.189E+02 0.751E+02 -.287E+02 0.208E+02 -.253E+01 0.901E+00 -.171E+01 0.111E-04 0.233E-04 0.241E-04
0.360E+02 0.456E+02 0.860E+00 -.384E+02 -.468E+02 0.270E-01 0.257E+01 0.131E+01 -.866E+00 -.193E-03 0.727E-04 0.477E-04
0.571E+01 0.235E+01 0.534E+02 -.617E+01 -.899E+00 -.554E+02 0.572E+00 -.164E+01 0.238E+01 -.136E-03 0.188E-03 -.588E-04
0.343E+02 -.165E+01 -.295E+02 -.369E+02 0.389E+01 0.297E+02 0.245E+01 -.204E+01 -.217E+00 -.843E-04 0.628E-04 -.870E-05
0.167E+02 0.583E+02 -.251E+02 -.176E+02 -.608E+02 0.254E+02 0.107E+01 0.280E+01 -.317E+00 -.476E-04 0.257E-04 0.161E-04
-.282E+02 -.585E+02 -.565E+02 0.296E+02 0.664E+02 0.585E+02 -.121E+01 -.726E+01 -.179E+01 -.282E-04 0.295E-04 0.178E-04
-.775E+02 0.581E+02 -.454E+02 0.837E+02 -.626E+02 0.470E+02 -.588E+01 0.428E+01 -.152E+01 -.133E-04 0.275E-04 0.630E-05
-.702E+02 0.126E+02 0.653E+02 0.749E+02 -.113E+02 -.698E+02 -.498E+01 -.144E+01 0.469E+01 0.234E-03 0.139E-03 -.218E-03
-.349E+02 0.846E+02 -.313E+02 0.368E+02 -.900E+02 0.353E+02 -.187E+01 0.544E+01 -.412E+01 0.701E-04 -.203E-03 0.232E-03
-----------------------------------------------------------------------------------------------
0.377E+02 -.546E+02 -.322E+02 0.142E-12 -.540E-12 0.497E-13 -.377E+02 0.545E+02 0.322E+02 -.316E-03 0.211E-02 -.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50699 10.52802 4.93299 -0.316271 0.078277 -0.047606
8.07524 7.91908 4.21802 -0.032889 -0.034620 -0.012607
4.16445 9.10484 3.45341 0.017019 -0.011250 -0.011802
19.46038 12.85690 7.25714 -0.269047 -0.627379 0.077785
16.66098 11.62940 7.55054 0.373117 0.155631 -0.208882
17.81601 15.51054 7.23753 -0.128310 0.137297 0.030042
8.09678 9.77605 4.30114 0.100233 0.058893 0.027751
5.10790 10.70296 3.72542 -0.104147 -0.010788 -0.046878
10.80380 10.76005 5.44362 -0.235227 -0.103088 -0.296730
13.38587 9.40682 5.29099 0.410459 0.808191 0.536468
11.27246 8.41265 7.33096 -0.067707 -0.060519 -0.160420
18.27549 11.52353 6.62524 -0.279925 0.263131 0.089969
19.26559 14.55985 6.55891 -0.071124 -0.313806 0.214772
19.05342 8.42916 6.49309 -0.063266 -0.058982 -0.727976
17.09455 6.44410 5.44837 -0.887909 -0.385745 -1.233268
16.92342 7.35901 8.36210 -0.011386 -0.672306 -0.665115
8.49845 10.41523 2.83196 -0.062260 0.006251 -0.070999
9.23505 10.22997 5.39793 0.525963 0.181052 0.228134
5.84080 11.23749 2.31462 0.106540 -0.117398 0.204980
4.03457 11.90921 4.14505 0.408768 0.119086 -0.197328
17.94846 11.70419 5.01002 0.254009 0.242354 -0.149561
18.85303 10.00313 6.89223 0.008985 0.345727 0.185641
19.13997 14.30144 4.91917 -0.019822 0.044582 -0.261984
20.64918 15.43079 6.77808 0.404722 0.706554 0.377695
11.80742 9.45431 6.02543 0.421668 0.163256 -0.290902
10.42635 9.19975 8.59414 -0.113277 -0.154267 -0.050004
13.88083 11.07847 5.14071 -1.525167 -0.472397 1.191603
17.65189 7.42506 6.72745 0.371573 0.780770 1.582159
17.98980 7.72087 9.65695 -0.333024 -0.322366 -0.250272
18.10369 5.18284 4.85696 0.439940 -0.156543 -0.147825
6.16531 9.96070 5.81486 -0.023385 -0.001660 0.008700
6.75547 11.54493 5.28893 0.022882 -0.056265 -0.020660
7.74780 10.84899 2.37518 0.004247 0.002012 -0.023723
7.91878 7.46163 5.20365 -0.015851 -0.022589 0.064828
9.02640 7.54078 3.81802 0.044190 0.010648 -0.015328
7.27710 7.57934 3.54742 -0.099613 -0.112025 -0.087476
3.36780 9.23022 2.70165 0.034899 -0.020259 0.039722
3.69920 8.75699 4.39163 0.010170 0.008801 -0.061671
4.83645 8.30382 3.10298 -0.051465 0.051209 0.016398
5.28606 11.68686 1.66443 -0.139808 0.108556 -0.151294
3.19679 11.64955 4.53567 -0.404726 -0.121682 0.185389
11.27149 11.17592 4.08021 -0.134005 -0.101082 0.179385
10.86083 11.93072 6.36740 -0.051264 -0.007477 0.039710
14.31282 8.60858 6.14943 -0.099938 -0.180257 0.065826
13.46143 8.90742 3.93044 -0.109829 -0.435992 -0.688673
10.33806 7.40427 6.75771 -0.042319 -0.058535 0.047401
12.48573 7.76285 7.88942 0.077666 -0.025545 0.035696
9.47074 9.50887 8.43568 0.028364 0.061760 0.081979
10.91793 9.78832 9.25517 -0.007872 0.149988 0.121821
14.70807 11.42185 4.73614 1.470136 0.255235 -0.992317
13.67501 11.66095 5.95174 -0.039953 0.011280 0.094008
19.32276 12.86325 8.35250 0.002981 0.125694 0.011841
20.49083 12.51865 7.09577 0.242045 0.034910 -0.147432
18.34569 12.50915 4.60225 -0.116756 -0.230705 0.163105
16.76337 11.60542 8.62669 0.187349 0.079553 0.639249
16.12141 10.73748 7.28602 -0.662831 -0.634007 -0.261529
16.05936 12.49694 7.27899 -0.124025 0.242484 -0.102797
17.78556 16.51617 6.79486 -0.019828 0.094302 -0.026631
17.86578 15.63365 8.32998 0.053347 -0.026266 0.025575
16.85588 15.03013 7.01015 -0.050862 -0.089439 -0.035657
19.33044 15.05362 4.33647 -0.008771 -0.009092 -0.037834
20.66650 16.09765 7.49439 0.002256 -0.309827 -0.369518
19.36660 8.33895 5.01910 0.027097 -0.047652 0.227770
20.21468 7.99766 7.29234 0.181915 -0.191168 0.177528
15.81900 5.79696 5.91994 0.196878 0.112892 0.021092
16.81861 7.29794 4.22474 0.104361 -0.189869 0.329117
15.80831 8.32010 8.46754 -0.138177 0.208550 0.035197
16.40947 5.95011 8.51937 0.116881 0.250718 0.018443
18.16073 8.68114 9.88450 0.166808 0.657996 0.236857
18.79416 7.14622 9.85290 0.326586 -0.215531 0.095230
18.84507 5.39835 4.18219 -0.245337 -0.059583 0.228497
18.38403 4.40727 5.45848 -0.036679 0.090321 -0.084669
-----------------------------------------------------------------------------------
total drift: -0.002526 -0.035583 0.006818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1260126020 eV
energy without entropy= -383.1652500684 energy(sigma->0) = -383.13909176
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.184
2 0.673 1.511 0.017 2.201
3 0.671 1.501 0.017 2.189
4 0.672 1.497 0.013 2.182
5 0.676 1.531 0.018 2.226
6 0.672 1.510 0.017 2.200
7 0.670 0.973 0.342 1.986
8 0.672 0.959 0.317 1.948
9 0.677 0.958 0.265 1.900
10 0.681 0.987 0.236 1.904
11 0.680 0.988 0.241 1.909
12 0.665 0.958 0.333 1.957
13 0.674 0.977 0.334 1.985
14 0.674 0.968 0.278 1.920
15 0.678 0.991 0.252 1.921
16 0.680 0.973 0.229 1.882
17 1.244 2.950 0.010 4.204
18 1.238 2.970 0.005 4.213
19 1.241 2.955 0.010 4.207
20 1.245 2.949 0.011 4.205
21 1.244 2.944 0.010 4.198
22 1.233 2.982 0.004 4.219
23 1.242 2.955 0.010 4.208
24 1.245 2.947 0.010 4.202
25 0.972 2.200 0.006 3.178
26 0.960 2.248 0.014 3.222
27 0.968 2.242 0.015 3.225
28 0.975 2.201 0.006 3.183
29 0.964 2.252 0.014 3.230
30 0.964 2.231 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.158 0.006 0.000 0.164
42 0.150 0.001 0.000 0.150
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.156 0.001 0.000 0.157
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 0.169 0.005 0.000 0.174
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.166 0.002 0.000 0.168
56 0.166 0.002 0.000 0.169
57 0.164 0.002 0.000 0.166
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.152 0.006 0.000 0.158
63 0.150 0.001 0.000 0.151
64 0.154 0.001 0.000 0.155
65 0.150 0.001 0.000 0.151
66 0.149 0.001 0.000 0.149
67 0.153 0.001 0.000 0.154
68 0.150 0.001 0.000 0.150
69 0.165 0.004 0.000 0.170
70 0.163 0.004 0.000 0.168
71 0.159 0.004 0.000 0.163
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.15 55.92 3.07 92.14
total amount of memory used by VASP MPI-rank0 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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): 695.819
User time (sec): 610.414
System time (sec): 85.405
Elapsed time (sec): 695.590
Maximum memory used (kb): 1304812.
Average memory used (kb): N/A
Minor page faults: 389279
Major page faults: 0
Voluntary context switches: 12917