iterations/neb0_image06_iter17_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 01:47:57
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.490- 56 1.09 55 1.10 57 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.606 0.575 0.438- 22 1.64 21 1.66 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.310 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.64
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.75
26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.364- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72
30 0.606 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.457 0.264- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.475 0.577 0.424- 27 1.02
52 0.640 0.641 0.559- 4 1.10
53 0.679 0.620 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.562- 5 1.10
56 0.530 0.543 0.458- 5 1.09
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.417 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.368- 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)
0.215593200 0.526793600 0.326796310
0.267579150 0.396629650 0.278046130
0.137337280 0.455532340 0.228081040
0.644905470 0.639199170 0.485761480
0.549862690 0.582158960 0.490054520
0.594667580 0.776147370 0.485669540
0.269530790 0.489817130 0.285076660
0.168904400 0.535214190 0.245811010
0.360987620 0.539078950 0.361069180
0.449302500 0.473840400 0.360527920
0.375275570 0.421870060 0.485793990
0.605888820 0.575475550 0.438444900
0.642258590 0.725682740 0.440905490
0.635444760 0.422514230 0.434349870
0.570606310 0.321110580 0.363952130
0.565342240 0.367084200 0.558900420
0.282085460 0.522773850 0.187173980
0.309515360 0.510186900 0.355893150
0.193422450 0.561220900 0.151633710
0.133548230 0.596257260 0.272858870
0.602476170 0.583611050 0.328722430
0.624936480 0.500430530 0.462148410
0.638065940 0.714835300 0.330417230
0.689800810 0.767093400 0.456657520
0.395423600 0.475961490 0.402953870
0.346173350 0.459669610 0.571041450
0.469256480 0.554792260 0.363691790
0.590106310 0.370344470 0.452370740
0.600700080 0.385844130 0.645518100
0.605521200 0.258379990 0.326442710
0.203988380 0.498177830 0.385272620
0.223456060 0.577622620 0.350966660
0.256604790 0.543013600 0.156441310
0.262409940 0.373602040 0.343842430
0.299284870 0.377549490 0.251296660
0.240793620 0.379534790 0.233368030
0.110824940 0.461776120 0.178032900
0.121811990 0.437831770 0.290304480
0.159754640 0.415738180 0.204490080
0.174890250 0.584209830 0.108393630
0.105153960 0.583993340 0.298910130
0.377350360 0.558990150 0.271307600
0.359875320 0.597820310 0.422154640
0.474172330 0.422737190 0.414086800
0.452253650 0.456598180 0.264309840
0.343902560 0.372771630 0.445277770
0.414827550 0.387658600 0.524716750
0.314579760 0.476191790 0.559952290
0.362193920 0.490114040 0.614920960
0.494508840 0.568805150 0.321922830
0.474908490 0.576687590 0.423814990
0.640475430 0.640548650 0.558767180
0.678872630 0.620424950 0.473382210
0.615072240 0.625726620 0.306533140
0.548923110 0.571898610 0.561855380
0.529561910 0.543390990 0.458358050
0.534160970 0.630946040 0.476842230
0.593891420 0.826582530 0.456273260
0.596711690 0.781674350 0.558629890
0.562581460 0.752036370 0.470524610
0.645976580 0.752314690 0.292500500
0.690199550 0.802129990 0.501275140
0.646948820 0.417574560 0.337539910
0.674621020 0.402302460 0.489132480
0.528817440 0.289253970 0.396820170
0.562382240 0.364030950 0.284504820
0.528177140 0.416558400 0.565562250
0.548209900 0.297583840 0.570754240
0.607162620 0.434333220 0.660882010
0.627632260 0.356780320 0.659063230
0.630166220 0.269585110 0.282280470
0.615068140 0.220651840 0.367778980
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)
0.21559320 0.52679360 0.32679631
0.26757915 0.39662965 0.27804613
0.13733728 0.45553234 0.22808104
0.64490547 0.63919917 0.48576148
0.54986269 0.58215896 0.49005452
0.59466758 0.77614737 0.48566954
0.26953079 0.48981713 0.28507666
0.16890440 0.53521419 0.24581101
0.36098762 0.53907895 0.36106918
0.44930250 0.47384040 0.36052792
0.37527557 0.42187006 0.48579399
0.60588882 0.57547555 0.43844490
0.64225859 0.72568274 0.44090549
0.63544476 0.42251423 0.43434987
0.57060631 0.32111058 0.36395213
0.56534224 0.36708420 0.55890042
0.28208546 0.52277385 0.18717398
0.30951536 0.51018690 0.35589315
0.19342245 0.56122090 0.15163371
0.13354823 0.59625726 0.27285887
0.60247617 0.58361105 0.32872243
0.62493648 0.50043053 0.46214841
0.63806594 0.71483530 0.33041723
0.68980081 0.76709340 0.45665752
0.39542360 0.47596149 0.40295387
0.34617335 0.45966961 0.57104145
0.46925648 0.55479226 0.36369179
0.59010631 0.37034447 0.45237074
0.60070008 0.38584413 0.64551810
0.60552120 0.25837999 0.32644271
0.20398838 0.49817783 0.38527262
0.22345606 0.57762262 0.35096666
0.25660479 0.54301360 0.15644131
0.26240994 0.37360204 0.34384243
0.29928487 0.37754949 0.25129666
0.24079362 0.37953479 0.23336803
0.11082494 0.46177612 0.17803290
0.12181199 0.43783177 0.29030448
0.15975464 0.41573818 0.20449008
0.17489025 0.58420983 0.10839363
0.10515396 0.58399334 0.29891013
0.37735036 0.55899015 0.27130760
0.35987532 0.59782031 0.42215464
0.47417233 0.42273719 0.41408680
0.45225365 0.45659818 0.26430984
0.34390256 0.37277163 0.44527777
0.41482755 0.38765860 0.52471675
0.31457976 0.47619179 0.55995229
0.36219392 0.49011404 0.61492096
0.49450884 0.56880515 0.32192283
0.47490849 0.57668759 0.42381499
0.64047543 0.64054865 0.55876718
0.67887263 0.62042495 0.47338221
0.61507224 0.62572662 0.30653314
0.54892311 0.57189861 0.56185538
0.52956191 0.54339099 0.45835805
0.53416097 0.63094604 0.47684223
0.59389142 0.82658253 0.45627326
0.59671169 0.78167435 0.55862989
0.56258146 0.75203637 0.47052461
0.64597658 0.75231469 0.29250050
0.69019955 0.80212999 0.50127514
0.64694882 0.41757456 0.33753991
0.67462102 0.40230246 0.48913248
0.52881744 0.28925397 0.39682017
0.56238224 0.36403095 0.28450482
0.52817714 0.41655840 0.56556225
0.54820990 0.29758384 0.57075424
0.60716262 0.43433322 0.66088201
0.62763226 0.35678032 0.65906323
0.63016622 0.26958511 0.28228047
0.61506814 0.22065184 0.36777898
position of ions in cartesian coordinates (Angst):
6.46779600 10.53587200 4.90194465
8.02737450 7.93259300 4.17069195
4.12011840 9.11064680 3.42121560
19.34716410 12.78398340 7.28642220
16.49588070 11.64317920 7.35081780
17.84002740 15.52294740 7.28504310
8.08592370 9.79634260 4.27614990
5.06713200 10.70428380 3.68716515
10.82962860 10.78157900 5.41603770
13.47907500 9.47680800 5.40791880
11.25826710 8.43740120 7.28690985
18.17666460 11.50951100 6.57667350
19.26775770 14.51365480 6.61358235
19.06334280 8.45028460 6.51524805
17.11818930 6.42221160 5.45928195
16.96026720 7.34168400 8.38350630
8.46256380 10.45547700 2.80760970
9.28546080 10.20373800 5.33839725
5.80267350 11.22441800 2.27450565
4.00644690 11.92514520 4.09288305
18.07428510 11.67222100 4.93083645
18.74809440 10.00861060 6.93222615
19.14197820 14.29670600 4.95625845
20.69402430 15.34186800 6.84986280
11.86270800 9.51922980 6.04430805
10.38520050 9.19339220 8.56562175
14.07769440 11.09584520 5.45537685
17.70318930 7.40688940 6.78556110
18.02100240 7.71688260 9.68277150
18.16563600 5.16759980 4.89664065
6.11965140 9.96355660 5.77908930
6.70368180 11.55245240 5.26449990
7.69814370 10.86027200 2.34661965
7.87229820 7.47204080 5.15763645
8.97854610 7.55098980 3.76944990
7.22380860 7.59069580 3.50052045
3.32474820 9.23552240 2.67049350
3.65435970 8.75663540 4.35456720
4.79263920 8.31476360 3.06735120
5.24670750 11.68419660 1.62590445
3.15461880 11.67986680 4.48365195
11.32051080 11.17980300 4.06961400
10.79625960 11.95640620 6.33231960
14.22516990 8.45474380 6.21130200
13.56760950 9.13196360 3.96464760
10.31707680 7.45543260 6.67916655
12.44482650 7.75317200 7.87075125
9.43739280 9.52383580 8.39928435
10.86581760 9.80228080 9.22381440
14.83526520 11.37610300 4.82884245
14.24725470 11.53375180 6.35722485
19.21426290 12.81097300 8.38150770
20.36617890 12.40849900 7.10073315
18.45216720 12.51453240 4.59799710
16.46769330 11.43797220 8.42783070
15.88685730 10.86781980 6.87537075
16.02482910 12.61892080 7.15263345
17.81674260 16.53165060 6.84409890
17.90135070 15.63348700 8.37944835
16.87744380 15.04072740 7.05786915
19.37929740 15.04629380 4.38750750
20.70598650 16.04259980 7.51912710
19.40846460 8.35149120 5.06309865
20.23863060 8.04604920 7.33698720
15.86452320 5.78507940 5.95230255
16.87146720 7.28061900 4.26757230
15.84531420 8.33116800 8.48343375
16.44629700 5.95167680 8.56131360
18.21487860 8.68666440 9.91323015
18.82896780 7.13560640 9.88594845
18.90498660 5.39170220 4.23420705
18.45204420 4.41303680 5.51668470
--------------------------------------------------------------------------------------------------------
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 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2397
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451435E+04 (-0.4422823E+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 = 14857.93798918
-Hartree energ DENC = -20373.22812972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27723419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00230827
eigenvalues EBANDS = -1103.39947760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.43525997 eV
energy without entropy = 1451.43756824 energy(sigma->0) = 1451.43602939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223657E+04 (-0.1147429E+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 = 14857.93798918
-Hartree energ DENC = -20373.22812972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27723419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05620714
eigenvalues EBANDS = -2327.11450951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.77874346 eV
energy without entropy = 227.72253632 energy(sigma->0) = 227.76000775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5932217E+03 (-0.5899220E+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 = 14857.93798918
-Hartree energ DENC = -20373.22812972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27723419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03069637
eigenvalues EBANDS = -2920.31065509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.44291289 eV
energy without entropy = -365.47360926 energy(sigma->0) = -365.45314501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6781873E+02 (-0.6756567E+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 = 14857.93798918
-Hartree energ DENC = -20373.22812972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27723419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03899228
eigenvalues EBANDS = -2988.13768280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26164469 eV
energy without entropy = -433.30063697 energy(sigma->0) = -433.27464211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483678E+01 (-0.1481210E+01)
number of electron 184.0000003 magnetization
augmentation part 8.2880547 magnetization
Broyden mixing:
rms(total) = 0.42683E+01 rms(broyden)= 0.42658E+01
rms(prec ) = 0.44281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -20373.22812972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27723419
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943324
eigenvalues EBANDS = -2989.62180181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.74532273 eV
energy without entropy = -434.78475598 energy(sigma->0) = -434.75846715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587288E+02 (-0.1484915E+02)
number of electron 183.9999996 magnetization
augmentation part 6.3907853 magnetization
Broyden mixing:
rms(total) = 0.20835E+01 rms(broyden)= 0.20827E+01
rms(prec ) = 0.21217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -20801.79397525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.53947940
PAW double counting = 10139.79495533 -9994.31340190
entropy T*S EENTRO = 0.04510758
eigenvalues EBANDS = -2535.32430049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.87244057 eV
energy without entropy = -388.91754815 energy(sigma->0) = -388.88747643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3443926E+01 (-0.1325096E+01)
number of electron 183.9999997 magnetization
augmentation part 6.1007200 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -20944.66863619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.71054589
PAW double counting = 15057.90925880 -14913.15171248
entropy T*S EENTRO = 0.02828158
eigenvalues EBANDS = -2396.43594724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42851488 eV
energy without entropy = -385.45679645 energy(sigma->0) = -385.43794207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1464986E+01 (-0.2079989E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1966174 magnetization
Broyden mixing:
rms(total) = 0.42977E+00 rms(broyden)= 0.42971E+00
rms(prec ) = 0.44861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.2668 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21018.72694825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.69297272
PAW double counting = 17298.14132811 -17153.59879073
entropy T*S EENTRO = 0.04366023
eigenvalues EBANDS = -2324.69544593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96352908 eV
energy without entropy = -384.00718931 energy(sigma->0) = -383.97808249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5550711E+00 (-0.8177962E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1690264 magnetization
Broyden mixing:
rms(total) = 0.10738E+00 rms(broyden)= 0.10724E+00
rms(prec ) = 0.12734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
2.3194 0.9964 0.9964 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21101.64451802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83270723
PAW double counting = 18981.97161921 -18837.73694547
entropy T*S EENTRO = 0.04013669
eigenvalues EBANDS = -2245.05115240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40845798 eV
energy without entropy = -383.44859467 energy(sigma->0) = -383.42183688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6404527E-01 (-0.1477313E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1573873 magnetization
Broyden mixing:
rms(total) = 0.97501E-01 rms(broyden)= 0.97390E-01
rms(prec ) = 0.11485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
2.2762 1.2434 0.9508 0.9508 0.5995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21121.11970071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37472660
PAW double counting = 19075.21455595 -18930.95617004
entropy T*S EENTRO = 0.05223009
eigenvalues EBANDS = -2226.08974937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34441271 eV
energy without entropy = -383.39664280 energy(sigma->0) = -383.36182274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9897122E-02 (-0.2398088E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1593098 magnetization
Broyden mixing:
rms(total) = 0.86854E-01 rms(broyden)= 0.86632E-01
rms(prec ) = 0.10254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
2.2296 1.4983 1.0558 1.0558 0.6837 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21130.26273653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49536994
PAW double counting = 19056.56744805 -18912.26769037
entropy T*S EENTRO = 0.05222921
eigenvalues EBANDS = -2217.09883066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33451558 eV
energy without entropy = -383.38674480 energy(sigma->0) = -383.35192532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2848782E-01 (-0.3213130E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1566239 magnetization
Broyden mixing:
rms(total) = 0.65718E-01 rms(broyden)= 0.65675E-01
rms(prec ) = 0.80581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.1624 2.1624 1.1486 1.1486 0.9328 0.4630 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21143.03162806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72682236
PAW double counting = 19058.63816725 -18914.29766434
entropy T*S EENTRO = 0.05235443
eigenvalues EBANDS = -2204.57377419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30602777 eV
energy without entropy = -383.35838219 energy(sigma->0) = -383.32347924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1202938E-01 (-0.1231304E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1564652 magnetization
Broyden mixing:
rms(total) = 0.80836E-01 rms(broyden)= 0.80701E-01
rms(prec ) = 0.91263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
2.3613 2.3613 1.0902 1.0902 0.7878 0.7878 0.4208 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21162.30661283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03563622
PAW double counting = 19045.80179616 -18901.40895674
entropy T*S EENTRO = 0.05313277
eigenvalues EBANDS = -2185.64868874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29399839 eV
energy without entropy = -383.34713116 energy(sigma->0) = -383.31170931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1238227E-01 (-0.3529320E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1524337 magnetization
Broyden mixing:
rms(total) = 0.36093E-01 rms(broyden)= 0.35894E-01
rms(prec ) = 0.45705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
2.4897 2.4897 1.0876 1.0876 0.8451 0.8451 0.5356 0.5356 0.4542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21170.31842538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16487912
PAW double counting = 19037.88280227 -18893.47756074
entropy T*S EENTRO = 0.04990629
eigenvalues EBANDS = -2177.76291245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28161612 eV
energy without entropy = -383.33152241 energy(sigma->0) = -383.29825155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2089055E-02 (-0.2926625E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1508578 magnetization
Broyden mixing:
rms(total) = 0.29274E-01 rms(broyden)= 0.29114E-01
rms(prec ) = 0.37355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
3.0064 2.5519 1.1118 1.1118 0.9919 0.7028 0.7028 0.5255 0.5255 0.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21179.20405782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28642041
PAW double counting = 19031.52265068 -18887.10631514
entropy T*S EENTRO = 0.05141126
eigenvalues EBANDS = -2169.01350934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28370518 eV
energy without entropy = -383.33511643 energy(sigma->0) = -383.30084226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1057189E-02 (-0.1322142E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1499395 magnetization
Broyden mixing:
rms(total) = 0.16958E-01 rms(broyden)= 0.16889E-01
rms(prec ) = 0.23323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
3.1993 2.5171 1.1602 1.1602 1.1007 0.8026 0.8026 0.7253 0.4637 0.4637
0.4118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21189.50032136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41828123
PAW double counting = 19018.51609558 -18874.08267097
entropy T*S EENTRO = 0.04992131
eigenvalues EBANDS = -2158.86576293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28476236 eV
energy without entropy = -383.33468368 energy(sigma->0) = -383.30140280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7248154E-02 (-0.3683609E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1498063 magnetization
Broyden mixing:
rms(total) = 0.99567E-02 rms(broyden)= 0.99480E-02
rms(prec ) = 0.15438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
3.9285 2.4795 1.3896 1.3896 1.0349 1.0349 0.8034 0.8034 0.8155 0.4728
0.4728 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21195.57776368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46754479
PAW double counting = 19009.62300227 -18865.18731673
entropy T*S EENTRO = 0.05026505
eigenvalues EBANDS = -2152.84743699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29201052 eV
energy without entropy = -383.34227557 energy(sigma->0) = -383.30876553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1279154E-01 (-0.3387030E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1493697 magnetization
Broyden mixing:
rms(total) = 0.93965E-02 rms(broyden)= 0.93787E-02
rms(prec ) = 0.11928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
4.9512 2.5152 2.4446 1.3119 1.0785 1.0785 0.8437 0.8437 0.8787 0.6800
0.4721 0.4721 0.4118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21206.11057513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53607203
PAW double counting = 18993.75112152 -18849.30886750
entropy T*S EENTRO = 0.05038699
eigenvalues EBANDS = -2142.40263474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30480206 eV
energy without entropy = -383.35518904 energy(sigma->0) = -383.32159772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1045160E-01 (-0.2467954E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1491995 magnetization
Broyden mixing:
rms(total) = 0.77862E-02 rms(broyden)= 0.77808E-02
rms(prec ) = 0.91030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
5.5899 2.5604 2.5196 1.0707 1.0707 1.1978 1.0677 1.0677 0.7449 0.7449
0.4725 0.4725 0.6155 0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21211.53671253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55792555
PAW double counting = 18990.84668482 -18846.40535503
entropy T*S EENTRO = 0.05062631
eigenvalues EBANDS = -2137.00811755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31525365 eV
energy without entropy = -383.36587996 energy(sigma->0) = -383.33212909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4401786E-02 (-0.6441957E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1488925 magnetization
Broyden mixing:
rms(total) = 0.74855E-02 rms(broyden)= 0.74641E-02
rms(prec ) = 0.83806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
5.6282 2.7303 2.5416 1.1271 1.1271 1.1367 1.0084 1.0084 0.8192 0.8192
0.7280 0.7280 0.4721 0.4721 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21212.68303102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55743695
PAW double counting = 18991.91645785 -18847.47499999
entropy T*S EENTRO = 0.05040315
eigenvalues EBANDS = -2135.86561716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31965544 eV
energy without entropy = -383.37005859 energy(sigma->0) = -383.33645649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3923797E-02 (-0.1904446E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1489328 magnetization
Broyden mixing:
rms(total) = 0.33036E-02 rms(broyden)= 0.32961E-02
rms(prec ) = 0.40484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
6.4735 2.9904 2.4031 1.7179 1.2164 1.2164 1.0772 1.0772 0.8226 0.8226
0.8076 0.8076 0.6942 0.4721 0.4721 0.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21213.31677224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55428867
PAW double counting = 18997.63147987 -18853.19044236
entropy T*S EENTRO = 0.05042747
eigenvalues EBANDS = -2135.23225542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32357924 eV
energy without entropy = -383.37400671 energy(sigma->0) = -383.34038839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5962480E-02 (-0.5151329E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1491735 magnetization
Broyden mixing:
rms(total) = 0.42797E-02 rms(broyden)= 0.42674E-02
rms(prec ) = 0.48468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
6.9744 3.2684 2.2774 2.2774 1.0436 1.0436 1.1825 1.1147 0.8883 0.8883
0.8745 0.7753 0.7753 0.7156 0.4722 0.4722 0.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.22673204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54321620
PAW double counting = 19002.15419187 -18857.71113995
entropy T*S EENTRO = 0.05030645
eigenvalues EBANDS = -2134.31907903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32954172 eV
energy without entropy = -383.37984817 energy(sigma->0) = -383.34631053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2276454E-02 (-0.1838742E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1490217 magnetization
Broyden mixing:
rms(total) = 0.23032E-02 rms(broyden)= 0.22951E-02
rms(prec ) = 0.25882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
7.1929 3.4355 2.3558 2.3558 1.2171 1.2171 1.0645 1.0645 1.0655 1.0655
0.9214 0.7717 0.7717 0.4722 0.4722 0.4110 0.6691 0.6691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.52508947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54035941
PAW double counting = 19003.81907734 -18859.37594386
entropy T*S EENTRO = 0.05035059
eigenvalues EBANDS = -2134.02026696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33181817 eV
energy without entropy = -383.38216876 energy(sigma->0) = -383.34860170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1297294E-02 (-0.7514973E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1488711 magnetization
Broyden mixing:
rms(total) = 0.17544E-02 rms(broyden)= 0.17527E-02
rms(prec ) = 0.20079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
7.3694 3.7779 2.4291 2.4291 1.2015 1.2015 1.0385 1.0385 1.1451 1.1451
1.0517 0.7959 0.7959 0.4722 0.4722 0.4110 0.7023 0.7023 0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.62713648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53753080
PAW double counting = 19003.03355061 -18858.59027225
entropy T*S EENTRO = 0.05038959
eigenvalues EBANDS = -2133.91687251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33311546 eV
energy without entropy = -383.38350506 energy(sigma->0) = -383.34991200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8239013E-03 (-0.2648736E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1488228 magnetization
Broyden mixing:
rms(total) = 0.70402E-03 rms(broyden)= 0.69955E-03
rms(prec ) = 0.88208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
7.8963 4.2836 2.4787 2.4787 1.5822 1.0685 1.0685 1.1881 1.1881 1.2056
1.2056 0.8054 0.8054 0.4722 0.4722 0.4110 0.8558 0.7333 0.7333 0.7383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.69259402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53590867
PAW double counting = 19002.85071155 -18858.40748026
entropy T*S EENTRO = 0.05037906
eigenvalues EBANDS = -2133.85055914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33393937 eV
energy without entropy = -383.38431842 energy(sigma->0) = -383.35073239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8243484E-03 (-0.4034089E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1488360 magnetization
Broyden mixing:
rms(total) = 0.67119E-03 rms(broyden)= 0.66884E-03
rms(prec ) = 0.77214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
8.0218 4.6679 2.5252 2.5252 1.7239 1.0954 1.0954 1.2303 1.2303 1.0670
1.0670 0.4722 0.4722 0.4110 0.8394 0.8394 0.8367 0.8367 0.7430 0.7430
0.7445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.78448370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53498226
PAW double counting = 19002.21046768 -18857.76735958
entropy T*S EENTRO = 0.05035091
eigenvalues EBANDS = -2133.75841606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33476371 eV
energy without entropy = -383.38511462 energy(sigma->0) = -383.35154735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1999706E-03 (-0.4362134E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1488340 magnetization
Broyden mixing:
rms(total) = 0.36877E-03 rms(broyden)= 0.36854E-03
rms(prec ) = 0.44912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
8.2564 4.8906 2.5941 2.5941 1.5992 1.5992 1.1574 1.1574 1.1776 1.1776
1.0743 1.0743 0.9910 0.9910 0.7962 0.7962 0.7255 0.7255 0.7271 0.4722
0.4722 0.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.80165495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53487376
PAW double counting = 19002.23681089 -18857.79380632
entropy T*S EENTRO = 0.05036498
eigenvalues EBANDS = -2133.74124681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33496368 eV
energy without entropy = -383.38532867 energy(sigma->0) = -383.35175201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2133668E-03 (-0.6544221E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1488302 magnetization
Broyden mixing:
rms(total) = 0.50698E-03 rms(broyden)= 0.50657E-03
rms(prec ) = 0.57381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
8.4807 5.3548 2.9928 2.5266 2.0687 1.1731 1.1731 1.2910 1.2910 1.0459
1.0459 0.4722 0.4722 0.4110 0.8040 0.8040 1.1783 1.0562 1.0562 0.7446
0.7446 0.8184 0.7414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.82303750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53464593
PAW double counting = 19001.98283762 -18857.53989104
entropy T*S EENTRO = 0.05034764
eigenvalues EBANDS = -2133.71977448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33517705 eV
energy without entropy = -383.38552469 energy(sigma->0) = -383.35195960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1302219E-03 (-0.5229359E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1488310 magnetization
Broyden mixing:
rms(total) = 0.24663E-03 rms(broyden)= 0.24521E-03
rms(prec ) = 0.27477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
8.4446 5.7022 3.1440 2.3537 2.3537 1.2741 1.2741 1.0688 1.0688 1.1728
1.1728 1.2027 1.2027 1.0929 0.4722 0.4722 0.4110 0.8047 0.8047 0.8145
0.8145 0.7552 0.7552 0.7273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.83994943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53484058
PAW double counting = 19001.71916003 -18857.27625875
entropy T*S EENTRO = 0.05036488
eigenvalues EBANDS = -2133.70315936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33530727 eV
energy without entropy = -383.38567215 energy(sigma->0) = -383.35209557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3610086E-04 (-0.1514499E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1488260 magnetization
Broyden mixing:
rms(total) = 0.31085E-03 rms(broyden)= 0.31054E-03
rms(prec ) = 0.34716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
8.5405 5.8648 3.2908 2.3274 2.3274 1.2913 1.2913 1.2003 1.2003 1.3905
1.1457 1.1457 1.1607 1.1607 0.4722 0.4722 0.4110 0.8047 0.8047 0.8913
0.8913 0.8023 0.7472 0.7432 0.7432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.84833137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53499180
PAW double counting = 19001.74118256 -18857.29828420
entropy T*S EENTRO = 0.05036720
eigenvalues EBANDS = -2133.69496414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33534337 eV
energy without entropy = -383.38571058 energy(sigma->0) = -383.35213244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3346575E-04 (-0.2087347E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1488490 magnetization
Broyden mixing:
rms(total) = 0.17756E-03 rms(broyden)= 0.17723E-03
rms(prec ) = 0.19608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
8.5829 6.0087 3.3686 2.3793 2.3793 1.5833 1.2400 1.2400 1.0966 1.0966
1.1668 1.1668 1.2609 1.1661 0.9365 0.9365 0.4722 0.4722 0.4110 0.8002
0.8002 0.7449 0.7449 0.8504 0.7778 0.7316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.85714529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53493951
PAW double counting = 19001.74951113 -18857.30656516
entropy T*S EENTRO = 0.05036462
eigenvalues EBANDS = -2133.68617642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33537684 eV
energy without entropy = -383.38574146 energy(sigma->0) = -383.35216505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1659500E-04 (-0.6801475E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1488505 magnetization
Broyden mixing:
rms(total) = 0.14908E-03 rms(broyden)= 0.14887E-03
rms(prec ) = 0.16155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
8.5561 6.2094 3.4759 2.4849 2.4849 1.7865 1.7865 1.2447 1.2447 1.1731
1.1731 1.1937 1.0098 1.0098 1.0878 1.0878 0.4722 0.4722 0.4110 0.8036
0.8036 0.7452 0.7452 0.8275 0.7465 0.7465 0.7472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.86393615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53497318
PAW double counting = 19001.81242224 -18857.36948475
entropy T*S EENTRO = 0.05036549
eigenvalues EBANDS = -2133.67942822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33539343 eV
energy without entropy = -383.38575893 energy(sigma->0) = -383.35218193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1562774E-04 (-0.6495349E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1488408 magnetization
Broyden mixing:
rms(total) = 0.11563E-03 rms(broyden)= 0.11543E-03
rms(prec ) = 0.12758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6732
8.7435 6.4523 4.0850 2.5816 2.2949 2.0604 2.0604 1.1637 1.1637 1.1629
1.1629 1.0194 1.0194 1.1666 1.0665 1.0665 0.4722 0.4722 0.4110 0.8055
0.8055 0.8488 0.8488 0.8367 0.8367 0.7509 0.7452 0.7452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.86867916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53498292
PAW double counting = 19001.85016036 -18857.40723408
entropy T*S EENTRO = 0.05036301
eigenvalues EBANDS = -2133.67469689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33540906 eV
energy without entropy = -383.38577207 energy(sigma->0) = -383.35219673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9135156E-05 (-0.2976265E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1488408 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.93798918
-Hartree energ DENC = -21214.87173725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53495672
PAW double counting = 19001.82006925 -18857.37711525
entropy T*S EENTRO = 0.05036296
eigenvalues EBANDS = -2133.67164941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33541820 eV
energy without entropy = -383.38578116 energy(sigma->0) = -383.35220585
--------------------------------------------------------------------------------------------------------
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 -57.5677 2 -57.4037 3 -57.9576 4 -57.6466 5 -57.5377
6 -58.0360 7 -93.0440 8 -93.5074 9 -93.0195 10 -92.7583
11 -92.7457 12 -93.1797 13 -93.5916 14 -93.1403 15 -92.8027
16 -92.7872 17 -79.3457 18 -79.6832 19 -80.4186 20 -80.2321
21 -79.5867 22 -79.8418 23 -80.5203 24 -80.3026 25 -71.9625
26 -72.2013 27 -72.2095 28 -71.9307 29 -72.1496 30 -72.3121
31 -41.6851 32 -41.5914 33 -43.3935 34 -41.2013 35 -41.1573
36 -41.2611 37 -41.7560 38 -41.7904 39 -41.7246 40 -44.7423
41 -44.6803 42 -39.7242 43 -39.7190 44 -39.7386 45 -39.7565
46 -39.6964 47 -39.7900 48 -42.9019 49 -42.9221 50 -42.8340
51 -42.9531 52 -41.7958 53 -41.7195 54 -43.5974 55 -41.4444
56 -41.4419 57 -41.5487 58 -41.8281 59 -41.8570 60 -41.8051
61 -44.8386 62 -44.7458 63 -39.9186 64 -39.8503 65 -39.8284
66 -39.8147 67 -39.7290 68 -39.7855 69 -42.9232 70 -42.9254
71 -43.0194 72 -43.0368
E-fermi : -5.1753 XC(G=0): -1.0250 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0795 2.00000
2 -24.9952 2.00000
3 -24.5278 2.00000
4 -24.4385 2.00000
5 -24.2114 2.00000
6 -24.0399 2.00000
7 -23.6999 2.00000
8 -23.5073 2.00000
9 -20.5528 2.00000
10 -20.5079 2.00000
11 -20.3305 2.00000
12 -20.3296 2.00000
13 -19.5451 2.00000
14 -19.5435 2.00000
15 -17.3331 2.00000
16 -17.2158 2.00000
17 -16.8691 2.00000
18 -16.6853 2.00000
19 -16.4635 2.00000
20 -16.2585 2.00000
21 -13.7410 2.00000
22 -13.5817 2.00000
23 -13.3946 2.00000
24 -13.2157 2.00000
25 -12.8161 2.00000
26 -12.7562 2.00000
27 -12.5827 2.00000
28 -12.5018 2.00000
29 -12.2822 2.00000
30 -12.1212 2.00000
31 -11.7291 2.00000
32 -11.6033 2.00000
33 -11.4345 2.00000
34 -11.3235 2.00000
35 -11.3169 2.00000
36 -11.2090 2.00000
37 -10.5800 2.00000
38 -10.5182 2.00000
39 -10.2734 2.00000
40 -10.1654 2.00000
41 -10.0490 2.00000
42 -9.9122 2.00000
43 -9.8722 2.00000
44 -9.7743 2.00000
45 -9.6708 2.00000
46 -9.6684 2.00000
47 -9.5623 2.00000
48 -9.5331 2.00000
49 -9.4382 2.00000
50 -9.3991 2.00000
51 -9.3247 2.00000
52 -9.2487 2.00000
53 -9.1584 2.00000
54 -9.0835 2.00000
55 -9.0632 2.00000
56 -8.9164 2.00000
57 -8.8398 2.00000
58 -8.6956 2.00000
59 -8.6508 2.00000
60 -8.6224 2.00000
61 -8.4897 2.00000
62 -8.4482 2.00000
63 -8.2110 2.00000
64 -8.1669 2.00000
65 -8.1273 2.00000
66 -8.0539 2.00000
67 -7.9131 2.00000
68 -7.9065 2.00000
69 -7.8662 2.00000
70 -7.7738 2.00000
71 -7.5377 2.00000
72 -7.4657 2.00000
73 -7.4534 2.00000
74 -7.3405 2.00000
75 -7.2154 2.00000
76 -7.1220 2.00000
77 -7.0537 2.00000
78 -7.0145 2.00000
79 -6.8972 2.00000
80 -6.8337 2.00000
81 -6.8099 2.00000
82 -6.7246 2.00000
83 -6.7095 2.00000
84 -6.5392 2.00000
85 -6.1251 2.00000
86 -6.0599 2.00000
87 -5.9235 2.00000
88 -5.8702 2.00001
89 -5.3865 2.06002
90 -5.3813 2.05598
91 -5.3386 1.98832
92 -5.3087 1.89567
93 -0.8350 -0.00000
94 -0.7533 -0.00000
95 -0.3812 -0.00000
96 -0.2905 -0.00000
97 -0.1893 -0.00000
98 -0.1086 -0.00000
99 -0.0361 -0.00000
100 0.0106 -0.00000
101 0.1604 0.00000
102 0.2584 0.00000
103 0.2823 0.00000
104 0.3483 0.00000
105 0.3899 0.00000
106 0.4124 0.00000
107 0.5240 0.00000
108 0.5508 0.00000
109 0.5769 0.00000
110 0.6228 0.00000
111 0.6639 0.00000
112 0.6763 0.00000
113 0.6887 0.00000
114 0.7132 0.00000
115 0.7576 0.00000
116 0.7941 0.00000
117 0.8119 0.00000
118 0.8270 0.00000
119 0.8480 0.00000
120 0.8688 0.00000
121 0.9147 0.00000
122 0.9246 0.00000
123 0.9547 0.00000
124 1.0613 0.00000
125 1.0832 0.00000
126 1.0859 0.00000
127 1.1006 0.00000
128 1.1283 0.00000
129 1.1554 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.067 1.327 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -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
0.032 -0.018 -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 4924.82977 4304.56403 5628.53146 683.50935 -463.11478 1299.85406
Hartree 6887.37913 6438.28405 7889.21112 585.51772 -391.99862 1250.27495
E(xc) -724.05972 -724.44567 -724.24173 0.26345 -0.30336 -0.01844
Local -13802.43513-12731.94253-15486.80093 -1262.02788 833.65770 -2552.17796
n-local -65.35838 -62.58411 -64.32938 -0.34807 -0.16312 -1.68970
augment 10.89961 10.16942 10.06689 -0.34257 1.44077 -0.03453
Kinetic 2747.54796 2742.95199 2724.57391 -5.81665 20.89451 4.94173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4340138 -10.2400787 -10.2259029 0.7553400 0.4131104 1.1501024
in kB -1.5014206 -1.8229358 -1.8204122 0.1344654 0.0735418 0.2047409
external PRESSURE = -1.7149229 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.998E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.330E+01 -.106E-03 0.242E-08 -.222E-04
0.600E+02 0.183E+03 0.280E+02 -.597E+02 -.180E+03 -.278E+02 -.318E+00 -.305E+01 -.263E+00 -.237E-04 -.796E-04 -.117E-03
0.156E+03 0.112E+03 0.250E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.258E+01 -.250E+00 -.321E-04 0.193E-04 0.433E-05
-.136E+03 -.326E+02 -.105E+03 0.133E+03 0.329E+02 0.102E+03 0.275E+01 -.211E+00 0.255E+01 -.406E-04 -.919E-04 -.299E-04
0.594E+02 -.698E+02 -.105E+03 -.564E+02 0.694E+02 0.104E+03 -.307E+01 0.341E+00 0.102E+01 0.116E-03 -.139E-03 -.324E-04
0.511E+02 -.153E+03 -.630E+02 -.489E+02 0.151E+03 0.618E+02 -.221E+01 0.165E+01 0.124E+01 0.392E-04 -.134E-03 0.700E-04
0.870E+02 0.550E+02 -.110E+01 -.892E+02 -.568E+02 -.489E+00 0.215E+01 0.180E+01 0.158E+01 -.874E-04 -.282E-04 -.153E-03
0.119E+03 0.233E+02 -.214E+02 -.119E+03 -.262E+02 0.230E+02 0.152E+00 0.285E+01 -.166E+01 -.563E-04 0.451E-05 0.281E-04
-.170E+02 -.160E+03 0.263E+02 0.185E+02 0.162E+03 -.276E+02 -.159E+01 -.243E+01 0.127E+01 0.705E-04 0.259E-03 -.251E-03
-.395E+02 0.101E+03 0.777E+02 0.410E+02 -.101E+03 -.787E+02 -.150E+01 0.472E+00 0.975E+00 0.511E-03 -.277E-04 -.110E-03
0.219E+02 0.164E+03 -.790E+02 -.221E+02 -.166E+03 0.802E+02 0.231E+00 0.209E+01 -.128E+01 0.399E-03 -.492E-03 -.402E-03
-.468E+02 -.522E+02 -.445E+02 0.450E+02 0.553E+02 0.456E+02 0.181E+01 -.301E+01 -.109E+01 0.619E-04 -.196E-03 0.209E-04
-.439E+02 -.914E+02 -.555E+02 0.419E+02 0.910E+02 0.581E+02 0.197E+01 0.416E+00 -.266E+01 0.223E-04 -.982E-04 0.159E-04
-.215E+03 0.103E+03 0.508E+02 0.217E+03 -.106E+03 -.523E+02 -.200E+01 0.224E+01 0.145E+01 -.265E-03 -.303E-03 0.374E-04
0.485E+02 0.105E+03 0.906E+02 -.503E+02 -.106E+03 -.922E+02 0.182E+01 0.339E+00 0.157E+01 0.347E-03 0.200E-04 0.206E-03
0.687E+02 0.115E+03 -.103E+03 -.701E+02 -.115E+03 0.105E+03 0.136E+01 0.171E+00 -.207E+01 0.359E-03 0.908E-05 -.299E-03
-.813E+02 -.645E+02 0.262E+03 0.117E+03 0.617E+02 -.273E+03 -.360E+02 0.281E+01 0.104E+02 0.100E-04 -.411E-04 -.156E-03
0.821E+02 -.561E+02 -.103E+03 -.889E+02 0.533E+02 0.121E+03 0.681E+01 0.285E+01 -.176E+02 -.206E-03 0.727E-04 -.333E-03
0.679E+02 -.112E+03 0.243E+03 -.340E+02 0.103E+03 -.241E+03 -.339E+02 0.857E+01 -.175E+01 -.445E-05 -.105E-03 -.182E-04
0.237E+03 -.228E+03 -.520E+02 -.221E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.855E+01 -.335E-04 -.549E-04 0.109E-03
-.404E+02 0.175E+02 0.297E+03 0.246E+02 -.461E+02 -.316E+03 0.158E+02 0.286E+02 0.184E+02 0.107E-03 -.200E-03 -.288E-04
-.217E+03 0.474E+02 -.828E+02 0.222E+03 -.460E+02 0.975E+02 -.499E+01 -.142E+01 -.147E+02 -.980E-04 -.460E-03 -.593E-04
-.899E+02 -.121E+03 0.252E+03 0.794E+02 0.887E+02 -.258E+03 0.105E+02 0.328E+02 0.560E+01 0.188E-04 -.261E-03 -.631E-04
-.313E+03 -.174E+03 -.278E+02 0.339E+03 0.160E+03 0.451E+01 -.263E+02 0.139E+02 0.233E+02 -.907E-04 -.260E-03 -.278E-04
0.402E+01 0.519E+02 -.942E+01 -.430E+01 -.533E+02 0.102E+02 0.263E+00 0.138E+01 -.793E+00 0.425E-03 -.383E-04 -.419E-03
0.102E+03 0.417E+02 -.205E+03 -.101E+03 -.569E+02 0.209E+03 -.107E+01 0.153E+02 -.320E+01 0.420E-04 0.307E-03 0.308E-04
0.323E+02 -.124E+03 0.817E+02 -.475E+02 0.125E+03 -.881E+02 0.153E+02 -.111E+01 0.629E+01 0.275E-03 0.128E-03 -.141E-03
-.478E+02 0.133E+03 0.138E+00 0.467E+02 -.134E+03 0.364E+00 0.109E+01 0.715E+00 -.444E+00 0.157E-03 -.169E-03 -.331E-04
-.737E+02 0.811E+02 -.213E+03 0.606E+02 -.864E+02 0.219E+03 0.131E+02 0.526E+01 -.562E+01 -.300E-04 -.653E-04 -.319E-03
-.759E+02 0.186E+03 0.102E+03 0.620E+02 -.187E+03 -.108E+03 0.139E+02 0.130E+01 0.605E+01 -.346E-04 0.271E-03 0.176E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.354E-04 0.488E-05 0.734E-05
0.979E+01 -.738E+02 -.428E+02 -.866E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.274E-04 0.426E-05 0.438E-05
0.460E+02 -.465E+02 0.776E+02 -.521E+02 0.499E+02 -.815E+02 0.614E+01 -.337E+01 0.395E+01 0.153E-04 -.148E-04 -.122E-04
0.272E+02 0.633E+02 -.495E+02 -.280E+02 -.656E+02 0.543E+02 0.719E+00 0.230E+01 -.482E+01 -.894E-05 -.298E-04 -.238E-04
-.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 0.442E-05 -.308E-04 -.258E-04
0.500E+02 0.583E+02 0.412E+02 -.539E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.243E-05 -.171E-04 -.188E-04
0.723E+02 0.143E+02 0.469E+02 -.762E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 -.156E-04 0.340E-05 -.116E-04
0.571E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.451E+01 -.180E-04 0.449E-05 0.227E-04
0.344E+01 0.677E+02 0.277E+02 -.190E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.414E-05 -.708E-05 -.107E-04
0.649E+02 -.600E+02 0.934E+02 -.695E+02 0.640E+02 -.990E+02 0.459E+01 -.399E+01 0.566E+01 -.712E-05 -.881E-05 -.172E-04
0.114E+03 0.154E+00 -.450E+02 -.121E+03 -.202E+01 0.484E+02 0.737E+01 0.185E+01 -.337E+01 -.680E-06 -.413E-05 0.199E-04
-.104E+02 -.346E+02 0.494E+02 0.114E+02 0.354E+02 -.523E+02 -.103E+01 -.873E+00 0.287E+01 0.450E-04 0.340E-04 -.512E-04
0.980E+01 -.630E+02 -.275E+02 -.985E+01 0.655E+02 0.294E+02 0.609E-01 -.245E+01 -.190E+01 0.278E-04 0.756E-04 -.166E-04
-.945E+01 0.407E+02 -.903E+01 0.110E+02 -.427E+02 0.106E+02 -.151E+01 0.207E+01 -.162E+01 0.114E-03 -.292E-04 -.124E-04
-.474E+01 0.234E+02 0.581E+02 0.487E+01 -.243E+02 -.613E+02 -.191E+00 0.706E+00 0.303E+01 0.763E-04 -.745E-05 -.221E-04
0.273E+02 0.603E+02 -.183E+01 -.293E+02 -.624E+02 0.573E+00 0.194E+01 0.205E+01 0.126E+01 0.784E-05 -.112E-03 -.825E-04
-.149E+02 0.444E+02 -.327E+02 0.174E+02 -.459E+02 0.340E+02 -.248E+01 0.146E+01 -.123E+01 0.135E-03 -.831E-04 -.257E-04
0.870E+02 -.192E+02 -.264E+02 -.938E+02 0.214E+02 0.253E+02 0.674E+01 -.225E+01 0.114E+01 -.376E-03 0.150E-03 -.432E-04
-.177E+02 -.433E+02 -.793E+02 0.211E+02 0.475E+02 0.840E+02 -.339E+01 -.422E+01 -.473E+01 0.199E-03 0.264E-03 0.272E-03
-.398E+02 -.370E+02 0.682E+02 0.449E+02 0.389E+02 -.727E+02 -.520E+01 -.202E+01 0.440E+01 0.382E-04 -.335E-05 -.112E-04
0.648E+01 -.550E+02 -.595E+02 -.556E+01 0.582E+02 0.659E+02 -.115E+01 -.320E+01 -.638E+01 0.612E-04 0.262E-05 -.166E-04
-.217E+02 -.110E+02 -.862E+02 0.211E+02 0.111E+02 0.914E+02 0.596E+00 -.876E-01 -.523E+01 -.986E-05 -.161E-04 0.763E-06
-.953E+02 0.159E+02 -.776E+01 0.100E+03 -.177E+02 0.692E+01 -.492E+01 0.184E+01 0.851E+00 -.238E-04 -.241E-04 -.110E-04
-.381E+02 -.630E+02 0.757E+02 0.411E+02 0.698E+02 -.786E+02 -.303E+01 -.681E+01 0.292E+01 0.246E-04 0.695E-05 -.268E-04
0.126E+02 -.535E+01 -.839E+02 -.127E+02 0.439E+01 0.893E+02 0.211E+00 0.107E+01 -.531E+01 0.272E-04 -.278E-04 0.981E-05
0.329E+02 0.258E+02 0.116E+01 -.360E+02 -.299E+02 -.351E+01 0.305E+01 0.394E+01 0.238E+01 0.389E-04 -.366E-04 -.113E-04
0.387E+02 -.683E+02 -.107E+02 -.409E+02 0.730E+02 0.979E+01 0.228E+01 -.471E+01 0.940E+00 0.201E-04 -.180E-04 -.106E-05
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.162E+02 0.172E+00 -.493E+01 0.213E+01 0.537E-05 -.463E-04 0.219E-04
0.357E+01 -.361E+02 -.736E+02 -.333E+01 0.367E+02 0.789E+02 -.227E+00 -.559E+00 -.532E+01 0.540E-05 -.256E-04 0.213E-04
0.614E+02 -.161E+02 -.336E+00 -.661E+02 0.138E+02 -.766E+00 0.475E+01 0.232E+01 0.110E+01 0.265E-04 -.221E-04 0.152E-04
-.360E+02 -.894E+02 0.870E+02 0.380E+02 0.957E+02 -.920E+02 -.202E+01 -.628E+01 0.504E+01 0.430E-05 -.328E-04 -.289E-04
-.381E+02 -.906E+02 -.711E+02 0.384E+02 0.966E+02 0.767E+02 -.352E+00 -.605E+01 -.568E+01 -.121E-04 -.562E-04 -.653E-05
-.480E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.547E+02 -.721E+00 0.154E+00 0.298E+01 -.359E-04 -.480E-04 0.370E-04
-.727E+02 0.259E+02 -.192E+02 0.752E+02 -.267E+02 0.210E+02 -.244E+01 0.837E+00 -.171E+01 -.684E-04 -.367E-04 -.235E-04
0.361E+02 0.459E+02 0.593E+00 -.388E+02 -.473E+02 0.395E+00 0.263E+01 0.133E+01 -.985E+00 0.981E-04 0.286E-04 0.878E-06
0.553E+01 0.256E+01 0.537E+02 -.607E+01 -.761E+00 -.562E+02 0.545E+00 -.179E+01 0.249E+01 0.589E-04 -.340E-04 0.719E-04
0.338E+02 -.128E+01 -.302E+02 -.361E+02 0.327E+01 0.304E+02 0.231E+01 -.201E+01 -.207E+00 0.107E-03 -.360E-04 -.368E-04
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.614E+02 0.260E+02 0.109E+01 0.286E+01 -.396E+00 0.792E-04 0.514E-04 -.705E-04
-.297E+02 -.576E+02 -.563E+02 0.310E+02 0.646E+02 0.581E+02 -.131E+01 -.689E+01 -.172E+01 -.199E-04 -.108E-03 -.717E-04
-.769E+02 0.577E+02 -.457E+02 0.827E+02 -.619E+02 0.472E+02 -.568E+01 0.416E+01 -.153E+01 -.844E-04 0.558E-04 -.877E-04
-.711E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.515E+01 -.155E+01 0.476E+01 -.106E-03 0.185E-04 0.131E-03
-.359E+02 0.837E+02 -.329E+02 0.378E+02 -.891E+02 0.372E+02 -.194E+01 0.538E+01 -.432E+01 -.454E-04 0.169E-03 -.575E-04
-----------------------------------------------------------------------------------------------
0.375E+02 -.572E+02 -.318E+02 0.163E-12 0.256E-12 0.689E-12 -.375E+02 0.572E+02 0.318E+02 0.218E-02 -.220E-02 -.252E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46780 10.53587 4.90194 0.005729 -0.003687 0.000590
8.02737 7.93259 4.17069 0.000237 -0.007733 0.006223
4.12012 9.11065 3.42122 0.004696 0.001192 -0.003893
19.34716 12.78398 7.28642 0.111688 0.041514 0.008851
16.49588 11.64318 7.35082 -0.049027 -0.058538 0.034336
17.84003 15.52295 7.28504 -0.004445 -0.003198 -0.003922
8.08592 9.79634 4.27615 -0.003197 -0.006897 -0.016871
5.06713 10.70428 3.68717 0.002001 0.006452 0.005851
10.82963 10.78158 5.41604 -0.029668 0.005504 -0.011675
13.47908 9.47681 5.40792 0.022610 0.051855 -0.042354
11.25827 8.43740 7.28691 -0.018678 -0.034971 -0.009080
18.17666 11.50951 6.57667 0.046855 0.034128 0.070135
19.26776 14.51365 6.61358 0.013453 0.033508 -0.007055
19.06334 8.45028 6.51525 -0.000476 -0.022177 -0.022958
17.11819 6.42221 5.45928 -0.032047 0.001077 -0.021667
16.96027 7.34168 8.38351 0.012890 -0.009695 -0.001444
8.46256 10.45548 2.80761 0.005510 -0.010525 -0.012652
9.28546 10.20374 5.33840 -0.037935 0.007830 0.004066
5.80267 11.22442 2.27451 -0.002477 0.001484 0.003998
4.00645 11.92515 4.09288 -0.001011 0.007836 0.001009
18.07429 11.67222 4.93084 -0.023820 0.013730 0.055358
18.74809 10.00861 6.93223 0.052711 -0.017114 -0.004425
19.14198 14.29671 4.95626 0.010943 -0.001564 -0.002560
20.69402 15.34187 6.84986 0.018172 0.027217 -0.000457
11.86271 9.51923 6.04431 -0.020432 -0.030988 -0.033721
10.38520 9.19339 8.56562 -0.018607 0.008329 0.021327
14.07769 11.09585 5.45538 0.083371 0.155380 -0.117972
17.70319 7.40689 6.78556 -0.002284 0.027778 0.058216
18.02100 7.71688 9.68277 -0.025682 -0.008063 0.012568
18.16564 5.16760 4.89664 0.010190 0.000999 -0.000576
6.11965 9.96356 5.77909 -0.001747 0.002297 0.001117
6.70368 11.55245 5.26450 -0.003251 -0.000423 -0.005568
7.69814 10.86027 2.34662 -0.003776 -0.000252 -0.002512
7.87230 7.47204 5.15764 -0.002461 -0.005140 0.011016
8.97855 7.55099 3.76945 0.002158 0.000582 -0.000804
7.22381 7.59070 3.50052 -0.000292 0.003681 -0.001109
3.32475 9.23552 2.67049 -0.001279 -0.001311 -0.000743
3.65436 8.75664 4.35457 -0.001016 0.003144 -0.004087
4.79264 8.31476 3.06735 -0.006051 -0.008111 -0.002835
5.24671 11.68420 1.62590 -0.005464 0.004934 -0.004272
3.15462 11.67987 4.48365 -0.009039 -0.013768 0.007169
11.32051 11.17980 4.06961 -0.002344 0.000930 -0.022673
10.79626 11.95641 6.33232 0.002896 0.019341 0.018738
14.22517 8.45474 6.21130 0.001677 0.028645 -0.025109
13.56761 9.13196 3.96465 -0.062487 -0.142573 -0.108706
10.31708 7.45543 6.67917 -0.020156 -0.026377 0.007400
12.44483 7.75317 7.87075 0.008958 -0.003387 0.009453
9.43739 9.52384 8.39928 -0.003614 -0.001051 0.001579
10.86582 9.80228 9.22381 -0.002237 0.010175 0.012567
14.83527 11.37610 4.82884 -0.133384 -0.113217 -0.089316
14.24725 11.53375 6.35722 -0.233001 0.038359 0.029337
19.21426 12.81097 8.38151 0.017207 -0.001775 -0.004812
20.36618 12.40850 7.10073 0.126074 0.036175 0.010251
18.45217 12.51453 4.59800 -0.024152 -0.010636 0.003374
16.46769 11.43797 8.42783 0.160102 0.103649 0.118141
15.88686 10.86782 6.87537 -0.037512 -0.096245 0.023887
16.02483 12.61892 7.15263 0.035191 -0.008953 0.060050
17.81674 16.53165 6.84410 0.004943 -0.004989 0.000735
17.90135 15.63349 8.37945 0.005152 0.000239 -0.008524
16.87744 15.04073 7.05787 -0.004961 -0.000136 0.000246
19.37930 15.04629 4.38751 0.000505 -0.005038 -0.001590
20.70599 16.04260 7.51913 -0.003039 0.003144 -0.000912
19.40846 8.35149 5.06310 0.001136 -0.000801 0.008961
20.23863 8.04605 7.33699 0.018331 -0.011839 0.010312
15.86452 5.78508 5.95230 -0.005923 -0.010006 0.002733
16.87147 7.28062 4.26757 0.000313 0.006080 -0.015482
15.84531 8.33117 8.48343 0.020699 -0.020588 -0.002391
16.44630 5.95168 8.56131 0.003248 0.013742 -0.009827
18.21488 8.68666 9.91323 -0.000498 0.049916 0.007976
18.82897 7.13561 9.88595 0.032995 -0.034027 0.004569
18.90499 5.39170 4.23421 -0.008362 -0.012451 0.007376
18.45204 4.41304 5.51668 0.003191 -0.002603 -0.014962
-----------------------------------------------------------------------------------
total drift: -0.010174 -0.037333 -0.018679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3354181976 eV
energy without entropy= -383.3857811607 energy(sigma->0) = -383.35220585
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 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 1.499 0.013 2.185
5 0.675 1.516 0.017 2.208
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.907
10 0.680 0.990 0.240 1.910
11 0.680 0.984 0.237 1.900
12 0.667 0.969 0.341 1.976
13 0.672 0.960 0.319 1.951
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.237 1.898
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.198 0.006 3.178
26 0.963 2.236 0.014 3.213
27 0.970 2.230 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.243 0.014 3.218
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 0.152 0.001 0.000 0.153
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 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.165
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 0.153 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 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.81 3.04 91.97
total amount of memory used by VASP MPI-rank0 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 719.561
User time (sec): 641.070
System time (sec): 78.491
Elapsed time (sec): 720.605
Maximum memory used (kb): 1305588.
Average memory used (kb): N/A
Minor page faults: 411738
Major page faults: 0
Voluntary context switches: 13990