iterations/neb0_image01_iter73_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 13:46:16
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.263- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.50 44 1.50 27 1.73 25 1.75
11 0.362 0.424 0.464- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.253- 41 0.96 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.766 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.75 9 1.75 11 1.76
26 0.333 0.462 0.549- 49 1.02 48 1.02 11 1.72
27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.73 16 1.75 15 1.76
29 0.614 0.384 0.667- 69 1.01 70 1.02 16 1.73
30 0.618 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.11
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.96
42 0.365 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.50
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.48
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.01
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.01
70 0.641 0.355 0.681- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 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)
0.202788730 0.529150740 0.305245380
0.254312500 0.398487660 0.256941300
0.124106740 0.458043820 0.206961910
0.657732270 0.637251580 0.507113030
0.561065550 0.578840390 0.508706820
0.607668090 0.774108830 0.506381240
0.256445310 0.491649600 0.263397510
0.155968900 0.537588730 0.224662600
0.348028100 0.541431710 0.339757890
0.437256120 0.476786200 0.340941260
0.362349140 0.424088860 0.464444600
0.618255420 0.573011000 0.459775300
0.655369230 0.723770110 0.461776800
0.648627060 0.420410820 0.456043150
0.583527370 0.319233980 0.385252570
0.578429500 0.364228180 0.579769110
0.268901260 0.524193250 0.165109510
0.296615320 0.511986130 0.333908210
0.180105620 0.563403680 0.129977440
0.120556320 0.598601350 0.252607610
0.615895690 0.581020250 0.350085860
0.638292440 0.498357390 0.484319100
0.651838150 0.712397000 0.351422970
0.702699390 0.765718660 0.477642450
0.382830650 0.478589890 0.381972470
0.333030540 0.461761850 0.549492000
0.459637780 0.556376520 0.347015190
0.603217100 0.368424040 0.474024540
0.613578630 0.383512820 0.667344800
0.618242560 0.256372360 0.347606720
0.191017060 0.500865170 0.363916550
0.210594740 0.580151910 0.328957480
0.243510610 0.545108290 0.134888080
0.249075230 0.375638210 0.322758520
0.285986360 0.379353530 0.230262040
0.227528170 0.381623780 0.212243250
0.097620700 0.464543160 0.156812660
0.108462620 0.440566290 0.269222550
0.146354340 0.417959130 0.183430450
0.161613950 0.586803860 0.087234110
0.092266570 0.585942390 0.277869760
0.364659060 0.561665010 0.250106390
0.346512740 0.600164080 0.401020240
0.461072170 0.423928910 0.393185980
0.439198970 0.459613880 0.243893830
0.331049490 0.375212170 0.423582600
0.401773470 0.390008760 0.503410190
0.301309960 0.477893760 0.538162810
0.348703590 0.492524820 0.593274170
0.482227960 0.571308330 0.300898490
0.465391150 0.578728480 0.407359370
0.653866490 0.638808620 0.580240040
0.691789350 0.618517550 0.494268610
0.628354370 0.623187010 0.327879490
0.561014980 0.569267630 0.580964310
0.539134340 0.541633390 0.477038690
0.546469030 0.628632480 0.497292430
0.606822980 0.824634340 0.477154160
0.609993950 0.779521790 0.579388460
0.575520810 0.749938580 0.491665190
0.659575450 0.749938220 0.313398210
0.703077520 0.800270380 0.523179110
0.660197670 0.415473710 0.359419670
0.687700490 0.399795260 0.510934540
0.541688470 0.287582490 0.418130610
0.575412720 0.362223120 0.305522070
0.540894720 0.412952100 0.586634100
0.561810670 0.294502380 0.591667620
0.620010910 0.432053610 0.681596090
0.640626700 0.354636350 0.680516780
0.642807100 0.267238030 0.302632190
0.627608770 0.218094720 0.388096980
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)
0.20278873 0.52915074 0.30524538
0.25431250 0.39848766 0.25694130
0.12410674 0.45804382 0.20696191
0.65773227 0.63725158 0.50711303
0.56106555 0.57884039 0.50870682
0.60766809 0.77410883 0.50638124
0.25644531 0.49164960 0.26339751
0.15596890 0.53758873 0.22466260
0.34802810 0.54143171 0.33975789
0.43725612 0.47678620 0.34094126
0.36234914 0.42408886 0.46444460
0.61825542 0.57301100 0.45977530
0.65536923 0.72377011 0.46177680
0.64862706 0.42041082 0.45604315
0.58352737 0.31923398 0.38525257
0.57842950 0.36422818 0.57976911
0.26890126 0.52419325 0.16510951
0.29661532 0.51198613 0.33390821
0.18010562 0.56340368 0.12997744
0.12055632 0.59860135 0.25260761
0.61589569 0.58102025 0.35008586
0.63829244 0.49835739 0.48431910
0.65183815 0.71239700 0.35142297
0.70269939 0.76571866 0.47764245
0.38283065 0.47858989 0.38197247
0.33303054 0.46176185 0.54949200
0.45963778 0.55637652 0.34701519
0.60321710 0.36842404 0.47402454
0.61357863 0.38351282 0.66734480
0.61824256 0.25637236 0.34760672
0.19101706 0.50086517 0.36391655
0.21059474 0.58015191 0.32895748
0.24351061 0.54510829 0.13488808
0.24907523 0.37563821 0.32275852
0.28598636 0.37935353 0.23026204
0.22752817 0.38162378 0.21224325
0.09762070 0.46454316 0.15681266
0.10846262 0.44056629 0.26922255
0.14635434 0.41795913 0.18343045
0.16161395 0.58680386 0.08723411
0.09226657 0.58594239 0.27786976
0.36465906 0.56166501 0.25010639
0.34651274 0.60016408 0.40102024
0.46107217 0.42392891 0.39318598
0.43919897 0.45961388 0.24389383
0.33104949 0.37521217 0.42358260
0.40177347 0.39000876 0.50341019
0.30130996 0.47789376 0.53816281
0.34870359 0.49252482 0.59327417
0.48222796 0.57130833 0.30089849
0.46539115 0.57872848 0.40735937
0.65386649 0.63880862 0.58024004
0.69178935 0.61851755 0.49426861
0.62835437 0.62318701 0.32787949
0.56101498 0.56926763 0.58096431
0.53913434 0.54163339 0.47703869
0.54646903 0.62863248 0.49729243
0.60682298 0.82463434 0.47715416
0.60999395 0.77952179 0.57938846
0.57552081 0.74993858 0.49166519
0.65957545 0.74993822 0.31339821
0.70307752 0.80027038 0.52317911
0.66019767 0.41547371 0.35941967
0.68770049 0.39979526 0.51093454
0.54168847 0.28758249 0.41813061
0.57541272 0.36222312 0.30552207
0.54089472 0.41295210 0.58663410
0.56181067 0.29450238 0.59166762
0.62001091 0.43205361 0.68159609
0.64062670 0.35463635 0.68051678
0.64280710 0.26723803 0.30263219
0.62760877 0.21809472 0.38809698
position of ions in cartesian coordinates (Angst):
6.08366190 10.58301480 4.57868070
7.62937500 7.96975320 3.85411950
3.72320220 9.16087640 3.10442865
19.73196810 12.74503160 7.60669545
16.83196650 11.57680780 7.63060230
18.23004270 15.48217660 7.59571860
7.69335930 9.83299200 3.95096265
4.67906700 10.75177460 3.36993900
10.44084300 10.82863420 5.09636835
13.11768360 9.53572400 5.11411890
10.87047420 8.48177720 6.96666900
18.54766260 11.46022000 6.89662950
19.66107690 14.47540220 6.92665200
19.45881180 8.40821640 6.84064725
17.50582110 6.38467960 5.77878855
17.35288500 7.28456360 8.69653665
8.06703780 10.48386500 2.47664265
8.89845960 10.23972260 5.00862315
5.40316860 11.26807360 1.94966160
3.61668960 11.97202700 3.78911415
18.47687070 11.62040500 5.25128790
19.14877320 9.96714780 7.26478650
19.55514450 14.24794000 5.27134455
21.08098170 15.31437320 7.16463675
11.48491950 9.57179780 5.72958705
9.99091620 9.23523700 8.24238000
13.78913340 11.12753040 5.20522785
18.09651300 7.36848080 7.11036810
18.40735890 7.67025640 10.01017200
18.54727680 5.12744720 5.21410080
5.73051180 10.01730340 5.45874825
6.31784220 11.60303820 4.93436220
7.30531830 10.90216580 2.02332120
7.47225690 7.51276420 4.84137780
8.57959080 7.58707060 3.45393060
6.82584510 7.63247560 3.18364875
2.92862100 9.29086320 2.35218990
3.25387860 8.81132580 4.03833825
4.39063020 8.35918260 2.75145675
4.84841850 11.73607720 1.30851165
2.76799710 11.71884780 4.16804640
10.93977180 11.23330020 3.75159585
10.39538220 12.00328160 6.01530360
13.83216510 8.47857820 5.89778970
13.17596910 9.19227760 3.65840745
9.93148470 7.50424340 6.35373900
12.05320410 7.80017520 7.55115285
9.03929880 9.55787520 8.07244215
10.46110770 9.85049640 8.89911255
14.46683880 11.42616660 4.51347735
13.96173450 11.57456960 6.11039055
19.61599470 12.77617240 8.70360060
20.75368050 12.37035100 7.41402915
18.85063110 12.46374020 4.91819235
16.83044940 11.38535260 8.71446465
16.17403020 10.83266780 7.15558035
16.39407090 12.57264960 7.45938645
18.20468940 16.49268680 7.15731240
18.29981850 15.59043580 8.69082690
17.26562430 14.99877160 7.37497785
19.78726350 14.99876440 4.70097315
21.09232560 16.00540760 7.84768665
19.80593010 8.30947420 5.39129505
20.63101470 7.99590520 7.66401810
16.25065410 5.75164980 6.27195915
17.26238160 7.24446240 4.58283105
16.22684160 8.25904200 8.79951150
16.85432010 5.89004760 8.87501430
18.60032730 8.64107220 10.22394135
19.21880100 7.09272700 10.20775170
19.28421300 5.34476060 4.53948285
18.82826310 4.36189440 5.82145470
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 1421 (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) : 0.1447053E+04 (-0.4418984E+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 = 13789.40140181
-Hartree energ DENC = -19308.59222526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68437481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02269063
eigenvalues EBANDS = -1103.31344004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.05275414 eV
energy without entropy = 1447.03006351 energy(sigma->0) = 1447.04519060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1222983E+04 (-0.1145961E+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 = 13789.40140181
-Hartree energ DENC = -19308.59222526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68437481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03458113
eigenvalues EBANDS = -2326.30815681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.06992787 eV
energy without entropy = 224.03534674 energy(sigma->0) = 224.05840083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871460E+03 (-0.5836910E+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 = 13789.40140181
-Hartree energ DENC = -19308.59222526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68437481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03154886
eigenvalues EBANDS = -2913.45110236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.07604995 eV
energy without entropy = -363.10759881 energy(sigma->0) = -363.08656624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7041250E+02 (-0.7014041E+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 = 13789.40140181
-Hartree energ DENC = -19308.59222526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68437481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03942097
eigenvalues EBANDS = -2983.87147245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48854793 eV
energy without entropy = -433.52796890 energy(sigma->0) = -433.50168825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573955E+01 (-0.1571450E+01)
number of electron 184.0000053 magnetization
augmentation part 8.2867797 magnetization
Broyden mixing:
rms(total) = 0.42587E+01 rms(broyden)= 0.42563E+01
rms(prec ) = 0.44189E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -19308.59222526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68437481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954431
eigenvalues EBANDS = -2985.44555099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06250313 eV
energy without entropy = -435.10204744 energy(sigma->0) = -435.07568456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597187E+02 (-0.1481390E+02)
number of electron 184.0000040 magnetization
augmentation part 6.3923932 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -19737.27420594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.00199140
PAW double counting = 10114.89377612 -9969.40038437
entropy T*S EENTRO = 0.05129038
eigenvalues EBANDS = -2531.00621263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09063763 eV
energy without entropy = -389.14192801 energy(sigma->0) = -389.10773443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463934E+01 (-0.1361796E+01)
number of electron 184.0000037 magnetization
augmentation part 6.0995129 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -19879.91904720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21193999
PAW double counting = 14997.98425983 -14853.20911255
entropy T*S EENTRO = 0.03027762
eigenvalues EBANDS = -2392.36812867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62670358 eV
energy without entropy = -385.65698120 energy(sigma->0) = -385.63679612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1476504E+01 (-0.2159124E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1952811 magnetization
Broyden mixing:
rms(total) = 0.43544E+00 rms(broyden)= 0.43536E+00
rms(prec ) = 0.45514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.2664 1.0738 1.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -19952.86122580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19484659
PAW double counting = 17203.41493052 -17058.84864635
entropy T*S EENTRO = 0.04421921
eigenvalues EBANDS = -2321.73743111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15019953 eV
energy without entropy = -384.19441875 energy(sigma->0) = -384.16493927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5340766E+00 (-0.1897930E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1686524 magnetization
Broyden mixing:
rms(total) = 0.14151E+00 rms(broyden)= 0.14133E+00
rms(prec ) = 0.15982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
2.2893 1.0624 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20035.18422627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38403606
PAW double counting = 18880.86099731 -18736.60085348
entropy T*S EENTRO = 0.02308314
eigenvalues EBANDS = -2242.74226714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61612297 eV
energy without entropy = -383.63920611 energy(sigma->0) = -383.62381735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8218038E-01 (-0.2254030E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1602631 magnetization
Broyden mixing:
rms(total) = 0.10197E+00 rms(broyden)= 0.10184E+00
rms(prec ) = 0.11863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.3074 1.0873 1.0436 0.8093 0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20051.47811944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82050484
PAW double counting = 18948.67304953 -18804.38650445
entropy T*S EENTRO = 0.03993427
eigenvalues EBANDS = -2226.84591475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53394259 eV
energy without entropy = -383.57387686 energy(sigma->0) = -383.54725401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2125733E-01 (-0.2573622E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1549014 magnetization
Broyden mixing:
rms(total) = 0.11242E+00 rms(broyden)= 0.11223E+00
rms(prec ) = 0.13033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.2582 1.0548 1.0548 1.2623 0.9265 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20061.75048252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05172831
PAW double counting = 18974.17573596 -18829.86052439
entropy T*S EENTRO = 0.05144946
eigenvalues EBANDS = -2216.82369951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51268526 eV
energy without entropy = -383.56413473 energy(sigma->0) = -383.52983508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1826434E-01 (-0.3476117E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1599543 magnetization
Broyden mixing:
rms(total) = 0.11624E+00 rms(broyden)= 0.11586E+00
rms(prec ) = 0.13115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.1556 1.6841 1.0561 1.0561 0.7004 0.7004 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20072.74436689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21221143
PAW double counting = 18956.27205133 -18811.91208600
entropy T*S EENTRO = 0.05816319
eigenvalues EBANDS = -2206.02350140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49442092 eV
energy without entropy = -383.55258412 energy(sigma->0) = -383.51380866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2197711E-01 (-0.2604623E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1540288 magnetization
Broyden mixing:
rms(total) = 0.76433E-01 rms(broyden)= 0.76038E-01
rms(prec ) = 0.89685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.0493 2.0493 1.0829 1.0829 0.7809 0.7809 0.3749 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20081.99230693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38893445
PAW double counting = 18948.08850691 -18803.70651862
entropy T*S EENTRO = 0.05419554
eigenvalues EBANDS = -2196.94836257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47244382 eV
energy without entropy = -383.52663936 energy(sigma->0) = -383.49050900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1241051E-01 (-0.2112706E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1526920 magnetization
Broyden mixing:
rms(total) = 0.48959E-01 rms(broyden)= 0.48755E-01
rms(prec ) = 0.59463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
2.1619 2.1619 1.1005 1.1005 0.7620 0.6664 0.6664 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20093.71732593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58746763
PAW double counting = 18941.81106577 -18797.40108059
entropy T*S EENTRO = 0.04871899
eigenvalues EBANDS = -2185.43198657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46003331 eV
energy without entropy = -383.50875229 energy(sigma->0) = -383.47627297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7348919E-03 (-0.9399040E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1534680 magnetization
Broyden mixing:
rms(total) = 0.62416E-01 rms(broyden)= 0.62309E-01
rms(prec ) = 0.72322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
2.6451 2.6451 1.1220 1.1220 0.9451 0.8536 0.8536 0.3995 0.3361 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20099.27458351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66590811
PAW double counting = 18935.42389332 -18791.00124445
entropy T*S EENTRO = 0.05313997
eigenvalues EBANDS = -2179.97098905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46076820 eV
energy without entropy = -383.51390817 energy(sigma->0) = -383.47848152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5225691E-02 (-0.1284276E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1505245 magnetization
Broyden mixing:
rms(total) = 0.25236E-01 rms(broyden)= 0.25072E-01
rms(prec ) = 0.31429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
2.9853 2.5551 1.1374 1.1374 1.0939 0.8918 0.8918 0.5444 0.5444 0.3425
0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20117.23383771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92649981
PAW double counting = 18909.86769270 -18765.41018514
entropy T*S EENTRO = 0.05007615
eigenvalues EBANDS = -2162.29889573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45554251 eV
energy without entropy = -383.50561865 energy(sigma->0) = -383.47223456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6265317E-02 (-0.7649946E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1485524 magnetization
Broyden mixing:
rms(total) = 0.15912E-01 rms(broyden)= 0.15876E-01
rms(prec ) = 0.21191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
3.4509 2.5092 1.2234 1.2234 0.9963 0.9963 0.9585 0.6863 0.6863 0.5357
0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20124.42844795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01159410
PAW double counting = 18903.21934294 -18758.75918347
entropy T*S EENTRO = 0.04941870
eigenvalues EBANDS = -2155.19763954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46180782 eV
energy without entropy = -383.51122652 energy(sigma->0) = -383.47828072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9379433E-02 (-0.2549395E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1483302 magnetization
Broyden mixing:
rms(total) = 0.19988E-01 rms(broyden)= 0.19948E-01
rms(prec ) = 0.23603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
4.2193 2.4923 1.9627 1.1648 1.1648 0.8646 0.8646 0.9374 0.9374 0.6430
0.5119 0.3404 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20131.74465731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05981229
PAW double counting = 18886.98735006 -18742.51815924
entropy T*S EENTRO = 0.04864277
eigenvalues EBANDS = -2147.94728323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47118726 eV
energy without entropy = -383.51983002 energy(sigma->0) = -383.48740151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1252130E-01 (-0.3250384E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1477376 magnetization
Broyden mixing:
rms(total) = 0.13899E-01 rms(broyden)= 0.13811E-01
rms(prec ) = 0.15603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
4.5723 2.4682 2.0301 1.2951 1.0746 1.0746 0.9338 0.9338 0.7542 0.7542
0.5370 0.5370 0.3405 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20139.99709367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10732559
PAW double counting = 18877.39894568 -18732.92787512
entropy T*S EENTRO = 0.04999535
eigenvalues EBANDS = -2139.75811378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48370856 eV
energy without entropy = -383.53370391 energy(sigma->0) = -383.50037367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4016295E-02 (-0.1129687E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1481559 magnetization
Broyden mixing:
rms(total) = 0.11692E-01 rms(broyden)= 0.11687E-01
rms(prec ) = 0.13062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
4.7399 2.3830 2.3830 1.0063 1.0063 1.1620 1.1620 1.0796 0.7279 0.7279
0.6740 0.6740 0.5019 0.3404 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20141.55373177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11293858
PAW double counting = 18877.43721460 -18732.96574707
entropy T*S EENTRO = 0.04980425
eigenvalues EBANDS = -2138.21131084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48772485 eV
energy without entropy = -383.53752910 energy(sigma->0) = -383.50432627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4732826E-02 (-0.3085461E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1477516 magnetization
Broyden mixing:
rms(total) = 0.88013E-02 rms(broyden)= 0.88001E-02
rms(prec ) = 0.99463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
5.7862 2.7429 2.4654 1.2679 1.2055 1.2055 1.0370 1.0370 0.8257 0.8257
0.7687 0.7687 0.6083 0.5137 0.3405 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20142.79321018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11512821
PAW double counting = 18882.74592645 -18738.27599208
entropy T*S EENTRO = 0.04963227
eigenvalues EBANDS = -2136.97704976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49245768 eV
energy without entropy = -383.54208995 energy(sigma->0) = -383.50900177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6322761E-02 (-0.3418144E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1478214 magnetization
Broyden mixing:
rms(total) = 0.35872E-02 rms(broyden)= 0.35507E-02
rms(prec ) = 0.43041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
6.3566 2.9648 2.3072 1.5512 1.2623 1.2623 1.1025 1.1025 0.8256 0.8256
0.8671 0.7438 0.7438 0.6533 0.5096 0.3405 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20144.76036028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11216558
PAW double counting = 18885.53717837 -18741.06621960
entropy T*S EENTRO = 0.04960021
eigenvalues EBANDS = -2135.01425212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49878044 eV
energy without entropy = -383.54838065 energy(sigma->0) = -383.51531384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4042632E-02 (-0.2862505E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1479771 magnetization
Broyden mixing:
rms(total) = 0.38346E-02 rms(broyden)= 0.38175E-02
rms(prec ) = 0.43041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
6.9614 3.0986 2.2452 1.9764 1.2817 1.2817 1.0915 1.0915 0.8566 0.8566
0.7826 0.7826 0.7263 0.7263 0.6782 0.5084 0.3405 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20145.46578297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10654583
PAW double counting = 18886.60503815 -18742.13308743
entropy T*S EENTRO = 0.04970515
eigenvalues EBANDS = -2134.30834921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50282307 eV
energy without entropy = -383.55252822 energy(sigma->0) = -383.51939145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2331572E-02 (-0.8338331E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1477764 magnetization
Broyden mixing:
rms(total) = 0.20991E-02 rms(broyden)= 0.20975E-02
rms(prec ) = 0.23806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
7.0620 3.1551 2.3636 1.7234 1.7234 1.1420 1.0222 1.0222 0.8989 0.8989
0.9198 0.7426 0.7426 0.7390 0.7390 0.6411 0.3405 0.3405 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20145.81861979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10484074
PAW double counting = 18888.21596574 -18743.74412787
entropy T*S EENTRO = 0.04958509
eigenvalues EBANDS = -2133.95590595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50515464 eV
energy without entropy = -383.55473973 energy(sigma->0) = -383.52168301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8491046E-03 (-0.2701353E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1477378 magnetization
Broyden mixing:
rms(total) = 0.16378E-02 rms(broyden)= 0.16373E-02
rms(prec ) = 0.19370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
7.6796 3.9188 2.4028 2.4028 1.4870 1.2659 1.2659 1.1083 1.1083 0.8880
0.8880 0.8271 0.8271 0.7317 0.7317 0.7712 0.6736 0.3405 0.3405 0.5089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20145.90836168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10395862
PAW double counting = 18888.12368772 -18743.65191856
entropy T*S EENTRO = 0.04961377
eigenvalues EBANDS = -2133.86609101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50600375 eV
energy without entropy = -383.55561751 energy(sigma->0) = -383.52254167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2071403E-02 (-0.1304150E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1477202 magnetization
Broyden mixing:
rms(total) = 0.14458E-02 rms(broyden)= 0.14456E-02
rms(prec ) = 0.16225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
8.0324 4.3429 2.4921 2.4921 1.5343 1.5343 1.1780 1.1149 1.1149 0.8940
0.8940 0.8507 0.8507 0.3405 0.3405 0.7376 0.7376 0.7560 0.7560 0.6468
0.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20146.07629296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09936477
PAW double counting = 18888.92363225 -18744.45166524
entropy T*S EENTRO = 0.04960062
eigenvalues EBANDS = -2133.69582200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50807515 eV
energy without entropy = -383.55767577 energy(sigma->0) = -383.52460869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3340663E-03 (-0.1060676E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1476851 magnetization
Broyden mixing:
rms(total) = 0.76023E-03 rms(broyden)= 0.75646E-03
rms(prec ) = 0.86483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
8.2399 4.5368 2.5585 2.5585 1.7711 1.7711 1.1398 1.1398 0.9879 0.9879
0.8474 0.8474 1.0093 0.7635 0.7635 0.7775 0.7775 0.8157 0.3405 0.3405
0.6621 0.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20146.10818404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09875504
PAW double counting = 18888.80819787 -18744.33616793
entropy T*S EENTRO = 0.04954254
eigenvalues EBANDS = -2133.66366011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50840922 eV
energy without entropy = -383.55795176 energy(sigma->0) = -383.52492340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3063595E-03 (-0.1383871E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1477015 magnetization
Broyden mixing:
rms(total) = 0.70581E-03 rms(broyden)= 0.70325E-03
rms(prec ) = 0.79439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
8.3175 5.1030 2.5672 2.5672 1.9939 1.9939 1.2000 1.1258 1.1258 0.8587
0.8587 0.9129 0.9129 0.8707 0.8707 0.8630 0.8630 0.7750 0.7750 0.3405
0.3405 0.6603 0.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20146.10695715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09773163
PAW double counting = 18888.19530285 -18743.72319743
entropy T*S EENTRO = 0.04952812
eigenvalues EBANDS = -2133.66423101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50871558 eV
energy without entropy = -383.55824370 energy(sigma->0) = -383.52522495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1688443E-03 (-0.4632492E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1476864 magnetization
Broyden mixing:
rms(total) = 0.39048E-03 rms(broyden)= 0.38967E-03
rms(prec ) = 0.43675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
8.4557 5.5189 2.7299 2.7299 2.0338 2.0338 1.3356 1.3356 1.0064 1.0064
1.0334 1.0334 0.8449 0.8449 0.3405 0.3405 0.8330 0.8330 0.7833 0.7833
0.8167 0.8167 0.5090 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20146.12148927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09793842
PAW double counting = 18888.38261147 -18743.91068066
entropy T*S EENTRO = 0.04955726
eigenvalues EBANDS = -2133.64992904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50888442 eV
energy without entropy = -383.55844168 energy(sigma->0) = -383.52540351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9160632E-04 (-0.3062451E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1476768 magnetization
Broyden mixing:
rms(total) = 0.30213E-03 rms(broyden)= 0.30180E-03
rms(prec ) = 0.33312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6306
8.4812 5.8825 3.0766 2.4635 2.0228 2.0228 1.6577 1.4388 1.1303 1.1303
0.3405 0.3405 1.1029 0.8485 0.8485 0.8999 0.8999 0.7699 0.7699 0.8602
0.8602 0.8743 0.8743 0.5090 0.6592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20146.13085490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09783259
PAW double counting = 18888.26967883 -18743.79779632
entropy T*S EENTRO = 0.04956370
eigenvalues EBANDS = -2133.64050735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50897603 eV
energy without entropy = -383.55853973 energy(sigma->0) = -383.52549726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4385363E-04 (-0.1535796E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1476789 magnetization
Broyden mixing:
rms(total) = 0.15290E-03 rms(broyden)= 0.15203E-03
rms(prec ) = 0.17437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6756
8.5344 6.1931 3.3899 2.2475 2.2475 2.4410 2.3299 1.2848 1.2848 1.1772
1.1772 0.3405 0.3405 0.8473 0.8473 0.9537 0.9537 0.7781 0.7781 0.8492
0.8492 0.8784 0.8784 0.5090 0.7968 0.6590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20146.14077926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09793845
PAW double counting = 18888.27898100 -18743.80711639
entropy T*S EENTRO = 0.04957193
eigenvalues EBANDS = -2133.63072302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50901988 eV
energy without entropy = -383.55859181 energy(sigma->0) = -383.52554386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3438522E-04 (-0.1434666E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1476809 magnetization
Broyden mixing:
rms(total) = 0.12473E-03 rms(broyden)= 0.12427E-03
rms(prec ) = 0.13648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
8.6957 6.4239 3.9792 2.5270 2.5270 2.1011 2.1011 1.1844 1.1844 1.2701
1.2701 0.3405 0.3405 0.8489 0.8489 0.8996 0.8996 0.5090 0.7736 0.7736
1.0614 0.8900 0.8900 0.9371 0.9371 0.8603 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20146.15504678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09804313
PAW double counting = 18888.16882425 -18743.69696720
entropy T*S EENTRO = 0.04956331
eigenvalues EBANDS = -2133.61657839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50905427 eV
energy without entropy = -383.55861758 energy(sigma->0) = -383.52557537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8611221E-05 (-0.5239989E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1476809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.40140181
-Hartree energ DENC = -20146.15954304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09808891
PAW double counting = 18888.11256888 -18743.64070971
entropy T*S EENTRO = 0.04956370
eigenvalues EBANDS = -2133.61213903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50906288 eV
energy without entropy = -383.55862658 energy(sigma->0) = -383.52558411
--------------------------------------------------------------------------------------------------------
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 -57.6066 2 -57.4332 3 -57.9753 4 -57.6463 5 -57.5712
6 -58.0259 7 -93.0796 8 -93.5371 9 -93.0787 10 -92.8029
11 -92.7753 12 -93.1812 13 -93.5689 14 -93.1319 15 -92.8444
16 -92.8027 17 -79.3821 18 -79.7157 19 -80.4405 20 -80.2363
21 -79.5014 22 -79.7922 23 -80.5046 24 -80.2908 25 -71.9813
26 -72.2385 27 -72.2657 28 -71.9496 29 -72.1569 30 -72.3426
31 -41.7206 32 -41.6272 33 -43.4307 34 -41.2422 35 -41.1968
36 -41.3007 37 -41.7615 38 -41.7974 39 -41.7317 40 -44.7851
41 -44.7516 42 -39.7834 43 -39.7535 44 -39.7038 45 -39.7567
46 -39.7504 47 -39.8375 48 -42.9187 49 -42.9752 50 -42.9743
51 -42.9088 52 -41.7595 53 -41.6697 54 -43.5392 55 -41.3700
56 -41.3090 57 -41.4460 58 -41.8084 59 -41.8443 60 -41.7869
61 -44.8165 62 -44.7036 63 -39.9279 64 -39.8383 65 -39.8717
66 -39.8243 67 -39.7454 68 -39.8150 69 -42.9486 70 -42.9298
71 -42.9966 72 -43.0715
E-fermi : -5.1943 XC(G=0): -1.0398 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0626 2.00000
2 -25.0174 2.00000
3 -24.4996 2.00000
4 -24.4695 2.00000
5 -24.1418 2.00000
6 -24.0641 2.00000
7 -23.6318 2.00000
8 -23.5341 2.00000
9 -20.5177 2.00000
10 -20.5070 2.00000
11 -20.3350 2.00000
12 -20.3274 2.00000
13 -19.5702 2.00000
14 -19.5288 2.00000
15 -17.2850 2.00000
16 -17.2352 2.00000
17 -16.7912 2.00000
18 -16.7134 2.00000
19 -16.3899 2.00000
20 -16.2978 2.00000
21 -13.7056 2.00000
22 -13.6065 2.00000
23 -13.3652 2.00000
24 -13.2408 2.00000
25 -12.8119 2.00000
26 -12.7680 2.00000
27 -12.5572 2.00000
28 -12.5218 2.00000
29 -12.2728 2.00000
30 -12.1431 2.00000
31 -11.7026 2.00000
32 -11.6291 2.00000
33 -11.4426 2.00000
34 -11.3696 2.00000
35 -11.3282 2.00000
36 -11.3272 2.00000
37 -10.5584 2.00000
38 -10.5251 2.00000
39 -10.2406 2.00000
40 -10.1825 2.00000
41 -9.9972 2.00000
42 -9.9333 2.00000
43 -9.8444 2.00000
44 -9.7864 2.00000
45 -9.6580 2.00000
46 -9.6276 2.00000
47 -9.5660 2.00000
48 -9.4868 2.00000
49 -9.4563 2.00000
50 -9.3939 2.00000
51 -9.2656 2.00000
52 -9.1671 2.00000
53 -9.1592 2.00000
54 -9.1071 2.00000
55 -9.0840 2.00000
56 -8.9616 2.00000
57 -8.7950 2.00000
58 -8.7248 2.00000
59 -8.6552 2.00000
60 -8.6245 2.00000
61 -8.4741 2.00000
62 -8.4476 2.00000
63 -8.2289 2.00000
64 -8.2011 2.00000
65 -8.0958 2.00000
66 -8.0792 2.00000
67 -7.9294 2.00000
68 -7.9222 2.00000
69 -7.8512 2.00000
70 -7.7993 2.00000
71 -7.5488 2.00000
72 -7.4695 2.00000
73 -7.4409 2.00000
74 -7.3528 2.00000
75 -7.1975 2.00000
76 -7.1034 2.00000
77 -7.0848 2.00000
78 -7.0527 2.00000
79 -6.8721 2.00000
80 -6.8629 2.00000
81 -6.7695 2.00000
82 -6.7378 2.00000
83 -6.6990 2.00000
84 -6.5749 2.00000
85 -6.0928 2.00000
86 -6.0416 2.00000
87 -5.9682 2.00000
88 -5.9098 2.00001
89 -5.4037 2.05861
90 -5.3911 2.04672
91 -5.3565 1.98542
92 -5.3314 1.90923
93 -0.8366 -0.00000
94 -0.7620 -0.00000
95 -0.3738 -0.00000
96 -0.3498 -0.00000
97 -0.2075 -0.00000
98 -0.1119 -0.00000
99 -0.0636 -0.00000
100 -0.0405 -0.00000
101 0.1408 0.00000
102 0.2391 0.00000
103 0.2852 0.00000
104 0.3297 0.00000
105 0.3710 0.00000
106 0.4043 0.00000
107 0.5098 0.00000
108 0.5209 0.00000
109 0.5401 0.00000
110 0.5937 0.00000
111 0.6318 0.00000
112 0.6577 0.00000
113 0.6713 0.00000
114 0.6925 0.00000
115 0.7471 0.00000
116 0.7559 0.00000
117 0.7997 0.00000
118 0.8139 0.00000
119 0.8291 0.00000
120 0.8390 0.00000
121 0.9039 0.00000
122 0.9149 0.00000
123 0.9236 0.00000
124 1.0274 0.00000
125 1.0458 0.00000
126 1.0808 0.00000
127 1.0954 0.00000
128 1.1126 0.00000
129 1.1398 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
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.002 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.448 -0.003 0.005
0.003 0.004 0.001 -4.315 0.001 -0.003 8.444 -0.002
-0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.437
-0.004 -0.006 8.448 -0.003 0.005 -18.667 0.005 -0.009
-0.010 -0.013 -0.003 8.444 -0.002 0.005 -18.658 0.003
0.004 0.005 0.005 -0.002 8.437 -0.009 0.003 -18.645
total augmentation occupancy for first ion, spin component: 1
7.255 -3.075 0.102 0.199 -0.040 0.015 0.031 -0.007
-3.075 1.331 -0.078 -0.157 0.039 -0.008 -0.017 0.004
0.102 -0.078 1.590 0.000 -0.006 0.137 -0.003 0.005
0.199 -0.157 0.000 1.586 0.000 -0.003 0.131 -0.002
-0.040 0.039 -0.006 0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 5054.08608 3575.46158 5159.84107 596.93783 -450.26225 1358.97571
Hartree 7054.24469 5703.29531 7388.62358 497.14240 -377.97989 1319.56675
E(xc) -723.77324 -723.96448 -723.78937 0.28075 -0.29757 -0.11062
Local -14100.50540-11267.41705-14515.28055 -1086.14333 806.45685 -2680.93253
n-local -65.40982 -63.23939 -64.62005 0.03351 -0.23357 -1.52596
augment 10.98756 10.21963 10.06967 -0.34760 1.46873 -0.02336
Kinetic 2746.35777 2741.37275 2720.74553 -7.72855 20.64287 3.87188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2496167 -11.5089003 -11.6473633 0.1750058 -0.2048357 -0.1781494
in kB -2.0026534 -2.0488110 -2.0734602 0.0311545 -0.0364648 -0.0317141
external PRESSURE = -2.0416415 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
-----------------------------------------------------------------------------------------------
0.925E+02 -.315E+02 -.106E+03 -.913E+02 0.302E+02 0.103E+03 -.126E+01 0.141E+01 0.326E+01 -.774E-06 -.251E-04 0.822E-04
0.524E+02 0.182E+03 0.265E+02 -.521E+02 -.179E+03 -.262E+02 -.325E+00 -.297E+01 -.277E+00 0.306E-04 -.463E-04 -.337E-05
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.109E+03 -.245E+02 -.166E+01 -.256E+01 -.235E+00 0.676E-05 0.150E-04 0.196E-04
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0.878E+02 -.526E+02 -.861E+02 -.849E+02 0.521E+02 0.849E+02 -.287E+01 0.554E+00 0.122E+01 0.647E-04 -.242E-05 0.689E-04
0.570E+02 -.147E+03 -.618E+02 -.548E+02 0.145E+03 0.605E+02 -.221E+01 0.168E+01 0.132E+01 0.101E-04 -.865E-04 0.867E-04
0.780E+02 0.546E+02 -.171E+01 -.802E+02 -.564E+02 0.188E+00 0.228E+01 0.183E+01 0.151E+01 0.721E-04 -.150E-04 0.588E-04
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-.604E+02 0.933E+02 0.729E+02 0.620E+02 -.944E+02 -.738E+02 -.156E+01 0.109E+01 0.873E+00 0.260E-03 -.477E-04 -.103E-03
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-.358E+02 -.867E+02 -.558E+02 0.338E+02 0.863E+02 0.584E+02 0.199E+01 0.410E+00 -.256E+01 -.180E-04 -.147E-03 0.126E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.200E+01 0.227E+01 0.150E+01 0.502E-04 -.286E-04 -.940E-04
0.592E+02 0.947E+02 0.858E+02 -.611E+02 -.951E+02 -.875E+02 0.189E+01 0.518E+00 0.166E+01 0.235E-03 -.277E-03 -.110E-03
0.828E+02 0.108E+03 -.986E+02 -.842E+02 -.108E+03 0.100E+03 0.146E+01 0.254E+00 -.151E+01 -.979E-04 -.111E-03 -.283E-03
-.928E+02 -.615E+02 0.261E+03 0.129E+03 0.580E+02 -.272E+03 -.358E+02 0.354E+01 0.108E+02 0.101E-03 -.125E-03 -.475E-04
0.643E+02 -.550E+02 -.101E+03 -.710E+02 0.519E+02 0.119E+03 0.672E+01 0.307E+01 -.173E+02 -.149E-03 -.486E-04 0.163E-03
0.586E+02 -.111E+03 0.242E+03 -.249E+02 0.102E+03 -.241E+03 -.337E+02 0.911E+01 -.134E+01 -.720E-05 -.143E-03 0.354E-04
0.225E+03 -.228E+03 -.536E+02 -.209E+03 0.261E+03 0.455E+02 -.161E+02 -.334E+02 0.798E+01 0.422E-04 -.186E-03 0.132E-03
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-.182E+02 0.467E+02 -.679E+01 0.181E+02 -.482E+02 0.729E+01 0.121E+00 0.159E+01 -.548E+00 -.230E-03 -.105E-03 0.157E-03
0.905E+02 0.409E+02 -.200E+03 -.894E+02 -.562E+02 0.203E+03 -.127E+01 0.152E+02 -.321E+01 -.938E-04 -.948E-04 0.233E-03
-.128E+02 -.120E+03 0.595E+02 -.818E+00 0.120E+03 -.637E+02 0.135E+02 -.697E-01 0.456E+01 0.221E-03 -.830E-04 0.118E-04
-.292E+02 0.123E+03 0.119E+01 0.282E+02 -.124E+03 -.993E+00 0.957E+00 0.495E+00 -.369E+00 0.133E-03 -.269E-03 -.235E-03
-.592E+02 0.769E+02 -.208E+03 0.456E+02 -.824E+02 0.214E+03 0.134E+02 0.535E+01 -.615E+01 0.693E-04 0.461E-06 -.273E-03
-.680E+02 0.179E+03 0.986E+02 0.544E+02 -.180E+03 -.104E+03 0.137E+02 0.879E+00 0.563E+01 -.151E-03 0.103E-03 -.114E-04
0.428E+02 0.273E+02 -.720E+02 -.444E+02 -.299E+02 0.762E+02 0.164E+01 0.266E+01 -.422E+01 -.172E-05 0.105E-04 0.191E-04
0.762E+01 -.739E+02 -.423E+02 -.648E+01 0.788E+02 0.440E+02 -.112E+01 -.485E+01 -.175E+01 -.729E-05 -.290E-04 0.244E-04
0.441E+02 -.476E+02 0.766E+02 -.502E+02 0.511E+02 -.805E+02 0.612E+01 -.348E+01 0.389E+01 0.445E-04 -.333E-04 0.423E-05
0.254E+02 0.629E+02 -.497E+02 -.262E+02 -.652E+02 0.546E+02 0.733E+00 0.229E+01 -.484E+01 0.124E-04 0.605E-07 -.161E-04
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0.484E+02 0.580E+02 0.410E+02 -.523E+02 -.598E+02 -.443E+02 0.388E+01 0.170E+01 0.329E+01 0.322E-04 -.925E-05 0.818E-05
0.707E+02 0.140E+02 0.469E+02 -.745E+02 -.134E+02 -.505E+02 0.387E+01 -.578E+00 0.366E+01 -.313E-04 0.708E-05 -.322E-04
0.556E+02 0.402E+02 -.475E+02 -.579E+02 -.420E+02 0.520E+02 0.228E+01 0.176E+01 -.450E+01 -.221E-04 -.566E-05 0.562E-04
0.216E+01 0.678E+02 0.275E+02 0.104E+01 -.717E+02 -.292E+02 -.322E+01 0.395E+01 0.174E+01 0.251E-04 -.261E-04 -.151E-04
0.635E+02 -.609E+02 0.927E+02 -.682E+02 0.651E+02 -.984E+02 0.461E+01 -.409E+01 0.565E+01 -.161E-05 -.169E-04 -.181E-04
0.113E+03 0.108E+01 -.445E+02 -.121E+03 -.314E+01 0.480E+02 0.753E+01 0.198E+01 -.336E+01 -.472E-04 -.309E-04 0.513E-04
-.141E+02 -.344E+02 0.479E+02 0.151E+02 0.353E+02 -.507E+02 -.103E+01 -.873E+00 0.285E+01 -.176E-04 0.104E-04 -.264E-04
0.661E+01 -.624E+02 -.270E+02 -.670E+01 0.648E+02 0.289E+02 0.840E-01 -.244E+01 -.190E+01 -.308E-04 -.731E-06 0.332E-04
-.167E+02 0.411E+02 -.843E+01 0.181E+02 -.432E+02 0.100E+02 -.147E+01 0.215E+01 -.158E+01 0.269E-04 -.594E-04 0.157E-04
-.880E+01 0.224E+02 0.551E+02 0.890E+01 -.231E+02 -.580E+02 -.105E+00 0.717E+00 0.297E+01 0.159E-04 -.296E-04 -.478E-04
0.245E+02 0.596E+02 -.117E+01 -.265E+02 -.617E+02 -.128E+00 0.195E+01 0.205E+01 0.128E+01 -.670E-05 -.348E-05 0.430E-04
-.188E+02 0.434E+02 -.308E+02 0.213E+02 -.449E+02 0.321E+02 -.249E+01 0.147E+01 -.124E+01 -.353E-04 -.849E-05 0.363E-04
0.850E+02 -.186E+02 -.255E+02 -.917E+02 0.207E+02 0.244E+02 0.672E+01 -.218E+01 0.115E+01 0.961E-04 -.355E-04 0.428E-04
-.191E+02 -.440E+02 -.780E+02 0.225E+02 0.483E+02 0.829E+02 -.334E+01 -.430E+01 -.476E+01 -.631E-04 -.713E-04 -.540E-04
-.450E+02 -.386E+02 0.674E+02 0.500E+02 0.409E+02 -.725E+02 -.481E+01 -.219E+01 0.504E+01 -.220E-04 -.114E-04 0.138E-04
-.518E+01 -.534E+02 -.594E+02 0.626E+01 0.565E+02 0.653E+02 -.111E+01 -.312E+01 -.620E+01 -.494E-05 -.181E-04 -.410E-04
-.197E+02 -.101E+02 -.855E+02 0.192E+02 0.102E+02 0.907E+02 0.512E+00 -.102E+00 -.524E+01 -.508E-05 -.569E-07 -.578E-05
-.926E+02 0.162E+02 -.753E+01 0.975E+02 -.180E+02 0.666E+01 -.488E+01 0.181E+01 0.871E+00 -.311E-04 -.823E-05 -.690E-05
-.352E+02 -.619E+02 0.743E+02 0.382E+02 0.687E+02 -.773E+02 -.301E+01 -.684E+01 0.293E+01 0.253E-04 0.587E-05 -.374E-04
0.164E+02 -.369E+01 -.799E+02 -.165E+02 0.273E+01 0.852E+02 0.593E-01 0.958E+00 -.529E+01 -.122E-05 0.108E-04 -.889E-05
0.463E+02 0.256E+02 0.739E+01 -.495E+02 -.293E+02 -.971E+01 0.324E+01 0.366E+01 0.232E+01 0.470E-04 0.173E-04 0.426E-04
0.425E+02 -.631E+02 -.889E+01 -.447E+02 0.679E+02 0.807E+01 0.216E+01 -.480E+01 0.818E+00 0.237E-04 -.273E-04 0.314E-04
0.117E+02 -.814E+02 0.139E+02 -.119E+02 0.863E+02 -.161E+02 0.179E+00 -.492E+01 0.212E+01 -.184E-05 0.207E-04 -.877E-06
0.450E+01 -.348E+02 -.733E+02 -.424E+01 0.354E+02 0.786E+02 -.267E+00 -.544E+00 -.530E+01 0.129E-05 -.814E-05 0.933E-04
0.626E+02 -.138E+02 -.520E+00 -.673E+02 0.115E+02 -.545E+00 0.474E+01 0.232E+01 0.107E+01 -.421E-04 -.357E-04 0.974E-05
-.343E+02 -.885E+02 0.867E+02 0.363E+02 0.947E+02 -.917E+02 -.197E+01 -.627E+01 0.503E+01 0.140E-04 0.167E-05 -.508E-04
-.365E+02 -.889E+02 -.720E+02 0.368E+02 0.947E+02 0.776E+02 -.343E+00 -.590E+01 -.573E+01 -.168E-04 0.250E-04 0.691E-04
-.454E+02 0.148E+02 0.509E+02 0.461E+02 -.150E+02 -.540E+02 -.732E+00 0.152E+00 0.299E+01 0.565E-05 -.324E-04 0.373E-05
-.701E+02 0.256E+02 -.192E+02 0.726E+02 -.264E+02 0.209E+02 -.243E+01 0.851E+00 -.171E+01 -.697E-05 -.185E-04 -.440E-04
0.384E+02 0.421E+02 -.532E+00 -.411E+02 -.435E+02 0.153E+01 0.264E+01 0.133E+01 -.982E+00 0.586E-04 -.151E-04 -.251E-04
0.805E+01 0.375E+00 0.513E+02 -.857E+01 0.138E+01 -.538E+02 0.533E+00 -.178E+01 0.248E+01 0.443E-04 -.620E-04 0.210E-04
0.396E+02 -.325E+01 -.263E+02 -.420E+02 0.524E+01 0.265E+02 0.233E+01 -.199E+01 -.220E+00 -.526E-05 -.173E-04 -.228E-04
0.190E+02 0.564E+02 -.245E+02 -.201E+02 -.593E+02 0.249E+02 0.106E+01 0.287E+01 -.399E+00 0.533E-05 -.228E-05 -.654E-04
-.269E+02 -.586E+02 -.542E+02 0.283E+02 0.657E+02 0.558E+02 -.132E+01 -.698E+01 -.162E+01 0.254E-04 0.122E-03 -.651E-05
-.750E+02 0.568E+02 -.446E+02 0.808E+02 -.610E+02 0.462E+02 -.572E+01 0.414E+01 -.149E+01 0.105E-03 -.709E-04 -.280E-04
-.688E+02 0.116E+02 0.648E+02 0.736E+02 -.102E+02 -.694E+02 -.503E+01 -.148E+01 0.475E+01 -.128E-03 -.644E-05 0.131E-03
-.339E+02 0.833E+02 -.324E+02 0.358E+02 -.888E+02 0.367E+02 -.192E+01 0.548E+01 -.425E+01 -.579E-04 0.167E-03 -.951E-04
-----------------------------------------------------------------------------------------------
0.404E+02 -.596E+02 -.324E+02 -.142E-13 0.995E-13 -.220E-12 -.404E+02 0.596E+02 0.324E+02 0.190E-03 -.278E-02 0.356E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08366 10.58301 4.57868 -0.048215 0.023084 0.016261
7.62937 7.96975 3.85412 -0.000306 0.037595 -0.001683
3.72320 9.16088 3.10443 0.016627 0.011258 0.002126
19.73197 12.74503 7.60670 -0.001893 -0.028685 -0.009545
16.83197 11.57681 7.63060 -0.000922 0.004012 0.007915
18.23004 15.48218 7.59572 -0.016590 0.012661 0.000013
7.69336 9.83299 3.95096 0.067422 0.017051 -0.015939
4.67907 10.75177 3.36994 -0.111491 0.032111 -0.019569
10.44084 10.82863 5.09637 -0.031290 -0.087987 0.025840
13.11768 9.53572 5.11412 0.005793 0.020104 -0.041833
10.87047 8.48178 6.96667 0.011993 0.089851 -0.081924
18.54766 11.46022 6.89663 0.039553 -0.033384 0.018286
19.66108 14.47540 6.92665 -0.032186 -0.010518 0.042905
19.45881 8.40822 6.84065 0.010566 0.060567 0.056680
17.50582 6.38468 5.77879 0.015370 0.079777 -0.025669
17.35288 7.28456 8.69654 0.090321 0.050812 0.266716
8.06704 10.48387 2.47664 -0.005986 -0.017834 0.017798
8.89846 10.23972 5.00862 0.059892 0.026030 -0.001359
5.40317 11.26807 1.94966 0.061979 -0.042383 0.086260
3.61669 11.97203 3.78911 0.329503 0.027130 -0.136673
18.47687 11.62041 5.25129 0.003472 0.023986 -0.007695
19.14877 9.96715 7.26479 -0.020303 0.035783 -0.020214
19.55514 14.24794 5.27134 -0.007236 0.035068 -0.050447
21.08098 15.31437 7.16464 0.039097 0.104097 0.094118
11.48492 9.57180 5.72959 -0.000834 0.058330 -0.044530
9.99092 9.23524 8.24238 -0.145534 -0.018496 -0.030872
13.78913 11.12753 5.20523 -0.128048 -0.009157 0.383582
18.09651 7.36848 7.11037 -0.010181 -0.073615 -0.175608
18.40736 7.67026 10.01017 -0.209347 -0.174965 -0.178681
18.54728 5.12745 5.21410 0.157306 0.058214 -0.168083
5.73051 10.01730 5.45875 0.014750 0.009221 -0.007432
6.31784 11.60304 4.93436 0.012459 -0.023067 -0.004953
7.30532 10.90217 2.02332 -0.003295 -0.008264 -0.008572
7.47226 7.51276 4.84138 -0.006518 -0.016139 0.029826
8.57959 7.58707 3.45393 0.019792 -0.017200 -0.009887
6.82585 7.63248 3.18365 -0.026318 -0.022925 -0.021206
2.92862 9.29086 2.35219 0.023034 -0.003614 0.022390
3.25388 8.81133 4.03834 0.004847 0.004688 -0.019796
4.39063 8.35918 2.75146 -0.021243 0.013472 0.005798
4.84842 11.73608 1.30851 -0.057401 0.042159 -0.054683
2.76800 11.71885 4.16805 -0.262920 -0.078753 0.116122
10.93977 11.23330 3.75160 -0.001039 -0.003670 0.015009
10.39538 12.00328 6.01530 -0.002295 -0.003020 -0.006917
13.83217 8.47858 5.89779 -0.002106 0.017832 -0.006529
13.17597 9.19228 3.65841 -0.001144 0.008062 0.044717
9.93148 7.50424 6.35374 -0.036966 -0.045642 -0.014233
12.05320 7.80018 7.55115 0.054203 -0.040292 0.038309
9.03930 9.55788 8.07244 0.055334 -0.028992 0.007708
10.46111 9.85050 8.89911 0.052619 0.056697 0.066377
14.46684 11.42617 4.51348 0.130815 0.058780 -0.105202
13.96173 11.57457 6.11039 -0.024935 -0.115030 -0.263713
19.61599 12.77617 8.70360 -0.002371 0.009457 0.003575
20.75368 12.37035 7.41403 -0.007645 0.001508 0.001951
18.85063 12.46374 4.91819 -0.005138 -0.020877 0.010509
16.83045 11.38535 8.71446 0.007429 0.001670 -0.008870
16.17403 10.83267 7.15558 0.007389 -0.002333 0.002956
16.39407 12.57265 7.45939 0.002305 -0.001743 0.001043
18.20469 16.49269 7.15731 -0.000375 -0.025419 0.009954
18.29982 15.59044 8.69083 -0.007095 0.003640 -0.033140
17.26562 14.99877 7.37498 0.022856 0.010506 0.001909
19.78726 14.99876 4.70097 -0.005340 -0.030368 0.015825
21.09233 16.00541 7.84769 -0.009105 -0.094689 -0.089000
19.80593 8.30947 5.39130 0.000564 -0.002394 -0.024316
20.63101 7.99591 7.66402 0.011999 -0.006946 0.004292
16.25065 5.75165 6.27196 -0.017607 -0.003019 0.013756
17.26238 7.24446 4.58283 0.010919 -0.021121 0.049573
16.22684 8.25904 8.79951 -0.017146 -0.002356 -0.007862
16.85432 5.89005 8.87501 0.002157 -0.005743 -0.006134
18.60033 8.64107 10.22394 0.038664 0.177888 0.044643
19.21880 7.09273 10.20775 0.064012 -0.037211 0.015943
19.28421 5.34476 4.53948 -0.160745 -0.045592 0.146553
18.82826 4.36189 5.82145 0.004066 -0.019663 0.015533
-----------------------------------------------------------------------------------
total drift: 0.017112 -0.027966 -0.001136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5090628769 eV
energy without entropy= -383.5586265804 energy(sigma->0) = -383.52558411
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.506 0.017 2.196
3 0.671 1.502 0.017 2.191
4 0.671 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.333 1.960
8 0.672 0.956 0.316 1.944
9 0.677 0.958 0.264 1.899
10 0.678 0.981 0.237 1.896
11 0.680 0.984 0.236 1.899
12 0.666 0.958 0.333 1.957
13 0.672 0.960 0.319 1.951
14 0.674 0.966 0.275 1.914
15 0.678 0.980 0.235 1.893
16 0.679 0.979 0.236 1.895
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.210
19 1.241 2.954 0.010 4.206
20 1.245 2.946 0.011 4.201
21 1.244 2.949 0.010 4.203
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.943 0.010 4.198
25 0.974 2.192 0.006 3.172
26 0.964 2.235 0.014 3.213
27 0.963 2.233 0.014 3.210
28 0.975 2.197 0.006 3.178
29 0.962 2.240 0.014 3.216
30 0.964 2.231 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.157 0.006 0.000 0.163
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.161 0.004 0.000 0.166
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
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 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.159 0.004 0.000 0.164
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.76 3.02 91.88
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 702.912
User time (sec): 625.237
System time (sec): 77.675
Elapsed time (sec): 704.393
Maximum memory used (kb): 1304972.
Average memory used (kb): N/A
Minor page faults: 398297
Major page faults: 0
Voluntary context switches: 13888