iterations/neb0_image01_iter33_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:03:04
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 0.203 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 0.579 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 0.297 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 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 0.301 0.478 0.539- 26 1.02
49 0.349 0.493 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 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 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 0.523- 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 0.305- 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)
0.202548940 0.529228100 0.305563640
0.254446040 0.398916660 0.256885030
0.124245850 0.457989710 0.206926940
0.657682170 0.636780430 0.507019230
0.561049970 0.578896710 0.508333160
0.607720590 0.773820990 0.506817940
0.256419000 0.492087740 0.263754230
0.155847430 0.537630800 0.224632310
0.347942960 0.541410190 0.339843860
0.437147060 0.476897010 0.340778810
0.362307960 0.424259900 0.464328960
0.618209260 0.572852260 0.459255070
0.655341100 0.723388140 0.462044830
0.648569080 0.420243280 0.455670340
0.583576700 0.318901320 0.385161800
0.578504110 0.364571920 0.580066250
0.268966180 0.525075960 0.165804770
0.296510890 0.512249970 0.334542480
0.180277000 0.563348800 0.130234110
0.120528930 0.598733330 0.251929270
0.615990200 0.581027950 0.349579850
0.638077160 0.498167530 0.483627030
0.651414500 0.712423940 0.351565840
0.702838130 0.764973720 0.477689690
0.382726700 0.478567220 0.381658520
0.333095150 0.461993650 0.549718740
0.459188850 0.556579590 0.346945570
0.603170500 0.368098650 0.473683220
0.613632500 0.383422380 0.667158600
0.618561400 0.256152060 0.347789190
0.190883810 0.500636330 0.364014040
0.210404440 0.580084560 0.329631430
0.243519960 0.545451950 0.135131540
0.249280840 0.375879450 0.322683640
0.286159450 0.379865270 0.230147990
0.227659900 0.381917670 0.212171530
0.097734570 0.464262380 0.156859830
0.108681740 0.440326120 0.269130370
0.146602740 0.418111200 0.183326590
0.161789340 0.586641130 0.087238150
0.092128510 0.586314240 0.277743060
0.364348800 0.561465470 0.250090230
0.346740970 0.600193160 0.400913100
0.461059880 0.424345720 0.393179570
0.439179080 0.459578290 0.243980110
0.330851940 0.375159580 0.423940320
0.401775720 0.389995340 0.503521920
0.301461800 0.478447580 0.538647120
0.349029540 0.492511370 0.593621140
0.481970410 0.571545400 0.300936290
0.465042460 0.578853010 0.406897960
0.653622960 0.638276370 0.580106960
0.691769870 0.618118260 0.494458400
0.628228410 0.623416570 0.327598570
0.561084640 0.569066470 0.580512970
0.538977270 0.541933420 0.476597630
0.546564930 0.628801570 0.497371210
0.606958530 0.824275460 0.477466480
0.609822160 0.779335500 0.579785410
0.575623610 0.749688530 0.491773740
0.659175040 0.749965210 0.313628420
0.703247540 0.799827480 0.522570240
0.660058280 0.415165990 0.358891950
0.687741410 0.399759850 0.510476210
0.541802110 0.286956880 0.417955240
0.575431290 0.361698690 0.305491660
0.541198630 0.413813310 0.586380690
0.561399210 0.295057340 0.591725450
0.620219090 0.432050730 0.681827000
0.640720270 0.354400350 0.680252190
0.643134740 0.267178960 0.303336970
0.628055630 0.218240950 0.388785530
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)
0.20254894 0.52922810 0.30556364
0.25444604 0.39891666 0.25688503
0.12424585 0.45798971 0.20692694
0.65768217 0.63678043 0.50701923
0.56104997 0.57889671 0.50833316
0.60772059 0.77382099 0.50681794
0.25641900 0.49208774 0.26375423
0.15584743 0.53763080 0.22463231
0.34794296 0.54141019 0.33984386
0.43714706 0.47689701 0.34077881
0.36230796 0.42425990 0.46432896
0.61820926 0.57285226 0.45925507
0.65534110 0.72338814 0.46204483
0.64856908 0.42024328 0.45567034
0.58357670 0.31890132 0.38516180
0.57850411 0.36457192 0.58006625
0.26896618 0.52507596 0.16580477
0.29651089 0.51224997 0.33454248
0.18027700 0.56334880 0.13023411
0.12052893 0.59873333 0.25192927
0.61599020 0.58102795 0.34957985
0.63807716 0.49816753 0.48362703
0.65141450 0.71242394 0.35156584
0.70283813 0.76497372 0.47768969
0.38272670 0.47856722 0.38165852
0.33309515 0.46199365 0.54971874
0.45918885 0.55657959 0.34694557
0.60317050 0.36809865 0.47368322
0.61363250 0.38342238 0.66715860
0.61856140 0.25615206 0.34778919
0.19088381 0.50063633 0.36401404
0.21040444 0.58008456 0.32963143
0.24351996 0.54545195 0.13513154
0.24928084 0.37587945 0.32268364
0.28615945 0.37986527 0.23014799
0.22765990 0.38191767 0.21217153
0.09773457 0.46426238 0.15685983
0.10868174 0.44032612 0.26913037
0.14660274 0.41811120 0.18332659
0.16178934 0.58664113 0.08723815
0.09212851 0.58631424 0.27774306
0.36434880 0.56146547 0.25009023
0.34674097 0.60019316 0.40091310
0.46105988 0.42434572 0.39317957
0.43917908 0.45957829 0.24398011
0.33085194 0.37515958 0.42394032
0.40177572 0.38999534 0.50352192
0.30146180 0.47844758 0.53864712
0.34902954 0.49251137 0.59362114
0.48197041 0.57154540 0.30093629
0.46504246 0.57885301 0.40689796
0.65362296 0.63827637 0.58010696
0.69176987 0.61811826 0.49445840
0.62822841 0.62341657 0.32759857
0.56108464 0.56906647 0.58051297
0.53897727 0.54193342 0.47659763
0.54656493 0.62880157 0.49737121
0.60695853 0.82427546 0.47746648
0.60982216 0.77933550 0.57978541
0.57562361 0.74968853 0.49177374
0.65917504 0.74996521 0.31362842
0.70324754 0.79982748 0.52257024
0.66005828 0.41516599 0.35889195
0.68774141 0.39975985 0.51047621
0.54180211 0.28695688 0.41795524
0.57543129 0.36169869 0.30549166
0.54119863 0.41381331 0.58638069
0.56139921 0.29505734 0.59172545
0.62021909 0.43205073 0.68182700
0.64072027 0.35440035 0.68025219
0.64313474 0.26717896 0.30333697
0.62805563 0.21824095 0.38878553
position of ions in cartesian coordinates (Angst):
6.07646820 10.58456200 4.58345460
7.63338120 7.97833320 3.85327545
3.72737550 9.15979420 3.10390410
19.73046510 12.73560860 7.60528845
16.83149910 11.57793420 7.62499740
18.23161770 15.47641980 7.60226910
7.69257000 9.84175480 3.95631345
4.67542290 10.75261600 3.36948465
10.43828880 10.82820380 5.09765790
13.11441180 9.53794020 5.11168215
10.86923880 8.48519800 6.96493440
18.54627780 11.45704520 6.88882605
19.66023300 14.46776280 6.93067245
19.45707240 8.40486560 6.83505510
17.50730100 6.37802640 5.77742700
17.35512330 7.29143840 8.70099375
8.06898540 10.50151920 2.48707155
8.89532670 10.24499940 5.01813720
5.40831000 11.26697600 1.95351165
3.61586790 11.97466660 3.77893905
18.47970600 11.62055900 5.24369775
19.14231480 9.96335060 7.25440545
19.54243500 14.24847880 5.27348760
21.08514390 15.29947440 7.16534535
11.48180100 9.57134440 5.72487780
9.99285450 9.23987300 8.24578110
13.77566550 11.13159180 5.20418355
18.09511500 7.36197300 7.10524830
18.40897500 7.66844760 10.00737900
18.55684200 5.12304120 5.21683785
5.72651430 10.01272660 5.46021060
6.31213320 11.60169120 4.94447145
7.30559880 10.90903900 2.02697310
7.47842520 7.51758900 4.84025460
8.58478350 7.59730540 3.45221985
6.82979700 7.63835340 3.18257295
2.93203710 9.28524760 2.35289745
3.26045220 8.80652240 4.03695555
4.39808220 8.36222400 2.74989885
4.85368020 11.73282260 1.30857225
2.76385530 11.72628480 4.16614590
10.93046400 11.22930940 3.75135345
10.40222910 12.00386320 6.01369650
13.83179640 8.48691440 5.89769355
13.17537240 9.19156580 3.65970165
9.92555820 7.50319160 6.35910480
12.05327160 7.79990680 7.55282880
9.04385400 9.56895160 8.07970680
10.47088620 9.85022740 8.90431710
14.45911230 11.43090800 4.51404435
13.95127380 11.57706020 6.10346940
19.60868880 12.76552740 8.70160440
20.75309610 12.36236520 7.41687600
18.84685230 12.46833140 4.91397855
16.83253920 11.38132940 8.70769455
16.16931810 10.83866840 7.14896445
16.39694790 12.57603140 7.46056815
18.20875590 16.48550920 7.16199720
18.29466480 15.58671000 8.69678115
17.26870830 14.99377060 7.37660610
19.77525120 14.99930420 4.70442630
21.09742620 15.99654960 7.83855360
19.80174840 8.30331980 5.38337925
20.63224230 7.99519700 7.65714315
16.25406330 5.73913760 6.26932860
17.26293870 7.23397380 4.58237490
16.23595890 8.27626620 8.79571035
16.84197630 5.90114680 8.87588175
18.60657270 8.64101460 10.22740500
19.22160810 7.08800700 10.20378285
19.29404220 5.34357920 4.55005455
18.84166890 4.36481900 5.83178295
--------------------------------------------------------------------------------------------------------
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 2377
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) : 0.1447209E+04 (-0.4419281E+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 = 13797.80634692
-Hartree energ DENC = -19316.56891900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71563649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02342386
eigenvalues EBANDS = -1103.61710779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.20933266 eV
energy without entropy = 1447.18590879 energy(sigma->0) = 1447.20152470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223085E+04 (-0.1145964E+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 = 13797.80634692
-Hartree energ DENC = -19316.56891900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71563649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03561844
eigenvalues EBANDS = -2326.71429626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.12433877 eV
energy without entropy = 224.08872033 energy(sigma->0) = 224.11246595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872097E+03 (-0.5837697E+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 = 13797.80634692
-Hartree energ DENC = -19316.56891900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71563649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03397245
eigenvalues EBANDS = -2913.92231840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08532936 eV
energy without entropy = -363.11930182 energy(sigma->0) = -363.09665351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042963E+02 (-0.7015418E+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 = 13797.80634692
-Hartree energ DENC = -19316.56891900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71563649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03913860
eigenvalues EBANDS = -2984.35711550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51496031 eV
energy without entropy = -433.55409891 energy(sigma->0) = -433.52800651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572830E+01 (-0.1570332E+01)
number of electron 184.0000057 magnetization
augmentation part 8.2866668 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -19316.56891900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71563649
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03936050
eigenvalues EBANDS = -2985.93016772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08779064 eV
energy without entropy = -435.12715114 energy(sigma->0) = -435.10091080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598609E+02 (-0.1480921E+02)
number of electron 184.0000042 magnetization
augmentation part 6.3924152 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -19745.39353320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03242499
PAW double counting = 10120.27738707 -9974.78598237
entropy T*S EENTRO = 0.04790629
eigenvalues EBANDS = -2531.32795740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10170211 eV
energy without entropy = -389.14960840 energy(sigma->0) = -389.11767087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3473115E+01 (-0.1349415E+01)
number of electron 184.0000039 magnetization
augmentation part 6.0998571 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -19888.16981036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25149759
PAW double counting = 15011.43311199 -14866.66180884
entropy T*S EENTRO = 0.02823925
eigenvalues EBANDS = -2392.55786950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62858736 eV
energy without entropy = -385.65682661 energy(sigma->0) = -385.63800045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477341E+01 (-0.2099185E+00)
number of electron 184.0000040 magnetization
augmentation part 6.1965478 magnetization
Broyden mixing:
rms(total) = 0.43226E+00 rms(broyden)= 0.43218E+00
rms(prec ) = 0.45185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.2748 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -19961.31524603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24229706
PAW double counting = 17227.05805309 -17082.49677223
entropy T*S EENTRO = 0.04046416
eigenvalues EBANDS = -2321.72809508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15124652 eV
energy without entropy = -384.19171068 energy(sigma->0) = -384.16473457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5426519E+00 (-0.1700088E+00)
number of electron 184.0000040 magnetization
augmentation part 6.1677103 magnetization
Broyden mixing:
rms(total) = 0.13768E+00 rms(broyden)= 0.13752E+00
rms(prec ) = 0.15642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
2.2900 1.0797 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20044.19607366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45355770
PAW double counting = 18911.81057147 -18767.55866722
entropy T*S EENTRO = 0.02484473
eigenvalues EBANDS = -2242.19088019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60859465 eV
energy without entropy = -383.63343938 energy(sigma->0) = -383.61687623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6569125E-01 (-0.3362568E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1600158 magnetization
Broyden mixing:
rms(total) = 0.10527E+00 rms(broyden)= 0.10508E+00
rms(prec ) = 0.12213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
2.3097 1.0877 1.0319 0.7531 0.7531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20060.26781218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86694000
PAW double counting = 18969.64663733 -18825.36380264
entropy T*S EENTRO = 0.03307609
eigenvalues EBANDS = -2226.50599451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54290340 eV
energy without entropy = -383.57597949 energy(sigma->0) = -383.55392877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2557049E-01 (-0.2408500E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1554313 magnetization
Broyden mixing:
rms(total) = 0.98964E-01 rms(broyden)= 0.98765E-01
rms(prec ) = 0.11652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.2491 1.3214 1.0933 1.0933 0.9130 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20069.25407421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07513467
PAW double counting = 18994.22753692 -18849.92108844
entropy T*S EENTRO = 0.04074357
eigenvalues EBANDS = -2217.73363793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51733291 eV
energy without entropy = -383.55807648 energy(sigma->0) = -383.53091410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2363537E-01 (-0.2466333E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1589591 magnetization
Broyden mixing:
rms(total) = 0.88804E-01 rms(broyden)= 0.88535E-01
rms(prec ) = 0.10223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
2.0799 1.8638 1.0627 1.0627 0.7460 0.7460 0.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20083.87741693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29996578
PAW double counting = 18976.91763377 -18832.55329387
entropy T*S EENTRO = 0.04500014
eigenvalues EBANDS = -2203.37363894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49369754 eV
energy without entropy = -383.53869768 energy(sigma->0) = -383.50869759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1519011E-01 (-0.1741417E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1541491 magnetization
Broyden mixing:
rms(total) = 0.72775E-01 rms(broyden)= 0.72496E-01
rms(prec ) = 0.85710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.1388 2.1388 1.0952 1.0952 0.7666 0.7666 0.4320 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20093.92003345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48599115
PAW double counting = 18968.20994475 -18823.82200690
entropy T*S EENTRO = 0.04607260
eigenvalues EBANDS = -2193.52652810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47850743 eV
energy without entropy = -383.52458003 energy(sigma->0) = -383.49386497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1344283E-01 (-0.3215228E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1526709 magnetization
Broyden mixing:
rms(total) = 0.38856E-01 rms(broyden)= 0.38656E-01
rms(prec ) = 0.49155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.5961 2.5961 1.0987 1.0987 0.9201 0.9201 0.8530 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20105.91642705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68655461
PAW double counting = 18962.46906640 -18818.05445301
entropy T*S EENTRO = 0.04402950
eigenvalues EBANDS = -2181.74188755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46506461 eV
energy without entropy = -383.50909410 energy(sigma->0) = -383.47974111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2477317E-02 (-0.1554804E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1502242 magnetization
Broyden mixing:
rms(total) = 0.27178E-01 rms(broyden)= 0.27062E-01
rms(prec ) = 0.34172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
2.9542 2.5981 1.1335 1.1335 1.0871 0.9226 0.9226 0.5839 0.4076 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20123.72075677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94576092
PAW double counting = 18940.19492946 -18795.74465509
entropy T*S EENTRO = 0.04518921
eigenvalues EBANDS = -2164.23110752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46258729 eV
energy without entropy = -383.50777650 energy(sigma->0) = -383.47765036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5326198E-02 (-0.8538954E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1490501 magnetization
Broyden mixing:
rms(total) = 0.20316E-01 rms(broyden)= 0.20274E-01
rms(prec ) = 0.25728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
3.3961 2.5312 1.1761 1.1761 0.9839 0.9839 0.9699 0.7581 0.7581 0.3992
0.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20131.95181345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03717425
PAW double counting = 18925.11862372 -18780.66101669
entropy T*S EENTRO = 0.04710040
eigenvalues EBANDS = -2156.10603423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46791349 eV
energy without entropy = -383.51501389 energy(sigma->0) = -383.48361362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7119630E-02 (-0.2729651E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1485394 magnetization
Broyden mixing:
rms(total) = 0.16608E-01 rms(broyden)= 0.16557E-01
rms(prec ) = 0.20572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
3.6038 2.5162 1.2672 1.2672 1.0233 1.0233 1.1281 0.7904 0.7904 0.5665
0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20138.59560995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08684145
PAW double counting = 18910.50954449 -18766.04507017
entropy T*S EENTRO = 0.04941118
eigenvalues EBANDS = -2149.52820264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47503312 eV
energy without entropy = -383.52444430 energy(sigma->0) = -383.49150351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.7943164E-02 (-0.3014039E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1477390 magnetization
Broyden mixing:
rms(total) = 0.13747E-01 rms(broyden)= 0.13719E-01
rms(prec ) = 0.16716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
3.8527 2.5543 1.6039 1.6039 1.0771 1.0771 0.9910 0.9910 0.8589 0.8589
0.5942 0.4034 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20143.57097161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11807482
PAW double counting = 18905.61356955 -18761.14935952
entropy T*S EENTRO = 0.05089186
eigenvalues EBANDS = -2144.59323388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48297628 eV
energy without entropy = -383.53386814 energy(sigma->0) = -383.49994023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1023786E-01 (-0.6603579E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1481513 magnetization
Broyden mixing:
rms(total) = 0.25226E-01 rms(broyden)= 0.25153E-01
rms(prec ) = 0.27278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
3.9950 2.5120 1.8382 1.2511 1.0131 1.0131 0.9730 0.9730 0.6638 0.6638
0.7001 0.6166 0.4039 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20147.75819437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12663530
PAW double counting = 18904.95276065 -18760.48712623
entropy T*S EENTRO = 0.04882988
eigenvalues EBANDS = -2140.42417189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49321415 eV
energy without entropy = -383.54204402 energy(sigma->0) = -383.50949077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1010675E-02 (-0.1537514E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1483754 magnetization
Broyden mixing:
rms(total) = 0.12126E-01 rms(broyden)= 0.12097E-01
rms(prec ) = 0.13470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
4.2791 2.5492 2.1035 0.9612 0.9612 1.1279 1.0951 1.0951 0.7617 0.7617
0.7370 0.7370 0.4017 0.4017 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20148.32402858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13563160
PAW double counting = 18904.03598896 -18759.57017448
entropy T*S EENTRO = 0.04985882
eigenvalues EBANDS = -2139.86753230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49220347 eV
energy without entropy = -383.54206229 energy(sigma->0) = -383.50882308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3583830E-02 (-0.5869498E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1480154 magnetization
Broyden mixing:
rms(total) = 0.12506E-01 rms(broyden)= 0.12496E-01
rms(prec ) = 0.14020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
5.0950 2.6373 2.3487 1.2484 1.2484 1.2691 1.0302 1.0302 0.9020 0.9020
0.6927 0.6927 0.5719 0.4040 0.4040 0.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20150.02345372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14396273
PAW double counting = 18904.78123329 -18760.31564568
entropy T*S EENTRO = 0.05013984
eigenvalues EBANDS = -2138.18007628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49578730 eV
energy without entropy = -383.54592715 energy(sigma->0) = -383.51250058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5919689E-02 (-0.5708081E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1478634 magnetization
Broyden mixing:
rms(total) = 0.62213E-02 rms(broyden)= 0.62004E-02
rms(prec ) = 0.69864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
6.0080 2.8747 2.3549 1.4965 1.2820 1.2820 1.0710 1.0710 0.9519 0.9519
0.7381 0.7381 0.6028 0.6028 0.4040 0.4040 0.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20152.19118946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14785405
PAW double counting = 18907.34424441 -18762.87774198
entropy T*S EENTRO = 0.04968720
eigenvalues EBANDS = -2136.02261372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50170699 eV
energy without entropy = -383.55139419 energy(sigma->0) = -383.51826939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4766573E-02 (-0.2904097E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1476398 magnetization
Broyden mixing:
rms(total) = 0.60442E-02 rms(broyden)= 0.60392E-02
rms(prec ) = 0.66952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
6.5476 2.9609 2.4216 1.3970 1.3970 1.4534 1.2231 1.2231 1.0006 1.0006
0.6896 0.6896 0.8111 0.6863 0.6863 0.4040 0.4040 0.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20153.45292967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14629257
PAW double counting = 18908.83283484 -18764.36553347
entropy T*S EENTRO = 0.04963670
eigenvalues EBANDS = -2134.76482704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50647356 eV
energy without entropy = -383.55611027 energy(sigma->0) = -383.52301913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3172358E-02 (-0.1425982E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1477411 magnetization
Broyden mixing:
rms(total) = 0.27162E-02 rms(broyden)= 0.27081E-02
rms(prec ) = 0.30897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
7.0927 3.3963 2.2132 2.2132 1.4338 1.4338 1.1374 1.1374 0.9597 0.9597
0.8769 0.8769 0.7022 0.7022 0.6534 0.6534 0.4040 0.4040 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20153.98144315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14320997
PAW double counting = 18910.30662082 -18765.83837795
entropy T*S EENTRO = 0.04985014
eigenvalues EBANDS = -2134.23755826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50964592 eV
energy without entropy = -383.55949606 energy(sigma->0) = -383.52626263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1990202E-02 (-0.1208172E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1478427 magnetization
Broyden mixing:
rms(total) = 0.18288E-02 rms(broyden)= 0.18175E-02
rms(prec ) = 0.20658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
7.4411 3.5223 2.3699 2.3699 1.4146 1.4146 1.0638 1.0638 1.1236 1.1236
0.8779 0.8779 0.8998 0.7012 0.7012 0.6401 0.6401 0.4040 0.4040 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.25878467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13924262
PAW double counting = 18911.00747985 -18766.53884964
entropy T*S EENTRO = 0.04996616
eigenvalues EBANDS = -2133.95874297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51163612 eV
energy without entropy = -383.56160229 energy(sigma->0) = -383.52829151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9523829E-03 (-0.4646083E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1477304 magnetization
Broyden mixing:
rms(total) = 0.16306E-02 rms(broyden)= 0.16262E-02
rms(prec ) = 0.18002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
7.5501 3.7708 2.3087 2.3087 1.6681 1.3680 1.3680 1.0869 1.0869 1.0423
1.0423 0.8378 0.8378 0.7103 0.7103 0.7763 0.6719 0.6719 0.4040 0.4040
0.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.34466976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13789180
PAW double counting = 18910.71974811 -18766.25110649
entropy T*S EENTRO = 0.05008401
eigenvalues EBANDS = -2133.87258869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51258851 eV
energy without entropy = -383.56267252 energy(sigma->0) = -383.52928318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6717735E-03 (-0.2071711E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1476933 magnetization
Broyden mixing:
rms(total) = 0.13720E-02 rms(broyden)= 0.13718E-02
rms(prec ) = 0.15121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
7.8626 4.0960 2.3732 2.3453 2.3453 1.3680 1.3680 1.0833 1.0833 0.9711
0.9711 0.9381 0.9381 0.9208 0.9208 0.7047 0.7047 0.6572 0.6572 0.4040
0.4040 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.40517384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13673174
PAW double counting = 18910.82872811 -18766.36033417
entropy T*S EENTRO = 0.05006356
eigenvalues EBANDS = -2133.81132818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51326028 eV
energy without entropy = -383.56332383 energy(sigma->0) = -383.52994813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5058262E-03 (-0.3204272E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1476760 magnetization
Broyden mixing:
rms(total) = 0.52146E-03 rms(broyden)= 0.51429E-03
rms(prec ) = 0.59769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
7.9784 4.7215 2.5220 2.5220 2.1592 1.4795 1.4795 1.1699 1.1699 1.1203
1.1203 0.9512 0.9512 0.9502 0.9502 0.7059 0.7059 0.8321 0.6555 0.6555
0.4040 0.4040 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.46253392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13581071
PAW double counting = 18910.85663303 -18766.38840549
entropy T*S EENTRO = 0.04995662
eigenvalues EBANDS = -2133.75327957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51376611 eV
energy without entropy = -383.56372272 energy(sigma->0) = -383.53041831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2470188E-03 (-0.9839431E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1476997 magnetization
Broyden mixing:
rms(total) = 0.66071E-03 rms(broyden)= 0.65977E-03
rms(prec ) = 0.71512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
8.3292 4.9688 2.6737 2.6737 1.8984 1.8984 1.3643 1.3643 1.0120 1.0120
1.0954 1.0954 0.9259 0.9259 0.7050 0.7050 0.9385 0.9385 0.9109 0.6552
0.6552 0.4040 0.4040 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.49229096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13527357
PAW double counting = 18910.71200107 -18766.24374765
entropy T*S EENTRO = 0.04997416
eigenvalues EBANDS = -2133.72327582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51401312 eV
energy without entropy = -383.56398729 energy(sigma->0) = -383.53067118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8693104E-04 (-0.3259355E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1477025 magnetization
Broyden mixing:
rms(total) = 0.29630E-03 rms(broyden)= 0.29562E-03
rms(prec ) = 0.32675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
8.4090 5.4188 2.9142 2.6005 1.6114 1.6114 1.5603 1.5603 1.2247 1.2247
1.0203 1.0203 1.0472 1.0472 0.9039 0.9039 0.7054 0.7054 0.8702 0.8702
0.6565 0.6565 0.4040 0.4040 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.51497992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13524483
PAW double counting = 18910.60189112 -18766.13364814
entropy T*S EENTRO = 0.04998321
eigenvalues EBANDS = -2133.70064367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51410006 eV
energy without entropy = -383.56408326 energy(sigma->0) = -383.53076112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5686078E-04 (-0.2930391E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1476899 magnetization
Broyden mixing:
rms(total) = 0.35372E-03 rms(broyden)= 0.35245E-03
rms(prec ) = 0.39139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
8.5573 5.7589 3.0162 2.6539 2.0525 2.0525 1.5089 1.5089 1.2196 1.2196
1.2852 0.9874 0.9874 0.9560 0.9560 0.7051 0.7051 1.0469 0.8957 0.8957
0.8839 0.4040 0.4040 0.6560 0.6560 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.51901616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13527842
PAW double counting = 18910.58221291 -18766.11398811
entropy T*S EENTRO = 0.05000903
eigenvalues EBANDS = -2133.69670552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51415692 eV
energy without entropy = -383.56416595 energy(sigma->0) = -383.53082659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5619937E-04 (-0.2431984E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1476768 magnetization
Broyden mixing:
rms(total) = 0.24838E-03 rms(broyden)= 0.24830E-03
rms(prec ) = 0.26865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
8.6861 6.0500 3.0913 2.5563 2.4268 2.4268 1.5519 1.5519 1.1313 1.1313
1.1324 1.1324 0.7052 0.7052 0.9479 0.9479 0.9344 0.9344 0.9827 0.9827
0.8713 0.8713 0.4040 0.4040 0.6559 0.6559 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.53166193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13535962
PAW double counting = 18910.56084453 -18766.09259543
entropy T*S EENTRO = 0.05000087
eigenvalues EBANDS = -2133.68421329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51421312 eV
energy without entropy = -383.56421398 energy(sigma->0) = -383.53088007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1519689E-04 (-0.8506583E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1476750 magnetization
Broyden mixing:
rms(total) = 0.16000E-03 rms(broyden)= 0.15962E-03
rms(prec ) = 0.16794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
8.7039 6.1789 2.9900 2.6230 2.6230 2.5012 1.4802 1.4802 1.2506 1.2506
1.2984 1.1386 1.1386 0.9570 0.9570 0.9509 0.9509 0.7052 0.7052 0.9183
0.9183 0.8695 0.8695 0.4040 0.4040 0.6558 0.6558 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.53732993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13536344
PAW double counting = 18910.59212698 -18766.12388652
entropy T*S EENTRO = 0.04998649
eigenvalues EBANDS = -2133.67854128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51422831 eV
energy without entropy = -383.56421480 energy(sigma->0) = -383.53089048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1045847E-04 (-0.7725909E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1476905 magnetization
Broyden mixing:
rms(total) = 0.11574E-03 rms(broyden)= 0.11529E-03
rms(prec ) = 0.12558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6366
8.7800 6.2720 3.1239 2.7749 2.7749 2.3022 1.5043 1.4129 1.4129 1.2230
1.2230 1.1899 1.1899 0.9689 0.9689 0.7052 0.7052 0.9369 0.9369 1.0414
0.8892 0.8892 0.4040 0.4040 0.8073 0.8073 0.6562 0.6562 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.53762044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13531083
PAW double counting = 18910.58498232 -18766.11672418
entropy T*S EENTRO = 0.04997860
eigenvalues EBANDS = -2133.67821842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51423877 eV
energy without entropy = -383.56421737 energy(sigma->0) = -383.53089830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6426944E-05 (-0.2944373E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1476905 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13797.80634692
-Hartree energ DENC = -20154.54065856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13536163
PAW double counting = 18910.57820035 -18766.10994785
entropy T*S EENTRO = 0.04998059
eigenvalues EBANDS = -2133.67523387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51424520 eV
energy without entropy = -383.56422579 energy(sigma->0) = -383.53090539
--------------------------------------------------------------------------------------------------------
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 -57.5940 2 -57.4302 3 -57.9731 4 -57.6475 5 -57.5679
6 -58.0261 7 -93.0767 8 -93.5284 9 -93.0605 10 -92.7924
11 -92.7833 12 -93.1780 13 -93.5748 14 -93.1415 15 -92.8348
16 -92.7998 17 -79.3757 18 -79.7184 19 -80.4396 20 -80.2483
21 -79.4972 22 -79.8064 23 -80.5011 24 -80.2962 25 -71.9824
26 -72.2379 27 -72.2561 28 -71.9503 29 -72.1606 30 -72.3422
31 -41.7108 32 -41.6180 33 -43.4228 34 -41.2282 35 -41.1845
36 -41.2876 37 -41.7692 38 -41.8041 39 -41.7407 40 -44.7667
41 -44.7017 42 -39.7725 43 -39.7443 44 -39.7026 45 -39.7683
46 -39.7327 47 -39.8160 48 -42.9245 49 -42.9515 50 -42.9369
51 -42.9560 52 -41.7651 53 -41.6758 54 -43.5307 55 -41.3702
56 -41.3084 57 -41.4470 58 -41.8165 59 -41.8478 60 -41.7955
61 -44.8214 62 -44.7383 63 -39.9192 64 -39.8500 65 -39.8614
66 -39.8340 67 -39.7438 68 -39.8037 69 -42.9182 70 -42.9153
71 -43.0381 72 -43.0692
E-fermi : -5.1939 XC(G=0): -1.0386 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0645 2.00000
2 -25.0151 2.00000
3 -24.5127 2.00000
4 -24.4596 2.00000
5 -24.1485 2.00000
6 -24.0661 2.00000
7 -23.6388 2.00000
8 -23.5353 2.00000
9 -20.5249 2.00000
10 -20.5114 2.00000
11 -20.3390 2.00000
12 -20.3262 2.00000
13 -19.5605 2.00000
14 -19.5387 2.00000
15 -17.2926 2.00000
16 -17.2359 2.00000
17 -16.7967 2.00000
18 -16.7082 2.00000
19 -16.3919 2.00000
20 -16.2850 2.00000
21 -13.7136 2.00000
22 -13.6001 2.00000
23 -13.3715 2.00000
24 -13.2379 2.00000
25 -12.8121 2.00000
26 -12.7697 2.00000
27 -12.5627 2.00000
28 -12.5203 2.00000
29 -12.2682 2.00000
30 -12.1446 2.00000
31 -11.7040 2.00000
32 -11.6302 2.00000
33 -11.4541 2.00000
34 -11.3603 2.00000
35 -11.3144 2.00000
36 -11.3132 2.00000
37 -10.5621 2.00000
38 -10.5231 2.00000
39 -10.2432 2.00000
40 -10.1833 2.00000
41 -10.0045 2.00000
42 -9.9323 2.00000
43 -9.8504 2.00000
44 -9.7902 2.00000
45 -9.6595 2.00000
46 -9.6285 2.00000
47 -9.5607 2.00000
48 -9.4880 2.00000
49 -9.4585 2.00000
50 -9.3908 2.00000
51 -9.2703 2.00000
52 -9.1695 2.00000
53 -9.1595 2.00000
54 -9.0997 2.00000
55 -9.0851 2.00000
56 -8.9539 2.00000
57 -8.7991 2.00000
58 -8.7273 2.00000
59 -8.6504 2.00000
60 -8.6340 2.00000
61 -8.4761 2.00000
62 -8.4512 2.00000
63 -8.2269 2.00000
64 -8.1980 2.00000
65 -8.1002 2.00000
66 -8.0800 2.00000
67 -7.9330 2.00000
68 -7.9269 2.00000
69 -7.8544 2.00000
70 -7.7990 2.00000
71 -7.5362 2.00000
72 -7.4713 2.00000
73 -7.4320 2.00000
74 -7.3550 2.00000
75 -7.1973 2.00000
76 -7.1030 2.00000
77 -7.0788 2.00000
78 -7.0447 2.00000
79 -6.8767 2.00000
80 -6.8625 2.00000
81 -6.7680 2.00000
82 -6.7379 2.00000
83 -6.7047 2.00000
84 -6.5727 2.00000
85 -6.0986 2.00000
86 -6.0449 2.00000
87 -5.9620 2.00000
88 -5.9027 2.00001
89 -5.4035 2.05886
90 -5.4006 2.05659
91 -5.3519 1.97510
92 -5.3310 1.90945
93 -0.8344 -0.00000
94 -0.7682 -0.00000
95 -0.3731 -0.00000
96 -0.3479 -0.00000
97 -0.2079 -0.00000
98 -0.1103 -0.00000
99 -0.0651 -0.00000
100 -0.0428 -0.00000
101 0.1395 0.00000
102 0.2372 0.00000
103 0.2841 0.00000
104 0.3329 0.00000
105 0.3717 0.00000
106 0.4075 0.00000
107 0.5096 0.00000
108 0.5219 0.00000
109 0.5406 0.00000
110 0.5971 0.00000
111 0.6345 0.00000
112 0.6603 0.00000
113 0.6719 0.00000
114 0.6963 0.00000
115 0.7499 0.00000
116 0.7581 0.00000
117 0.7998 0.00000
118 0.8156 0.00000
119 0.8292 0.00000
120 0.8429 0.00000
121 0.9051 0.00000
122 0.9160 0.00000
123 0.9244 0.00000
124 1.0294 0.00000
125 1.0485 0.00000
126 1.0802 0.00000
127 1.0981 0.00000
128 1.1127 0.00000
129 1.1411 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 -0.013 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 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.010 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.072 1.329 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -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 0.005 -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 5063.14201 3576.10183 5158.54964 592.26375 -452.17847 1364.15794
Hartree 7061.67855 5703.60167 7389.26497 493.42090 -379.17539 1321.74968
E(xc) -723.80360 -724.01369 -723.84015 0.27615 -0.30000 -0.11419
Local -14116.88372-11268.42548-14514.82404 -1077.79432 809.57781 -2687.78610
n-local -65.35948 -63.05694 -64.62928 0.07804 -0.25542 -1.25827
augment 10.98531 10.20161 10.07245 -0.35192 1.47103 -0.05653
Kinetic 2746.14836 2741.65013 2721.32647 -7.65507 20.77407 3.35745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3298327 -11.1781172 -11.3171848 0.2375236 -0.0863592 0.0499811
in kB -2.0169334 -1.9899251 -2.0146819 0.0422839 -0.0153736 0.0088976
external PRESSURE = -2.0071801 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
-----------------------------------------------------------------------------------------------
0.931E+02 -.312E+02 -.107E+03 -.919E+02 0.298E+02 0.103E+03 -.116E+01 0.135E+01 0.328E+01 -.866E-04 0.926E-05 0.522E-04
0.522E+02 0.182E+03 0.271E+02 -.519E+02 -.179E+03 -.268E+02 -.321E+00 -.302E+01 -.277E+00 0.387E-05 -.111E-03 -.735E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.166E+01 -.258E+01 -.243E+00 -.843E-04 0.834E-05 -.160E-04
-.123E+03 -.280E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.269E+01 -.171E+00 0.258E+01 -.122E-04 -.879E-04 0.100E-03
0.880E+02 -.526E+02 -.857E+02 -.851E+02 0.520E+02 0.844E+02 -.286E+01 0.557E+00 0.124E+01 0.442E-04 -.359E-04 0.195E-03
0.564E+02 -.147E+03 -.627E+02 -.541E+02 0.145E+03 0.614E+02 -.222E+01 0.168E+01 0.126E+01 -.851E-06 -.745E-04 0.116E-03
0.784E+02 0.544E+02 -.180E+01 -.806E+02 -.563E+02 0.229E+00 0.220E+01 0.184E+01 0.156E+01 -.796E-04 -.565E-04 -.144E-03
0.112E+03 0.228E+02 -.216E+02 -.112E+03 -.257E+02 0.233E+02 0.139E+00 0.289E+01 -.165E+01 -.119E-03 0.450E-04 -.137E-05
-.315E+02 -.159E+03 0.260E+02 0.331E+02 0.162E+03 -.272E+02 -.165E+01 -.251E+01 0.120E+01 0.216E-03 0.856E-04 -.644E-04
-.610E+02 0.938E+02 0.731E+02 0.626E+02 -.948E+02 -.740E+02 -.161E+01 0.103E+01 0.874E+00 0.104E-03 -.143E-04 -.179E-04
0.899E+01 0.161E+03 -.742E+02 -.918E+01 -.164E+03 0.756E+02 0.192E+00 0.220E+01 -.136E+01 0.265E-03 -.163E-03 -.251E-03
-.235E+02 -.478E+02 -.469E+02 0.218E+02 0.506E+02 0.472E+02 0.171E+01 -.278E+01 -.349E+00 -.240E-04 0.879E-04 0.108E-03
-.364E+02 -.867E+02 -.563E+02 0.344E+02 0.863E+02 0.589E+02 0.200E+01 0.412E+00 -.262E+01 0.437E-04 -.565E-04 0.215E-04
-.201E+03 0.100E+03 0.500E+02 0.203E+03 -.103E+03 -.515E+02 -.198E+01 0.221E+01 0.150E+01 0.168E-03 -.554E-04 0.461E-03
0.598E+02 0.955E+02 0.861E+02 -.616E+02 -.959E+02 -.878E+02 0.185E+01 0.360E+00 0.160E+01 -.343E-03 0.427E-03 0.301E-03
0.830E+02 0.107E+03 -.977E+02 -.843E+02 -.107E+03 0.996E+02 0.136E+01 0.194E+00 -.191E+01 0.830E-03 0.241E-03 0.131E-02
-.932E+02 -.643E+02 0.260E+03 0.129E+03 0.613E+02 -.270E+03 -.359E+02 0.293E+01 0.105E+02 0.456E-04 -.232E-04 -.198E-03
0.657E+02 -.552E+02 -.103E+03 -.726E+02 0.521E+02 0.121E+03 0.683E+01 0.305E+01 -.175E+02 0.453E-04 0.192E-04 -.156E-03
0.584E+02 -.111E+03 0.243E+03 -.246E+02 0.102E+03 -.241E+03 -.338E+02 0.898E+01 -.153E+01 -.538E-04 -.212E-04 -.160E-03
0.227E+03 -.228E+03 -.523E+02 -.211E+03 0.261E+03 0.440E+02 -.159E+02 -.332E+02 0.832E+01 -.106E-03 0.396E-04 0.103E-03
-.201E+02 0.263E+02 0.288E+03 0.505E+01 -.551E+02 -.307E+03 0.150E+02 0.289E+02 0.186E+02 0.890E-04 0.374E-04 -.321E-04
-.193E+03 0.454E+02 -.834E+02 0.199E+03 -.435E+02 0.982E+02 -.550E+01 -.187E+01 -.148E+02 0.772E-04 -.170E-03 0.485E-03
-.807E+02 -.115E+03 0.249E+03 0.706E+02 0.818E+02 -.254E+03 0.101E+02 0.330E+02 0.563E+01 0.486E-04 -.135E-03 -.143E-03
-.303E+03 -.171E+03 -.281E+02 0.329E+03 0.157E+03 0.454E+01 -.262E+02 0.137E+02 0.236E+02 -.111E-04 -.127E-03 0.468E-04
-.183E+02 0.480E+02 -.624E+01 0.182E+02 -.496E+02 0.664E+01 0.903E-01 0.159E+01 -.397E+00 0.235E-03 -.456E-04 -.176E-03
0.902E+02 0.409E+02 -.200E+03 -.890E+02 -.562E+02 0.203E+03 -.115E+01 0.153E+02 -.315E+01 0.958E-04 0.177E-03 -.415E-04
-.130E+02 -.120E+03 0.599E+02 -.798E+00 0.120E+03 -.645E+02 0.137E+02 -.141E+00 0.462E+01 0.213E-03 0.101E-03 0.155E-04
-.287E+02 0.124E+03 0.487E+00 0.276E+02 -.124E+03 -.104E+00 0.106E+01 0.593E+00 -.404E+00 0.114E-03 0.241E-03 0.114E-02
-.600E+02 0.767E+02 -.208E+03 0.467E+02 -.820E+02 0.214E+03 0.134E+02 0.533E+01 -.617E+01 -.233E-03 -.789E-04 0.701E-03
-.679E+02 0.179E+03 0.985E+02 0.541E+02 -.180E+03 -.104E+03 0.138E+02 0.109E+01 0.582E+01 0.875E-04 0.135E-03 0.239E-03
0.428E+02 0.277E+02 -.719E+02 -.444E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.350E-04 -.550E-05 0.421E-04
0.779E+01 -.738E+02 -.427E+02 -.666E+01 0.786E+02 0.444E+02 -.113E+01 -.485E+01 -.177E+01 -.178E-04 0.306E-04 0.260E-04
0.441E+02 -.468E+02 0.772E+02 -.502E+02 0.502E+02 -.811E+02 0.613E+01 -.340E+01 0.394E+01 0.749E-05 -.142E-05 -.322E-04
0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.654E+02 0.544E+02 0.718E+00 0.230E+01 -.482E+01 -.475E-05 -.328E-04 0.311E-06
-.376E+02 0.598E+02 0.336E+02 0.422E+02 -.617E+02 -.356E+02 -.466E+01 0.190E+01 0.196E+01 0.217E-04 -.367E-04 -.283E-04
0.483E+02 0.581E+02 0.411E+02 -.521E+02 -.598E+02 -.443E+02 0.387E+01 0.171E+01 0.327E+01 -.397E-06 -.293E-04 -.267E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.137E+02 -.505E+02 0.388E+01 -.558E+00 0.367E+01 -.638E-05 0.248E-05 -.151E-05
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.158E-04 0.917E-05 0.542E-05
0.195E+01 0.677E+02 0.276E+02 0.129E+01 -.717E+02 -.294E+02 -.325E+01 0.394E+01 0.175E+01 -.169E-04 0.492E-05 -.891E-05
0.633E+02 -.605E+02 0.930E+02 -.679E+02 0.646E+02 -.986E+02 0.458E+01 -.405E+01 0.564E+01 -.117E-05 -.859E-05 -.195E-04
0.112E+03 0.436E+00 -.447E+02 -.120E+03 -.234E+01 0.481E+02 0.739E+01 0.189E+01 -.335E+01 0.286E-04 0.150E-04 0.312E-05
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.870E+00 0.286E+01 0.259E-04 0.835E-05 -.259E-04
0.643E+01 -.625E+02 -.269E+02 -.650E+01 0.649E+02 0.289E+02 0.636E-01 -.245E+01 -.190E+01 0.192E-04 0.347E-04 0.180E-05
-.168E+02 0.410E+02 -.854E+01 0.183E+02 -.431E+02 0.101E+02 -.148E+01 0.215E+01 -.159E+01 0.186E-04 -.131E-04 0.677E-05
-.891E+01 0.225E+02 0.551E+02 0.902E+01 -.232E+02 -.581E+02 -.112E+00 0.729E+00 0.299E+01 0.169E-04 -.890E-05 -.144E-04
0.246E+02 0.596E+02 -.140E+01 -.266E+02 -.616E+02 0.146E+00 0.195E+01 0.205E+01 0.125E+01 0.116E-04 -.559E-04 -.496E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.778E-04 -.288E-04 -.101E-04
0.849E+02 -.191E+02 -.258E+02 -.916E+02 0.214E+02 0.246E+02 0.673E+01 -.223E+01 0.113E+01 -.163E-03 0.695E-04 -.106E-04
-.196E+02 -.434E+02 -.780E+02 0.230E+02 0.477E+02 0.827E+02 -.337E+01 -.423E+01 -.473E+01 0.997E-04 0.122E-03 0.121E-03
-.452E+02 -.386E+02 0.670E+02 0.500E+02 0.408E+02 -.720E+02 -.479E+01 -.217E+01 0.496E+01 0.149E-04 0.709E-05 0.451E-05
-.565E+01 -.538E+02 -.597E+02 0.680E+01 0.569E+02 0.659E+02 -.116E+01 -.319E+01 -.630E+01 0.300E-04 0.280E-05 0.285E-06
-.195E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.540E+00 -.968E-01 -.523E+01 -.124E-04 -.272E-04 0.384E-04
-.926E+02 0.162E+02 -.774E+01 0.975E+02 -.181E+02 0.689E+01 -.489E+01 0.181E+01 0.852E+00 -.466E-05 -.226E-04 0.141E-04
-.346E+02 -.622E+02 0.742E+02 0.376E+02 0.691E+02 -.771E+02 -.295E+01 -.687E+01 0.290E+01 0.163E-04 0.634E-05 -.150E-04
0.164E+02 -.343E+01 -.799E+02 -.164E+02 0.245E+01 0.852E+02 0.474E-01 0.984E+00 -.529E+01 0.203E-04 -.296E-04 0.580E-04
0.465E+02 0.254E+02 0.755E+01 -.497E+02 -.291E+02 -.988E+01 0.326E+01 0.364E+01 0.233E+01 0.110E-04 0.965E-06 0.414E-04
0.424E+02 -.632E+02 -.918E+01 -.446E+02 0.680E+02 0.839E+01 0.215E+01 -.481E+01 0.785E+00 0.511E-05 -.132E-04 0.344E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.864E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 0.148E-05 -.449E-04 0.302E-04
0.469E+01 -.349E+02 -.733E+02 -.445E+01 0.355E+02 0.786E+02 -.235E+00 -.556E+00 -.532E+01 -.160E-05 -.219E-04 0.265E-04
0.626E+02 -.139E+02 -.415E+00 -.674E+02 0.116E+02 -.680E+00 0.474E+01 0.232E+01 0.109E+01 0.155E-04 -.137E-04 0.285E-04
-.343E+02 -.888E+02 0.866E+02 0.363E+02 0.951E+02 -.916E+02 -.198E+01 -.629E+01 0.504E+01 -.369E-05 -.508E-04 -.674E-05
-.367E+02 -.898E+02 -.714E+02 0.371E+02 0.958E+02 0.771E+02 -.353E+00 -.602E+01 -.571E+01 -.788E-05 -.671E-04 -.171E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.539E+02 -.721E+00 0.157E+00 0.298E+01 0.521E-04 0.476E-04 0.219E-04
-.701E+02 0.255E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.845E+00 -.171E+01 -.343E-04 -.360E-05 0.128E-03
0.384E+02 0.423E+02 -.552E+00 -.410E+02 -.436E+02 0.154E+01 0.263E+01 0.134E+01 -.981E+00 -.678E-04 0.263E-04 0.745E-04
0.818E+01 0.467E+00 0.514E+02 -.871E+01 0.132E+01 -.539E+02 0.538E+00 -.178E+01 0.249E+01 -.382E-04 0.815E-04 -.322E-05
0.395E+02 -.352E+01 -.262E+02 -.418E+02 0.551E+01 0.264E+02 0.231E+01 -.200E+01 -.200E+00 0.160E-03 -.333E-04 0.155E-03
0.195E+02 0.562E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.109E+01 0.286E+01 -.389E+00 0.120E-03 0.140E-03 0.132E-03
-.272E+02 -.582E+02 -.544E+02 0.285E+02 0.651E+02 0.560E+02 -.133E+01 -.688E+01 -.164E+01 -.122E-03 -.599E-03 -.103E-03
-.749E+02 0.568E+02 -.445E+02 0.805E+02 -.609E+02 0.459E+02 -.567E+01 0.412E+01 -.147E+01 -.509E-03 0.375E-03 -.101E-03
-.693E+02 0.113E+02 0.647E+02 0.744E+02 -.983E+01 -.694E+02 -.512E+01 -.152E+01 0.478E+01 0.227E-03 0.888E-04 -.154E-03
-.343E+02 0.829E+02 -.330E+02 0.362E+02 -.884E+02 0.373E+02 -.194E+01 0.542E+01 -.430E+01 0.896E-04 -.176E-03 0.215E-03
-----------------------------------------------------------------------------------------------
0.401E+02 -.591E+02 -.319E+02 -.455E-12 0.256E-12 -.512E-12 -.401E+02 0.591E+02 0.319E+02 0.160E-02 0.146E-03 0.450E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07647 10.58456 4.58345 0.004620 -0.006672 -0.002583
7.63338 7.97833 3.85328 -0.005613 -0.002618 0.000450
3.72738 9.15979 3.10390 -0.003681 -0.000783 0.000996
19.73047 12.73561 7.60529 0.004546 0.005472 -0.000495
16.83150 11.57793 7.62500 0.008365 -0.000579 0.001015
18.23162 15.47642 7.60227 -0.000874 0.007566 -0.006429
7.69257 9.84175 3.95631 0.017156 0.004646 -0.013391
4.67542 10.75262 3.36948 -0.013101 0.008014 0.004297
10.43829 10.82820 5.09766 -0.006793 -0.036039 0.012535
13.11441 9.53794 5.11168 -0.004005 0.005489 -0.006075
10.86924 8.48520 6.96493 -0.001361 0.017841 -0.009349
18.54628 11.45705 6.88883 0.003239 -0.005219 0.006605
19.66023 14.46776 6.93067 -0.020896 -0.004912 0.003423
19.45707 8.40487 6.83506 -0.004475 0.015205 0.004499
17.50730 6.37803 5.77743 0.010881 0.010289 -0.016989
17.35512 7.29144 8.70099 -0.007031 -0.001398 0.032085
8.06899 10.50152 2.48707 0.011299 -0.017177 0.013308
8.89533 10.24500 5.01814 0.001787 0.008358 -0.005331
5.40831 11.26698 1.95351 0.007153 -0.003486 0.012353
3.61587 11.97467 3.77894 0.044643 0.007485 -0.019434
18.47971 11.62056 5.24370 0.000970 0.019321 -0.004785
19.14231 9.96335 7.25441 -0.003750 -0.007084 -0.000997
19.54244 14.24848 5.27349 -0.005095 0.007569 -0.004178
21.08514 15.29947 7.16535 0.021328 0.019925 0.009832
11.48180 9.57134 5.72488 -0.009178 0.005438 0.000957
9.99285 9.23987 8.24578 -0.028451 -0.010005 -0.019895
13.77567 11.13159 5.20418 -0.021607 0.006371 0.090052
18.09511 7.36197 7.10525 0.008827 -0.000308 -0.020318
18.40898 7.66845 10.00738 0.009466 -0.028897 -0.005608
18.55684 5.12304 5.21684 0.011563 0.035538 -0.039034
5.72651 10.01273 5.46021 0.003153 0.005409 0.004000
6.31213 11.60169 4.94447 0.000307 -0.002083 -0.001469
7.30560 10.90904 2.02697 -0.010481 -0.002419 -0.001702
7.47843 7.51759 4.84025 -0.004958 0.000169 0.005356
8.58478 7.59731 3.45222 0.001198 -0.003427 -0.004683
6.82980 7.63835 3.18257 -0.003695 -0.008519 -0.003831
2.93204 9.28525 2.35290 0.003442 0.000662 0.003446
3.26045 8.80652 4.03696 -0.001105 0.001529 -0.002922
4.39808 8.36222 2.74990 -0.004983 -0.000798 0.000628
4.85368 11.73282 1.30857 -0.013874 0.011516 -0.015808
2.76386 11.72628 4.16615 -0.035355 -0.014374 0.016205
10.93046 11.22931 3.75135 0.009872 0.005621 -0.014863
10.40223 12.00386 6.01370 -0.005180 0.012614 0.009628
13.83180 8.48691 5.89769 0.007767 -0.007798 0.007258
13.17537 9.19157 3.65970 0.000999 0.001813 -0.000630
9.92556 7.50319 6.35910 -0.002618 -0.005730 -0.004013
12.05327 7.79991 7.55283 0.004038 -0.002979 0.005219
9.04385 9.56895 8.07971 0.017314 -0.012417 -0.000978
10.47089 9.85023 8.90432 0.009535 0.014292 0.014815
14.45911 11.43091 4.51404 0.040939 0.013359 -0.040784
13.95127 11.57706 6.10347 -0.008162 -0.028358 -0.047004
19.60869 12.76553 8.70160 0.001505 0.007278 0.004890
20.75310 12.36237 7.41688 -0.001781 -0.003118 -0.001725
18.84685 12.46833 4.91398 -0.004924 -0.022472 0.013800
16.83254 11.38133 8.70769 0.006643 -0.000569 0.000270
16.16932 10.83867 7.14896 0.001433 -0.007975 -0.001620
16.39695 12.57603 7.46057 -0.000065 0.006280 -0.003845
18.20876 16.48551 7.16200 -0.002198 -0.004787 0.002540
18.29466 15.58671 8.69678 0.005076 -0.000827 -0.013481
17.26871 14.99377 7.37661 0.001858 0.002055 -0.001572
19.77525 14.99930 4.70443 0.003212 -0.006846 0.003799
21.09743 15.99655 7.83855 -0.002859 -0.002467 -0.000121
19.80175 8.30332 5.38338 0.002569 0.002052 0.005538
20.63224 7.99520 7.65714 -0.003780 -0.000086 -0.000107
16.25406 5.73914 6.26933 -0.010617 0.000308 0.007785
17.26294 7.23397 4.58237 0.001799 0.001845 0.007913
16.23596 8.27627 8.79571 0.000819 -0.010384 -0.000897
16.84198 5.90115 8.87588 0.007192 0.002123 -0.002013
18.60657 8.64101 10.22740 0.001163 0.014871 0.002883
19.22161 7.08801 10.20378 -0.020117 0.014937 -0.003912
19.29404 5.34358 4.55005 -0.029159 -0.008480 0.021536
18.84167 4.36482 5.83178 0.004144 -0.021168 0.012957
-----------------------------------------------------------------------------------
total drift: -0.005458 -0.023530 -0.004225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5142451976 eV
energy without entropy= -383.5642257889 energy(sigma->0) = -383.53090539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.193
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.959 0.334 1.959
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.274 1.913
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.202
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 4.200
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.240 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 0.161 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 0.163
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 0.152
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 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
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): 719.261
User time (sec): 645.739
System time (sec): 73.521
Elapsed time (sec): 721.861
Maximum memory used (kb): 1304516.
Average memory used (kb): N/A
Minor page faults: 388414
Major page faults: 0
Voluntary context switches: 13041