iterations/neb0_image01_iter18_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 02:00:16
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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.578 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.389- 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)
0.202498850 0.529220100 0.305625000
0.254476910 0.399021140 0.256834730
0.124259770 0.457966270 0.206919410
0.657675900 0.636677490 0.507010250
0.561071020 0.578918740 0.508232810
0.607741490 0.773771770 0.506893570
0.256420740 0.492198410 0.263844410
0.155815590 0.537651470 0.224639960
0.347914470 0.541374790 0.339884420
0.437099080 0.476917160 0.340719850
0.362294230 0.424302780 0.464273980
0.618192200 0.572813380 0.459137920
0.655297160 0.723289980 0.462109000
0.648536740 0.420218210 0.455554500
0.583606330 0.318822050 0.385103690
0.578495700 0.364643800 0.580104200
0.269003400 0.525272130 0.166023360
0.296464640 0.512357550 0.334678210
0.180323540 0.563416460 0.130316480
0.120496430 0.598780780 0.251709630
0.615970200 0.581055200 0.349481650
0.637972350 0.498097990 0.483486540
0.651199590 0.712479100 0.351627060
0.702883120 0.764757990 0.477771030
0.382678080 0.478541020 0.381567910
0.333126790 0.462049560 0.549707070
0.459095660 0.556615430 0.346910500
0.603175930 0.368027500 0.473603640
0.613676860 0.383425340 0.667087740
0.618626720 0.256110960 0.347812850
0.190890170 0.500572680 0.364083630
0.210375070 0.580052890 0.329770180
0.243517130 0.545442360 0.135230880
0.249318560 0.375986130 0.322632230
0.286187090 0.379943660 0.230098690
0.227695620 0.381926690 0.212165260
0.097748470 0.464192060 0.156862640
0.108726500 0.440253090 0.269117630
0.146663370 0.418156910 0.183315680
0.161817880 0.586606650 0.087217860
0.092099550 0.586425400 0.277689190
0.364302800 0.561404780 0.250046990
0.346768560 0.600224180 0.400926820
0.461077430 0.424468060 0.393230530
0.439188410 0.459600300 0.243947680
0.330806570 0.375146470 0.424039520
0.401750660 0.390016800 0.503593270
0.301508620 0.478555910 0.538778590
0.349093780 0.492492960 0.593685540
0.481929920 0.571589100 0.300931840
0.464960640 0.578845220 0.406806040
0.653581890 0.638197320 0.580091320
0.691756460 0.617948220 0.494550940
0.628220830 0.623446040 0.327595940
0.561178580 0.569008980 0.580401060
0.538988830 0.541982310 0.476442980
0.546617260 0.628863990 0.497343460
0.606979760 0.824194020 0.477482060
0.609798420 0.779281990 0.579845100
0.575676290 0.749615580 0.491723490
0.659094000 0.749948040 0.313688130
0.703282970 0.799736660 0.522486820
0.660045090 0.415122000 0.358782820
0.687716070 0.399771690 0.510364500
0.541821590 0.286823750 0.417955490
0.575444660 0.361635520 0.305521290
0.541265340 0.414001380 0.586323980
0.561327350 0.295182210 0.591780320
0.620270450 0.432024940 0.681936400
0.640725570 0.354371100 0.680194820
0.643220010 0.267163220 0.303485650
0.628150110 0.218287170 0.388969490
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)
0.20249885 0.52922010 0.30562500
0.25447691 0.39902114 0.25683473
0.12425977 0.45796627 0.20691941
0.65767590 0.63667749 0.50701025
0.56107102 0.57891874 0.50823281
0.60774149 0.77377177 0.50689357
0.25642074 0.49219841 0.26384441
0.15581559 0.53765147 0.22463996
0.34791447 0.54137479 0.33988442
0.43709908 0.47691716 0.34071985
0.36229423 0.42430278 0.46427398
0.61819220 0.57281338 0.45913792
0.65529716 0.72328998 0.46210900
0.64853674 0.42021821 0.45555450
0.58360633 0.31882205 0.38510369
0.57849570 0.36464380 0.58010420
0.26900340 0.52527213 0.16602336
0.29646464 0.51235755 0.33467821
0.18032354 0.56341646 0.13031648
0.12049643 0.59878078 0.25170963
0.61597020 0.58105520 0.34948165
0.63797235 0.49809799 0.48348654
0.65119959 0.71247910 0.35162706
0.70288312 0.76475799 0.47777103
0.38267808 0.47854102 0.38156791
0.33312679 0.46204956 0.54970707
0.45909566 0.55661543 0.34691050
0.60317593 0.36802750 0.47360364
0.61367686 0.38342534 0.66708774
0.61862672 0.25611096 0.34781285
0.19089017 0.50057268 0.36408363
0.21037507 0.58005289 0.32977018
0.24351713 0.54544236 0.13523088
0.24931856 0.37598613 0.32263223
0.28618709 0.37994366 0.23009869
0.22769562 0.38192669 0.21216526
0.09774847 0.46419206 0.15686264
0.10872650 0.44025309 0.26911763
0.14666337 0.41815691 0.18331568
0.16181788 0.58660665 0.08721786
0.09209955 0.58642540 0.27768919
0.36430280 0.56140478 0.25004699
0.34676856 0.60022418 0.40092682
0.46107743 0.42446806 0.39323053
0.43918841 0.45960030 0.24394768
0.33080657 0.37514647 0.42403952
0.40175066 0.39001680 0.50359327
0.30150862 0.47855591 0.53877859
0.34909378 0.49249296 0.59368554
0.48192992 0.57158910 0.30093184
0.46496064 0.57884522 0.40680604
0.65358189 0.63819732 0.58009132
0.69175646 0.61794822 0.49455094
0.62822083 0.62344604 0.32759594
0.56117858 0.56900898 0.58040106
0.53898883 0.54198231 0.47644298
0.54661726 0.62886399 0.49734346
0.60697976 0.82419402 0.47748206
0.60979842 0.77928199 0.57984510
0.57567629 0.74961558 0.49172349
0.65909400 0.74994804 0.31368813
0.70328297 0.79973666 0.52248682
0.66004509 0.41512200 0.35878282
0.68771607 0.39977169 0.51036450
0.54182159 0.28682375 0.41795549
0.57544466 0.36163552 0.30552129
0.54126534 0.41400138 0.58632398
0.56132735 0.29518221 0.59178032
0.62027045 0.43202494 0.68193640
0.64072557 0.35437110 0.68019482
0.64322001 0.26716322 0.30348565
0.62815011 0.21828717 0.38896949
position of ions in cartesian coordinates (Angst):
6.07496550 10.58440200 4.58437500
7.63430730 7.98042280 3.85252095
3.72779310 9.15932540 3.10379115
19.73027700 12.73354980 7.60515375
16.83213060 11.57837480 7.62349215
18.23224470 15.47543540 7.60340355
7.69262220 9.84396820 3.95766615
4.67446770 10.75302940 3.36959940
10.43743410 10.82749580 5.09826630
13.11297240 9.53834320 5.11079775
10.86882690 8.48605560 6.96410970
18.54576600 11.45626760 6.88706880
19.65891480 14.46579960 6.93163500
19.45610220 8.40436420 6.83331750
17.50818990 6.37644100 5.77655535
17.35487100 7.29287600 8.70156300
8.07010200 10.50544260 2.49035040
8.89393920 10.24715100 5.02017315
5.40970620 11.26832920 1.95474720
3.61489290 11.97561560 3.77564445
18.47910600 11.62110400 5.24222475
19.13917050 9.96195980 7.25229810
19.53598770 14.24958200 5.27440590
21.08649360 15.29515980 7.16656545
11.48034240 9.57082040 5.72351865
9.99380370 9.24099120 8.24560605
13.77286980 11.13230860 5.20365750
18.09527790 7.36055000 7.10405460
18.41030580 7.66850680 10.00631610
18.55880160 5.12221920 5.21719275
5.72670510 10.01145360 5.46125445
6.31125210 11.60105780 4.94655270
7.30551390 10.90884720 2.02846320
7.47955680 7.51972260 4.83948345
8.58561270 7.59887320 3.45148035
6.83086860 7.63853380 3.18247890
2.93245410 9.28384120 2.35293960
3.26179500 8.80506180 4.03676445
4.39990110 8.36313820 2.74973520
4.85453640 11.73213300 1.30826790
2.76298650 11.72850800 4.16533785
10.92908400 11.22809560 3.75070485
10.40305680 12.00448360 6.01390230
13.83232290 8.48936120 5.89845795
13.17565230 9.19200600 3.65921520
9.92419710 7.50292940 6.36059280
12.05251980 7.80033600 7.55389905
9.04525860 9.57111820 8.08167885
10.47281340 9.84985920 8.90528310
14.45789760 11.43178200 4.51397760
13.94881920 11.57690440 6.10209060
19.60745670 12.76394640 8.70136980
20.75269380 12.35896440 7.41826410
18.84662490 12.46892080 4.91393910
16.83535740 11.38017960 8.70601590
16.16966490 10.83964620 7.14664470
16.39851780 12.57727980 7.46015190
18.20939280 16.48388040 7.16223090
18.29395260 15.58563980 8.69767650
17.27028870 14.99231160 7.37585235
19.77282000 14.99896080 4.70532195
21.09848910 15.99473320 7.83730230
19.80135270 8.30244000 5.38174230
20.63148210 7.99543380 7.65546750
16.25464770 5.73647500 6.26933235
17.26333980 7.23271040 4.58281935
16.23796020 8.28002760 8.79485970
16.83982050 5.90364420 8.87670480
18.60811350 8.64049880 10.22904600
19.22176710 7.08742200 10.20292230
19.29660030 5.34326440 4.55228475
18.84450330 4.36574340 5.83454235
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2378
Maximum index for augmentation-charges 1420 (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) : 0.1447323E+04 (-0.4419411E+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 = 13801.15453129
-Hartree energ DENC = -19319.69913227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72946611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02362699
eigenvalues EBANDS = -1103.73586173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.32258257 eV
energy without entropy = 1447.29895558 energy(sigma->0) = 1447.31470691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223152E+04 (-0.1145995E+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 = 13801.15453129
-Hartree energ DENC = -19319.69913227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72946611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03584290
eigenvalues EBANDS = -2326.89991146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.17074876 eV
energy without entropy = 224.13490585 energy(sigma->0) = 224.15880112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872691E+03 (-0.5838352E+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 = 13801.15453129
-Hartree energ DENC = -19319.69913227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72946611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03460375
eigenvalues EBANDS = -2914.16779064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09836958 eV
energy without entropy = -363.13297333 energy(sigma->0) = -363.10990416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042767E+02 (-0.7015213E+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 = 13801.15453129
-Hartree energ DENC = -19319.69913227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72946611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03917146
eigenvalues EBANDS = -2984.60002773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52603896 eV
energy without entropy = -433.56521042 energy(sigma->0) = -433.53909611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572085E+01 (-0.1569590E+01)
number of electron 184.0000057 magnetization
augmentation part 8.2870739 magnetization
Broyden mixing:
rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -19319.69913227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72946611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938358
eigenvalues EBANDS = -2986.17232531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09812442 eV
energy without entropy = -435.13750800 energy(sigma->0) = -435.11125228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599507E+02 (-0.1480958E+02)
number of electron 184.0000042 magnetization
augmentation part 6.3929546 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -19748.56788763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04707831
PAW double counting = 10122.49067777 -9977.00051048
entropy T*S EENTRO = 0.04805463
eigenvalues EBANDS = -2531.51670352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10305404 eV
energy without entropy = -389.15110866 energy(sigma->0) = -389.11907225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3473873E+01 (-0.1351461E+01)
number of electron 184.0000040 magnetization
augmentation part 6.1001525 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10401E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -19891.41177270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26936592
PAW double counting = 15017.21914382 -14872.45013166
entropy T*S EENTRO = 0.02821530
eigenvalues EBANDS = -2392.68023881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62918125 eV
energy without entropy = -385.65739655 energy(sigma->0) = -385.63858635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477228E+01 (-0.2118264E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1969053 magnetization
Broyden mixing:
rms(total) = 0.43257E+00 rms(broyden)= 0.43249E+00
rms(prec ) = 0.45216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2741 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -19964.53130989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25787444
PAW double counting = 17233.88892145 -17089.32957257
entropy T*S EENTRO = 0.03988709
eigenvalues EBANDS = -2321.87399042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15195301 eV
energy without entropy = -384.19184011 energy(sigma->0) = -384.16524871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5429369E+00 (-0.1704888E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1682570 magnetization
Broyden mixing:
rms(total) = 0.13660E+00 rms(broyden)= 0.13644E+00
rms(prec ) = 0.15523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
2.2903 1.0822 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20047.38971150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46783857
PAW double counting = 18919.92215122 -18775.67212447
entropy T*S EENTRO = 0.02398051
eigenvalues EBANDS = -2242.35738732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60901612 eV
energy without entropy = -383.63299663 energy(sigma->0) = -383.61700962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6855925E-01 (-0.2969740E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1603490 magnetization
Broyden mixing:
rms(total) = 0.10550E+00 rms(broyden)= 0.10530E+00
rms(prec ) = 0.12239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.3082 1.0838 1.0367 0.7562 0.7562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20063.59976247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88679553
PAW double counting = 18979.33563444 -18835.05488118
entropy T*S EENTRO = 0.03444080
eigenvalues EBANDS = -2226.53892088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54045687 eV
energy without entropy = -383.57489767 energy(sigma->0) = -383.55193714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2129330E-01 (-0.2818750E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1557157 magnetization
Broyden mixing:
rms(total) = 0.99813E-01 rms(broyden)= 0.99609E-01
rms(prec ) = 0.11736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.2449 1.3238 1.0938 1.0938 0.9117 0.3725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20072.48017478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09096663
PAW double counting = 19002.04948373 -18857.74501419
entropy T*S EENTRO = 0.03994634
eigenvalues EBANDS = -2217.87060818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51916357 eV
energy without entropy = -383.55910991 energy(sigma->0) = -383.53247901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2551246E-01 (-0.2334856E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1594825 magnetization
Broyden mixing:
rms(total) = 0.92247E-01 rms(broyden)= 0.91974E-01
rms(prec ) = 0.10578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
2.0938 1.8443 1.0624 1.0624 0.7366 0.7366 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20087.00906119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31357093
PAW double counting = 18983.53047031 -18839.16797487
entropy T*S EENTRO = 0.04556884
eigenvalues EBANDS = -2203.60246201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49365111 eV
energy without entropy = -383.53921995 energy(sigma->0) = -383.50884072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1650374E-01 (-0.1864475E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1545397 magnetization
Broyden mixing:
rms(total) = 0.69704E-01 rms(broyden)= 0.69405E-01
rms(prec ) = 0.82551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.1462 2.1462 1.0943 1.0943 0.7623 0.7623 0.4332 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20096.78584352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49769668
PAW double counting = 18977.10625025 -18832.72150721
entropy T*S EENTRO = 0.04590576
eigenvalues EBANDS = -2194.01588621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47714737 eV
energy without entropy = -383.52305313 energy(sigma->0) = -383.49244929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1304770E-01 (-0.2260402E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1528657 magnetization
Broyden mixing:
rms(total) = 0.32637E-01 rms(broyden)= 0.32430E-01
rms(prec ) = 0.43473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.6318 2.6318 1.1012 1.1012 0.8942 0.8942 0.8713 0.3955 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20109.32301978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70814092
PAW double counting = 18971.39114127 -18826.97842891
entropy T*S EENTRO = 0.04390973
eigenvalues EBANDS = -2181.70207977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46409966 eV
energy without entropy = -383.50800940 energy(sigma->0) = -383.47873624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2277810E-02 (-0.1338150E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1506496 magnetization
Broyden mixing:
rms(total) = 0.20688E-01 rms(broyden)= 0.20636E-01
rms(prec ) = 0.27895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
2.9309 2.6095 1.1415 1.1415 1.0789 0.9241 0.9241 0.6030 0.4100 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20127.86602512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97720255
PAW double counting = 18947.36412519 -18802.91461126
entropy T*S EENTRO = 0.04530084
eigenvalues EBANDS = -2163.46405093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46182185 eV
energy without entropy = -383.50712269 energy(sigma->0) = -383.47692213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6054527E-02 (-0.6267662E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1492098 magnetization
Broyden mixing:
rms(total) = 0.19545E-01 rms(broyden)= 0.19528E-01
rms(prec ) = 0.24865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
3.3912 2.5458 1.1911 1.1911 0.9986 0.9986 0.9822 0.7461 0.7461 0.4017
0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20135.40177513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05580373
PAW double counting = 18933.43818358 -18788.98315276
entropy T*S EENTRO = 0.04754422
eigenvalues EBANDS = -2156.02071690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46787638 eV
energy without entropy = -383.51542060 energy(sigma->0) = -383.48372445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7643673E-02 (-0.2894617E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1488541 magnetization
Broyden mixing:
rms(total) = 0.16897E-01 rms(broyden)= 0.16839E-01
rms(prec ) = 0.20720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
3.6002 2.5234 1.2621 1.2621 1.1675 1.0193 1.0193 0.7409 0.7409 0.6300
0.4061 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20142.53063659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10625663
PAW double counting = 18916.76427460 -18772.30115922
entropy T*S EENTRO = 0.05012216
eigenvalues EBANDS = -2148.96061451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47552005 eV
energy without entropy = -383.52564221 energy(sigma->0) = -383.49222744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6574879E-02 (-0.2877083E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1482486 magnetization
Broyden mixing:
rms(total) = 0.11995E-01 rms(broyden)= 0.11976E-01
rms(prec ) = 0.14987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
3.8169 2.5559 1.7686 1.3483 1.0694 1.0694 0.9945 0.9945 0.8198 0.8198
0.6021 0.4050 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20146.70527196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13393744
PAW double counting = 18913.81996768 -18769.35738384
entropy T*S EENTRO = 0.05076344
eigenvalues EBANDS = -2144.82034457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48209493 eV
energy without entropy = -383.53285837 energy(sigma->0) = -383.49901608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8480491E-02 (-0.3440252E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1484666 magnetization
Broyden mixing:
rms(total) = 0.14707E-01 rms(broyden)= 0.14672E-01
rms(prec ) = 0.16361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
3.9838 2.4917 1.7819 0.8263 0.8263 1.1454 1.1454 0.9839 0.9839 0.8625
0.8625 0.6296 0.4052 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20150.50250161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14582691
PAW double counting = 18913.94332294 -18769.48035474
entropy T*S EENTRO = 0.04930895
eigenvalues EBANDS = -2141.04241476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49057542 eV
energy without entropy = -383.53988438 energy(sigma->0) = -383.50701174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2788400E-03 (-0.2962084E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1486810 magnetization
Broyden mixing:
rms(total) = 0.93980E-02 rms(broyden)= 0.93662E-02
rms(prec ) = 0.11388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
4.5634 2.4553 2.4553 1.0189 1.0189 1.1158 1.1158 1.1102 0.8284 0.8284
0.7857 0.7857 0.4050 0.4050 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20151.04711034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15480757
PAW double counting = 18912.94036242 -18768.47658598
entropy T*S EENTRO = 0.05048817
eigenvalues EBANDS = -2140.50849531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49029658 eV
energy without entropy = -383.54078476 energy(sigma->0) = -383.50712598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7257333E-02 (-0.6761652E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1482888 magnetization
Broyden mixing:
rms(total) = 0.82869E-02 rms(broyden)= 0.82835E-02
rms(prec ) = 0.95602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
5.3019 2.6599 2.3716 1.3309 1.2455 1.2455 1.0049 1.0049 0.7677 0.7677
0.8857 0.8857 0.4053 0.4053 0.6368 0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20154.24223507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16644157
PAW double counting = 18915.01060798 -18770.54710669
entropy T*S EENTRO = 0.05015195
eigenvalues EBANDS = -2137.33165054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49755392 eV
energy without entropy = -383.54770587 energy(sigma->0) = -383.51427123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4551371E-02 (-0.5809256E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1482851 magnetization
Broyden mixing:
rms(total) = 0.43216E-02 rms(broyden)= 0.42914E-02
rms(prec ) = 0.51345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
5.7044 2.7442 2.3786 1.3584 1.3584 1.3539 1.0646 1.0646 0.7969 0.7969
0.8649 0.8649 0.6523 0.6523 0.4053 0.4053 0.5214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20155.71794538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16605988
PAW double counting = 18915.25692817 -18770.79234228
entropy T*S EENTRO = 0.04979151
eigenvalues EBANDS = -2135.86083407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50210529 eV
energy without entropy = -383.55189679 energy(sigma->0) = -383.51870246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3905775E-02 (-0.2177755E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1481318 magnetization
Broyden mixing:
rms(total) = 0.44938E-02 rms(broyden)= 0.44899E-02
rms(prec ) = 0.50908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
6.4271 3.0848 2.4701 1.8714 1.2334 1.2334 1.1977 1.1977 0.7568 0.7568
0.9079 0.9079 0.9565 0.4053 0.4053 0.6512 0.6512 0.5442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20156.53428395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16359453
PAW double counting = 18917.34968881 -18772.88494322
entropy T*S EENTRO = 0.04984330
eigenvalues EBANDS = -2135.04614741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50601106 eV
energy without entropy = -383.55585436 energy(sigma->0) = -383.52262550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3863505E-02 (-0.2000029E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1482020 magnetization
Broyden mixing:
rms(total) = 0.35758E-02 rms(broyden)= 0.35660E-02
rms(prec ) = 0.39749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
7.2431 3.3353 2.2583 2.2583 1.2796 1.2796 1.2398 1.0841 1.0841 0.7609
0.7609 0.8811 0.8811 0.4053 0.4053 0.6778 0.6778 0.6681 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.27945748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15936568
PAW double counting = 18920.71483532 -18776.24930413
entropy T*S EENTRO = 0.04982356
eigenvalues EBANDS = -2134.30137439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50987457 eV
energy without entropy = -383.55969813 energy(sigma->0) = -383.52648242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1263725E-02 (-0.7222930E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1482382 magnetization
Broyden mixing:
rms(total) = 0.25618E-02 rms(broyden)= 0.25562E-02
rms(prec ) = 0.28548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
7.4836 3.3869 2.2597 2.2597 1.3375 1.3375 1.3181 1.0609 1.0609 0.7960
0.7960 0.8375 0.8375 0.7932 0.7932 0.6678 0.6678 0.4053 0.4053 0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.54216158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15693033
PAW double counting = 18920.03265216 -18775.56645631
entropy T*S EENTRO = 0.04984829
eigenvalues EBANDS = -2134.03818807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51113829 eV
energy without entropy = -383.56098659 energy(sigma->0) = -383.52775439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7448433E-03 (-0.4782245E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1481858 magnetization
Broyden mixing:
rms(total) = 0.14028E-02 rms(broyden)= 0.13978E-02
rms(prec ) = 0.16052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
7.5703 3.7403 2.3720 2.3720 1.4235 1.4235 1.2663 1.1275 1.1275 0.7865
0.7865 0.9297 0.9297 0.8706 0.8706 0.7324 0.7119 0.7119 0.4053 0.4053
0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.61556701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15593421
PAW double counting = 18919.57207204 -18775.10572018
entropy T*S EENTRO = 0.04999210
eigenvalues EBANDS = -2133.96483119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51188314 eV
energy without entropy = -383.56187524 energy(sigma->0) = -383.52854717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1106641E-02 (-0.5779848E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1480922 magnetization
Broyden mixing:
rms(total) = 0.16892E-02 rms(broyden)= 0.16856E-02
rms(prec ) = 0.18457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
7.9429 4.3343 2.4686 2.4686 2.2464 1.2748 1.2748 1.1663 1.0811 1.0811
0.8188 0.8188 0.9100 0.9100 0.7768 0.7768 0.7151 0.6860 0.6860 0.4053
0.4053 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.64841903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15371857
PAW double counting = 18920.03138619 -18775.56516713
entropy T*S EENTRO = 0.05004804
eigenvalues EBANDS = -2133.93079329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51298978 eV
energy without entropy = -383.56303782 energy(sigma->0) = -383.52967246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5014581E-03 (-0.2771822E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1480330 magnetization
Broyden mixing:
rms(total) = 0.10507E-02 rms(broyden)= 0.10482E-02
rms(prec ) = 0.11464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
8.0849 4.8261 2.4754 2.4754 1.8758 1.4549 1.3036 1.3036 1.0659 0.9777
0.9777 0.8482 0.8482 0.7944 0.7944 0.8832 0.8159 0.8159 0.4053 0.4053
0.6847 0.6847 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.70673968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15283480
PAW double counting = 18919.80985595 -18775.34378271
entropy T*S EENTRO = 0.04998148
eigenvalues EBANDS = -2133.87187796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51349123 eV
energy without entropy = -383.56347271 energy(sigma->0) = -383.53015173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1518223E-03 (-0.8253731E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480668 magnetization
Broyden mixing:
rms(total) = 0.50696E-03 rms(broyden)= 0.50222E-03
rms(prec ) = 0.56941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
8.1648 5.0493 2.5492 2.5492 1.9290 1.9290 1.3157 1.3157 1.0123 1.0123
0.8050 0.8050 0.8403 0.8403 0.9732 0.9732 0.8742 0.8742 0.4053 0.4053
0.7484 0.6956 0.6956 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.72187830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15247625
PAW double counting = 18919.80321606 -18775.33714977
entropy T*S EENTRO = 0.04996716
eigenvalues EBANDS = -2133.85651133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51364306 eV
energy without entropy = -383.56361021 energy(sigma->0) = -383.53029878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1295316E-03 (-0.4678080E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480812 magnetization
Broyden mixing:
rms(total) = 0.22311E-03 rms(broyden)= 0.22186E-03
rms(prec ) = 0.27099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
8.3248 5.2873 2.8586 2.6596 1.9871 1.9871 1.3185 1.3185 1.0887 1.0887
0.8090 0.8090 0.8209 0.8209 0.9964 0.9964 0.9202 0.9202 0.4053 0.4053
0.7034 0.7034 0.7593 0.7593 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.75599525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15252894
PAW double counting = 18919.49441269 -18775.02845986
entropy T*S EENTRO = 0.04996513
eigenvalues EBANDS = -2133.82246111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51377259 eV
energy without entropy = -383.56373771 energy(sigma->0) = -383.53042763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8840848E-04 (-0.3300511E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480909 magnetization
Broyden mixing:
rms(total) = 0.26489E-03 rms(broyden)= 0.26472E-03
rms(prec ) = 0.29365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
8.4267 5.6359 3.0891 2.3480 2.3480 1.6720 1.6720 1.2869 1.0744 1.0744
1.1063 1.1063 0.9876 0.9876 0.8070 0.8070 0.8326 0.8326 0.4053 0.4053
0.8092 0.8092 0.7386 0.6971 0.6971 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.77722117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15269412
PAW double counting = 18919.25451966 -18774.78853975
entropy T*S EENTRO = 0.04996734
eigenvalues EBANDS = -2133.80151808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51386100 eV
energy without entropy = -383.56382834 energy(sigma->0) = -383.53051678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3276096E-04 (-0.1230715E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480941 magnetization
Broyden mixing:
rms(total) = 0.17297E-03 rms(broyden)= 0.17269E-03
rms(prec ) = 0.19250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5990
8.5131 5.7616 3.2350 2.4423 2.0955 2.0955 1.5437 1.5437 1.2467 1.2467
1.1307 1.1307 0.9995 0.9995 0.8089 0.8089 0.8214 0.8214 0.4053 0.4053
0.8148 0.8148 0.7792 0.7792 0.6985 0.6985 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.78195004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15269402
PAW double counting = 18919.38132558 -18774.91530684
entropy T*S EENTRO = 0.04996679
eigenvalues EBANDS = -2133.79686015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51389376 eV
energy without entropy = -383.56386055 energy(sigma->0) = -383.53054936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3005460E-04 (-0.1293421E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1481000 magnetization
Broyden mixing:
rms(total) = 0.22633E-03 rms(broyden)= 0.22589E-03
rms(prec ) = 0.25530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
8.7041 6.1185 3.5413 2.5567 2.3779 2.3779 1.5752 1.5752 1.2195 1.2195
1.0370 1.0370 1.1007 1.1007 0.8084 0.8084 0.8225 0.8225 0.8862 0.8862
0.4053 0.4053 0.8942 0.7908 0.7908 0.7022 0.7022 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.78573810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15267118
PAW double counting = 18919.46471191 -18774.99866199
entropy T*S EENTRO = 0.04997882
eigenvalues EBANDS = -2133.79312251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51392381 eV
energy without entropy = -383.56390263 energy(sigma->0) = -383.53058342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1490334E-04 (-0.7428140E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1480946 magnetization
Broyden mixing:
rms(total) = 0.10927E-03 rms(broyden)= 0.10907E-03
rms(prec ) = 0.12310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6380
8.7910 6.3985 3.7536 2.3753 2.3753 2.1360 1.6938 1.4458 1.4458 1.3281
1.3281 1.0475 1.0475 0.8087 0.8087 1.1271 0.8183 0.8183 0.4053 0.4053
0.9156 0.9156 0.8946 0.8502 0.8502 0.7805 0.7018 0.7018 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.79153683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15267090
PAW double counting = 18919.44335487 -18774.97734114
entropy T*S EENTRO = 0.04997102
eigenvalues EBANDS = -2133.78729441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51393872 eV
energy without entropy = -383.56390973 energy(sigma->0) = -383.53059572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8502164E-05 (-0.4960955E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1480946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.15453129
-Hartree energ DENC = -20157.79412531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15269291
PAW double counting = 18919.47561650 -18775.00959877
entropy T*S EENTRO = 0.04996307
eigenvalues EBANDS = -2133.78473250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51394722 eV
energy without entropy = -383.56391029 energy(sigma->0) = -383.53060158
--------------------------------------------------------------------------------------------------------
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 -57.5922 2 -57.4273 3 -57.9727 4 -57.6490 5 -57.5674
6 -58.0262 7 -93.0734 8 -93.5280 9 -93.0582 10 -92.7934
11 -92.7830 12 -93.1761 13 -93.5760 14 -93.1405 15 -92.8332
16 -92.8036 17 -79.3745 18 -79.7210 19 -80.4375 20 -80.2504
21 -79.4986 22 -79.8101 23 -80.5027 24 -80.2914 25 -71.9853
26 -72.2367 27 -72.2550 28 -71.9494 29 -72.1630 30 -72.3429
31 -41.7074 32 -41.6149 33 -43.4204 34 -41.2254 35 -41.1809
36 -41.2843 37 -41.7702 38 -41.8052 39 -41.7416 40 -44.7601
41 -44.6961 42 -39.7630 43 -39.7366 44 -39.7006 45 -39.7712
46 -39.7291 47 -39.8107 48 -42.9273 49 -42.9471 50 -42.9281
51 -42.9658 52 -41.7671 53 -41.6773 54 -43.5348 55 -41.3705
56 -41.3080 57 -41.4463 58 -41.8209 59 -41.8508 60 -41.7996
61 -44.8247 62 -44.7330 63 -39.9199 64 -39.8490 65 -39.8549
66 -39.8388 67 -39.7507 68 -39.8083 69 -42.9202 70 -42.9234
71 -43.0463 72 -43.0665
E-fermi : -5.1944 XC(G=0): -1.0387 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0626 2.00000
2 -25.0128 2.00000
3 -24.5091 2.00000
4 -24.4574 2.00000
5 -24.1530 2.00000
6 -24.0706 2.00000
7 -23.6438 2.00000
8 -23.5381 2.00000
9 -20.5276 2.00000
10 -20.5140 2.00000
11 -20.3428 2.00000
12 -20.3264 2.00000
13 -19.5586 2.00000
14 -19.5454 2.00000
15 -17.2966 2.00000
16 -17.2349 2.00000
17 -16.7996 2.00000
18 -16.7064 2.00000
19 -16.3923 2.00000
20 -16.2818 2.00000
21 -13.7137 2.00000
22 -13.5991 2.00000
23 -13.3717 2.00000
24 -13.2382 2.00000
25 -12.8146 2.00000
26 -12.7720 2.00000
27 -12.5617 2.00000
28 -12.5186 2.00000
29 -12.2684 2.00000
30 -12.1444 2.00000
31 -11.7063 2.00000
32 -11.6305 2.00000
33 -11.4562 2.00000
34 -11.3585 2.00000
35 -11.3184 2.00000
36 -11.3102 2.00000
37 -10.5639 2.00000
38 -10.5233 2.00000
39 -10.2437 2.00000
40 -10.1824 2.00000
41 -10.0070 2.00000
42 -9.9308 2.00000
43 -9.8547 2.00000
44 -9.7907 2.00000
45 -9.6611 2.00000
46 -9.6304 2.00000
47 -9.5592 2.00000
48 -9.4886 2.00000
49 -9.4586 2.00000
50 -9.3906 2.00000
51 -9.2728 2.00000
52 -9.1714 2.00000
53 -9.1595 2.00000
54 -9.0987 2.00000
55 -9.0861 2.00000
56 -8.9520 2.00000
57 -8.8002 2.00000
58 -8.7275 2.00000
59 -8.6497 2.00000
60 -8.6368 2.00000
61 -8.4764 2.00000
62 -8.4517 2.00000
63 -8.2271 2.00000
64 -8.1985 2.00000
65 -8.1031 2.00000
66 -8.0805 2.00000
67 -7.9345 2.00000
68 -7.9285 2.00000
69 -7.8576 2.00000
70 -7.7962 2.00000
71 -7.5337 2.00000
72 -7.4731 2.00000
73 -7.4287 2.00000
74 -7.3560 2.00000
75 -7.1998 2.00000
76 -7.1038 2.00000
77 -7.0777 2.00000
78 -7.0443 2.00000
79 -6.8775 2.00000
80 -6.8615 2.00000
81 -6.7686 2.00000
82 -6.7374 2.00000
83 -6.7069 2.00000
84 -6.5728 2.00000
85 -6.1004 2.00000
86 -6.0445 2.00000
87 -5.9614 2.00000
88 -5.9013 2.00001
89 -5.4037 2.05859
90 -5.4016 2.05698
91 -5.3520 1.97385
92 -5.3318 1.91057
93 -0.8343 -0.00000
94 -0.7687 -0.00000
95 -0.3735 -0.00000
96 -0.3478 -0.00000
97 -0.2080 -0.00000
98 -0.1101 -0.00000
99 -0.0656 -0.00000
100 -0.0431 -0.00000
101 0.1395 0.00000
102 0.2366 0.00000
103 0.2837 0.00000
104 0.3335 0.00000
105 0.3716 0.00000
106 0.4075 0.00000
107 0.5091 0.00000
108 0.5215 0.00000
109 0.5406 0.00000
110 0.5976 0.00000
111 0.6344 0.00000
112 0.6600 0.00000
113 0.6716 0.00000
114 0.6972 0.00000
115 0.7503 0.00000
116 0.7582 0.00000
117 0.7993 0.00000
118 0.8159 0.00000
119 0.8285 0.00000
120 0.8435 0.00000
121 0.9049 0.00000
122 0.9157 0.00000
123 0.9241 0.00000
124 1.0299 0.00000
125 1.0487 0.00000
126 1.0804 0.00000
127 1.0981 0.00000
128 1.1125 0.00000
129 1.1409 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.202 -0.038 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.57333 3577.13125 5158.43708 590.46551 -452.95635 1366.29042
Hartree 7063.38932 5704.91766 7389.49288 492.08806 -379.77314 1323.28685
E(xc) -723.81980 -724.03669 -723.85939 0.27842 -0.29837 -0.11344
Local -14120.86002-11270.94222-14514.94824 -1074.61614 811.00532 -2691.37325
n-local -65.34860 -63.01928 -64.66006 0.02382 -0.27889 -1.22301
augment 10.97377 10.20914 10.07393 -0.35740 1.46988 -0.06160
Kinetic 2746.07678 2741.91903 2721.44098 -7.68446 20.74964 3.23223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2524753 -11.0583650 -11.2600842 0.1978080 -0.0819121 0.0382009
in kB -2.0031623 -1.9686069 -2.0045169 0.0352137 -0.0145820 0.0068005
external PRESSURE = -1.9920953 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.310E+02 -.107E+03 -.923E+02 0.297E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 -.103E-03 0.281E-05 0.745E-04
0.522E+02 0.182E+03 0.273E+02 -.518E+02 -.179E+03 -.271E+02 -.321E+00 -.305E+01 -.265E+00 -.314E-04 -.131E-03 -.661E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.245E+00 -.573E-04 0.248E-04 0.117E-05
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.169E+00 0.258E+01 0.874E-05 -.984E-04 0.487E-04
0.882E+02 -.526E+02 -.857E+02 -.854E+02 0.521E+02 0.845E+02 -.286E+01 0.553E+00 0.124E+01 0.125E-03 -.685E-04 0.129E-03
0.562E+02 -.147E+03 -.630E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.166E+01 0.124E+01 0.462E-04 -.813E-04 0.943E-04
0.787E+02 0.545E+02 -.185E+01 -.808E+02 -.563E+02 0.249E+00 0.217E+01 0.182E+01 0.159E+01 0.187E-04 0.119E-04 0.830E-05
0.112E+03 0.230E+02 -.217E+02 -.113E+03 -.259E+02 0.233E+02 0.152E+00 0.288E+01 -.165E+01 -.402E-04 -.636E-04 0.235E-04
-.316E+02 -.159E+03 0.260E+02 0.332E+02 0.162E+03 -.272E+02 -.164E+01 -.246E+01 0.119E+01 -.305E-03 0.197E-03 -.142E-03
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.101E+01 0.875E+00 0.439E-03 -.133E-03 -.915E-04
0.899E+01 0.161E+03 -.742E+02 -.919E+01 -.164E+03 0.756E+02 0.195E+00 0.217E+01 -.135E+01 0.460E-04 -.369E-03 0.977E-04
-.237E+02 -.478E+02 -.467E+02 0.220E+02 0.505E+02 0.470E+02 0.174E+01 -.277E+01 -.368E+00 0.170E-03 -.261E-03 0.623E-04
-.369E+02 -.868E+02 -.564E+02 0.349E+02 0.864E+02 0.590E+02 0.206E+01 0.423E+00 -.263E+01 -.413E-04 -.990E-04 0.744E-04
-.201E+03 0.100E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.196E+01 0.220E+01 0.149E+01 0.577E-04 0.184E-04 0.124E-03
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.181E+01 0.330E+00 0.161E+01 0.208E-03 -.173E-03 -.901E-05
0.830E+02 0.107E+03 -.975E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.196E+00 -.197E+01 0.357E-03 0.334E-04 0.278E-03
-.933E+02 -.650E+02 0.260E+03 0.129E+03 0.623E+02 -.270E+03 -.360E+02 0.272E+01 0.104E+02 0.416E-04 -.312E-04 -.230E-03
0.660E+02 -.554E+02 -.104E+03 -.729E+02 0.524E+02 0.121E+03 0.686E+01 0.298E+01 -.176E+02 -.344E-03 0.405E-04 -.259E-04
0.582E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.885E+01 -.161E+01 -.739E-04 -.429E-04 -.121E-03
0.227E+03 -.228E+03 -.519E+02 -.211E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.848E+01 -.132E-03 -.889E-04 0.142E-03
-.202E+02 0.263E+02 0.288E+03 0.509E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.183E-03 -.163E-03 -.523E-04
-.193E+03 0.455E+02 -.832E+02 0.198E+03 -.437E+02 0.979E+02 -.539E+01 -.184E+01 -.148E+02 0.711E-04 -.360E-03 0.143E-03
-.798E+02 -.115E+03 0.249E+03 0.694E+02 0.826E+02 -.254E+03 0.104E+02 0.328E+02 0.562E+01 0.827E-04 -.948E-04 -.769E-04
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.157E+03 0.469E+01 -.263E+02 0.139E+02 0.234E+02 -.140E-03 -.124E-03 0.934E-04
-.184E+02 0.483E+02 -.601E+01 0.183E+02 -.499E+02 0.638E+01 0.896E-01 0.160E+01 -.364E+00 0.645E-04 -.158E-03 -.163E-03
0.901E+02 0.408E+02 -.200E+03 -.889E+02 -.561E+02 0.203E+03 -.115E+01 0.153E+02 -.310E+01 -.592E-04 0.762E-04 0.235E-03
-.130E+02 -.120E+03 0.600E+02 -.787E+00 0.121E+03 -.647E+02 0.138E+02 -.159E+00 0.465E+01 0.453E-03 0.106E-03 0.227E-04
-.286E+02 0.124E+03 0.290E+00 0.275E+02 -.124E+03 0.140E+00 0.107E+01 0.624E+00 -.418E+00 0.217E-03 -.181E-03 0.202E-03
-.602E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.609E+01 -.897E-04 -.709E-04 -.135E-03
-.679E+02 0.180E+03 0.985E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.116E+01 0.588E+01 0.368E-04 0.106E-03 0.142E-03
0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.305E+02 0.760E+02 0.162E+01 0.270E+01 -.421E+01 -.319E-04 0.289E-05 0.316E-04
0.786E+01 -.737E+02 -.428E+02 -.672E+01 0.785E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.216E-04 0.107E-04 0.266E-04
0.441E+02 -.464E+02 0.773E+02 -.503E+02 0.498E+02 -.813E+02 0.614E+01 -.336E+01 0.395E+01 0.270E-04 -.140E-04 -.227E-04
0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.654E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 -.114E-04 -.336E-04 0.218E-06
-.375E+02 0.598E+02 0.336E+02 0.422E+02 -.617E+02 -.356E+02 -.466E+01 0.190E+01 0.196E+01 0.633E-05 -.449E-04 -.291E-04
0.482E+02 0.582E+02 0.410E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 -.370E-05 -.316E-04 -.246E-04
0.707E+02 0.143E+02 0.469E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.215E-04 0.535E-05 -.144E-04
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.451E+01 -.220E-04 0.531E-05 0.242E-04
0.188E+01 0.677E+02 0.277E+02 0.137E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.258E-05 -.757E-05 -.125E-04
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.643E+02 -.987E+02 0.458E+01 -.403E+01 0.565E+01 -.201E-04 0.271E-05 -.401E-04
0.112E+03 0.301E+00 -.449E+02 -.119E+03 -.218E+01 0.482E+02 0.737E+01 0.187E+01 -.336E+01 -.786E-04 -.245E-04 0.544E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.868E+00 0.286E+01 0.560E-07 0.358E-04 -.669E-04
0.639E+01 -.625E+02 -.269E+02 -.645E+01 0.649E+02 0.288E+02 0.602E-01 -.245E+01 -.189E+01 -.207E-04 0.675E-04 0.192E-04
-.169E+02 0.409E+02 -.858E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 0.949E-04 -.660E-04 0.188E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.729E+00 0.299E+01 0.548E-04 -.380E-04 -.615E-04
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.617E+02 0.212E+00 0.195E+01 0.205E+01 0.124E+01 -.179E-04 -.852E-04 -.266E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.246E+01 0.146E+01 -.124E+01 0.741E-04 -.706E-04 0.303E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 -.129E-03 0.454E-04 0.194E-04
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.828E+02 -.337E+01 -.421E+01 -.473E+01 0.527E-04 0.779E-04 0.111E-03
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.408E+02 -.718E+02 -.479E+01 -.217E+01 0.494E+01 0.754E-04 0.228E-04 -.329E-04
-.573E+01 -.538E+02 -.598E+02 0.689E+01 0.570E+02 0.661E+02 -.117E+01 -.320E+01 -.632E+01 0.655E-04 0.327E-04 0.452E-04
-.194E+02 -.998E+01 -.856E+02 0.189E+02 0.101E+02 0.908E+02 0.545E+00 -.993E-01 -.523E+01 -.483E-05 -.194E-04 0.167E-04
-.926E+02 0.163E+02 -.780E+01 0.975E+02 -.181E+02 0.696E+01 -.489E+01 0.181E+01 0.844E+00 -.121E-04 -.320E-04 0.182E-05
-.347E+02 -.622E+02 0.741E+02 0.377E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 0.144E-04 -.403E-04 -.882E-05
0.163E+02 -.336E+01 -.799E+02 -.163E+02 0.237E+01 0.852E+02 0.356E-01 0.992E+00 -.528E+01 0.264E-04 -.231E-04 0.522E-04
0.465E+02 0.254E+02 0.761E+01 -.498E+02 -.290E+02 -.993E+01 0.326E+01 0.364E+01 0.233E+01 0.349E-04 -.347E-04 0.250E-04
0.424E+02 -.632E+02 -.924E+01 -.446E+02 0.680E+02 0.846E+01 0.214E+01 -.482E+01 0.780E+00 0.169E-04 0.884E-05 0.293E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 0.877E-05 -.357E-04 0.249E-04
0.473E+01 -.349E+02 -.734E+02 -.449E+01 0.355E+02 0.787E+02 -.229E+00 -.556E+00 -.532E+01 0.636E-05 -.182E-04 0.274E-04
0.626E+02 -.139E+02 -.367E+00 -.674E+02 0.116E+02 -.736E+00 0.474E+01 0.232E+01 0.110E+01 0.235E-04 -.126E-04 0.251E-04
-.346E+02 -.887E+02 0.866E+02 0.366E+02 0.950E+02 -.916E+02 -.202E+01 -.628E+01 0.504E+01 0.162E-04 0.809E-05 -.459E-04
-.367E+02 -.900E+02 -.712E+02 0.371E+02 0.960E+02 0.768E+02 -.351E+00 -.603E+01 -.569E+01 -.156E-04 0.135E-04 0.581E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.722E+00 0.158E+00 0.298E+01 0.708E-05 -.320E-04 0.305E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 -.411E-04 -.223E-04 0.416E-05
0.383E+02 0.423E+02 -.570E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.981E+00 0.660E-04 0.843E-06 0.226E-05
0.821E+01 0.471E+00 0.514E+02 -.875E+01 0.132E+01 -.539E+02 0.540E+00 -.179E+01 0.249E+01 0.484E-04 -.393E-04 0.492E-04
0.395E+02 -.358E+01 -.262E+02 -.418E+02 0.558E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 0.102E-03 -.355E-04 0.256E-04
0.195E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.390E+00 0.810E-04 0.602E-04 -.192E-04
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 -.373E-04 -.200E-03 -.795E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.610E+02 0.459E+02 -.567E+01 0.413E+01 -.147E+01 -.165E-03 0.120E-03 -.941E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.514E+01 -.153E+01 0.478E+01 -.667E-04 0.232E-05 0.111E-03
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.540E+01 -.431E+01 -.232E-04 0.126E-03 -.438E-04
-----------------------------------------------------------------------------------------------
0.397E+02 -.588E+02 -.318E+02 0.206E-12 0.426E-13 -.178E-12 -.397E+02 0.588E+02 0.318E+02 0.137E-02 -.249E-02 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07497 10.58440 4.58437 0.012248 -0.004935 0.006009
7.63431 7.98042 3.85252 -0.005359 -0.008517 0.002663
3.72779 9.15933 3.10379 0.001748 0.004566 0.000461
19.73028 12.73355 7.60515 0.001438 0.000593 -0.000608
16.83213 11.57837 7.62349 -0.001827 0.000082 0.002969
18.23224 15.47544 7.60340 -0.004362 0.003545 -0.004795
7.69262 9.84397 3.95767 -0.000514 -0.014251 -0.012446
4.67447 10.75303 3.36960 0.003153 0.003489 -0.000092
10.43743 10.82750 5.09827 0.001667 0.006306 -0.007061
13.11297 9.53834 5.11080 0.005779 0.002396 -0.000083
10.86883 8.48606 6.96411 -0.002334 -0.008945 0.012544
18.54577 11.45627 6.88707 0.003867 0.004496 0.008384
19.65891 14.46580 6.93163 0.021008 0.014907 0.001679
19.45610 8.40436 6.83332 0.003118 0.000252 0.002487
17.50819 6.37644 5.77656 -0.008578 0.000059 0.007212
17.35487 7.29288 8.70156 0.006750 -0.002365 -0.007477
8.07010 10.50544 2.49035 0.010380 -0.005223 -0.008034
8.89394 10.24715 5.02017 -0.001670 0.000749 0.005588
5.40971 11.26833 1.95475 -0.007807 -0.003398 0.005454
3.61489 11.97562 3.77564 0.011291 0.005350 -0.002590
18.47911 11.62110 5.24222 -0.000043 0.005577 -0.001661
19.13917 9.96196 7.25230 0.002966 -0.004586 0.001645
19.53599 14.24958 5.27441 0.001670 -0.000869 -0.001948
21.08649 15.29516 7.16657 -0.002563 0.010350 0.004240
11.48034 9.57082 5.72352 0.003872 -0.006472 0.005002
9.99380 9.24099 8.24561 -0.010077 -0.001109 -0.004760
13.77287 11.13231 5.20366 -0.000524 0.007762 0.027562
18.09528 7.36055 7.10405 -0.005167 0.002912 0.012294
18.41031 7.66851 10.00632 -0.000391 -0.009095 0.000800
18.55880 5.12222 5.21719 -0.000926 0.011114 -0.013405
5.72671 10.01145 5.46125 -0.000266 0.007555 -0.001752
6.31125 11.60106 4.94655 -0.003782 -0.001886 -0.002922
7.30551 10.90885 2.02846 -0.007421 0.001189 -0.002946
7.47956 7.51972 4.83948 -0.003980 -0.002690 0.009437
8.58561 7.59887 3.45148 0.000823 0.001314 -0.002833
6.83087 7.63853 3.18248 -0.003654 -0.000658 -0.004160
2.93245 9.28384 2.35294 -0.001554 0.000375 -0.000373
3.26180 8.80506 4.03676 -0.003598 0.001489 0.000342
4.39990 8.36314 2.74974 -0.003263 -0.004566 -0.001414
4.85454 11.73213 1.30827 -0.003474 0.004125 -0.005137
2.76299 11.72851 4.16534 -0.009391 -0.007528 0.005368
10.92908 11.22810 3.75070 0.004593 0.002430 -0.002831
10.40306 12.00448 6.01390 -0.003625 0.001660 0.003283
13.83232 8.48936 5.89846 0.000932 -0.007380 0.002519
13.17565 9.19201 3.65922 -0.001014 -0.001325 -0.004489
9.92420 7.50293 6.36059 0.002218 -0.000033 -0.004828
12.05252 7.80034 7.55390 -0.001923 0.002910 -0.003903
9.04526 9.57112 8.08168 -0.000186 -0.008678 -0.006792
10.47281 9.84986 8.90528 0.005921 0.005256 0.005574
14.45790 11.43178 4.51398 0.016367 0.001465 -0.021697
13.94882 11.57690 6.10209 -0.003167 -0.008649 -0.003439
19.60746 12.76395 8.70137 -0.000430 0.004534 0.004253
20.75269 12.35896 7.41826 -0.001342 0.004358 -0.004671
18.84662 12.46892 4.91394 -0.001466 -0.008942 0.005309
16.83536 11.38018 8.70602 -0.001155 0.001661 -0.003720
16.16966 10.83965 7.14664 0.000540 -0.002944 0.004349
16.39852 12.57728 7.46015 -0.000180 -0.001928 0.000145
18.20939 16.48388 7.16223 0.000061 0.001747 0.001804
18.29395 15.58564 8.69768 0.003754 0.001483 -0.005813
17.27029 14.99231 7.37585 -0.008672 0.000385 0.000834
19.77282 14.99896 4.70532 0.004007 -0.001773 0.001814
21.09849 15.99473 7.83730 -0.004219 -0.004607 -0.003493
19.80135 8.30244 5.38174 0.001745 0.003019 0.005509
20.63148 7.99543 7.65547 -0.002428 0.001364 -0.000083
16.25465 5.73648 6.26933 0.002659 0.006450 -0.000140
17.26334 7.23271 4.58282 -0.000682 0.006141 -0.005498
16.23796 8.28003 8.79486 -0.001236 -0.008886 0.000719
16.83982 5.90364 8.87670 0.004231 -0.001391 -0.001768
18.60811 8.64050 10.22905 -0.002404 0.010024 -0.000770
19.22177 7.08742 10.20292 -0.004438 0.001223 -0.000649
19.29660 5.34326 4.55228 -0.007459 -0.002536 0.000581
18.84450 4.36574 5.83454 -0.000254 -0.010496 0.002249
-----------------------------------------------------------------------------------
total drift: 0.001416 -0.020404 -0.001100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5139472178 eV
energy without entropy= -383.5639102911 energy(sigma->0) = -383.53060158
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.905
10 0.678 0.984 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.274 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 696.971
User time (sec): 626.515
System time (sec): 70.456
Elapsed time (sec): 697.097
Maximum memory used (kb): 1305600.
Average memory used (kb): N/A
Minor page faults: 404454
Major page faults: 0
Voluntary context switches: 11872