iterations/neb0_image04_iter57_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 09:59:01
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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.639 0.493- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.557 0.581 0.504- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.599 0.776 0.492- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.443 0.474 0.349- 44 1.48 45 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.612 0.575 0.449- 22 1.64 21 1.65 5 1.86 4 1.87
13 0.648 0.726 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.75
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.77
17 0.277 0.521 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.144- 40 0.97 8 1.68
20 0.129 0.597 0.267- 41 0.97 8 1.67
21 0.605 0.584 0.340- 54 0.98 12 1.65
22 0.632 0.500 0.471- 14 1.64 12 1.64
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.768 0.463- 62 0.97 13 1.67
25 0.390 0.476 0.395- 10 1.74 9 1.75 11 1.75
26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73
27 0.461 0.557 0.348- 51 1.01 50 1.02 10 1.73
28 0.595 0.370 0.460- 14 1.74 15 1.75 16 1.77
29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.610 0.258 0.334- 72 1.01 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.374 0.337- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.292- 20 0.97
42 0.372 0.560 0.264- 9 1.48
43 0.355 0.599 0.415- 9 1.50
44 0.469 0.426 0.404- 10 1.48
45 0.446 0.452 0.254- 10 1.50
46 0.339 0.373 0.438- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.310 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.311- 27 1.02
51 0.463 0.580 0.408- 27 1.01
52 0.647 0.641 0.566- 4 1.10
53 0.686 0.622 0.481- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.557 0.574 0.577- 5 1.10
56 0.538 0.539 0.475- 5 1.10
57 0.540 0.628 0.488- 5 1.10
58 0.599 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.299- 23 0.97
62 0.695 0.802 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.533 0.289 0.404- 15 1.50
66 0.567 0.364 0.292- 15 1.49
67 0.533 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.634 0.269 0.289- 30 1.02
72 0.619 0.219 0.374- 30 1.01
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)
0.211065110 0.527654250 0.318590590
0.262737990 0.396897480 0.271161830
0.132687910 0.456436990 0.220663700
0.651812960 0.639385680 0.493332970
0.556860740 0.580509500 0.504216530
0.599416790 0.775567340 0.492382680
0.264790260 0.490091660 0.277130970
0.164310230 0.535930730 0.238171340
0.355831330 0.540161640 0.353468590
0.443392720 0.474108820 0.349290310
0.370442090 0.422541860 0.477633930
0.612146260 0.575248580 0.448916970
0.647537640 0.725658080 0.447903440
0.640675850 0.421866530 0.442675210
0.575280510 0.321061980 0.371353360
0.570135250 0.365779040 0.566864660
0.276834390 0.520764100 0.177684860
0.304391540 0.511931050 0.347782390
0.188470980 0.562485620 0.143691170
0.128863180 0.596684840 0.266945340
0.604998900 0.583789110 0.340205110
0.631796170 0.500236500 0.470503610
0.643937000 0.713831090 0.337565650
0.694643540 0.768364680 0.463146370
0.389920060 0.476467440 0.394517880
0.341265830 0.460076500 0.563557250
0.461041490 0.556519520 0.347875450
0.594776900 0.370233880 0.459891220
0.605346160 0.385083880 0.653695520
0.609887980 0.258026210 0.333645600
0.199465910 0.499406400 0.377278820
0.219215370 0.578440620 0.342394410
0.251903470 0.543401560 0.148202280
0.257344390 0.373515520 0.336669630
0.294398870 0.377570970 0.244347010
0.235999450 0.380219670 0.226033930
0.106239660 0.463063400 0.170621580
0.117018630 0.439243720 0.282901000
0.154727410 0.416160310 0.197247000
0.169815710 0.585535980 0.101017630
0.100569970 0.583452060 0.292138060
0.372379370 0.560408190 0.264262980
0.354993440 0.598776800 0.415400820
0.469373330 0.425933450 0.403566090
0.445614690 0.452302180 0.253652080
0.339087770 0.372915970 0.438094680
0.410193460 0.388458190 0.516856410
0.309607730 0.476564310 0.552116990
0.356880800 0.491122050 0.607237590
0.488843200 0.567182600 0.311440380
0.463341780 0.579627480 0.407931000
0.646753980 0.640513960 0.566246270
0.686296010 0.622244950 0.481466700
0.618725460 0.623954990 0.314834180
0.557330240 0.574479940 0.576953800
0.537616910 0.539263150 0.475033010
0.539970830 0.628069080 0.488035160
0.598599620 0.826050010 0.463294090
0.601625770 0.781238630 0.565282650
0.567158670 0.751761910 0.477824550
0.650859090 0.751498030 0.299026450
0.694882480 0.802437550 0.509537530
0.651836410 0.416845120 0.345673720
0.679656650 0.400874990 0.497548390
0.533361720 0.288945630 0.404181400
0.566961220 0.363730240 0.291610770
0.532626770 0.414445740 0.574008770
0.553497290 0.296154090 0.578024400
0.611740090 0.433841840 0.667924450
0.632517170 0.356166370 0.667030750
0.634362010 0.268639770 0.288750750
0.618987210 0.219450890 0.373645500
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)
0.21106511 0.52765425 0.31859059
0.26273799 0.39689748 0.27116183
0.13268791 0.45643699 0.22066370
0.65181296 0.63938568 0.49333297
0.55686074 0.58050950 0.50421653
0.59941679 0.77556734 0.49238268
0.26479026 0.49009166 0.27713097
0.16431023 0.53593073 0.23817134
0.35583133 0.54016164 0.35346859
0.44339272 0.47410882 0.34929031
0.37044209 0.42254186 0.47763393
0.61214626 0.57524858 0.44891697
0.64753764 0.72565808 0.44790344
0.64067585 0.42186653 0.44267521
0.57528051 0.32106198 0.37135336
0.57013525 0.36577904 0.56686466
0.27683439 0.52076410 0.17768486
0.30439154 0.51193105 0.34778239
0.18847098 0.56248562 0.14369117
0.12886318 0.59668484 0.26694534
0.60499890 0.58378911 0.34020511
0.63179617 0.50023650 0.47050361
0.64393700 0.71383109 0.33756565
0.69464354 0.76836468 0.46314637
0.38992006 0.47646744 0.39451788
0.34126583 0.46007650 0.56355725
0.46104149 0.55651952 0.34787545
0.59477690 0.37023388 0.45989122
0.60534616 0.38508388 0.65369552
0.60988798 0.25802621 0.33364560
0.19946591 0.49940640 0.37727882
0.21921537 0.57844062 0.34239441
0.25190347 0.54340156 0.14820228
0.25734439 0.37351552 0.33666963
0.29439887 0.37757097 0.24434701
0.23599945 0.38021967 0.22603393
0.10623966 0.46306340 0.17062158
0.11701863 0.43924372 0.28290100
0.15472741 0.41616031 0.19724700
0.16981571 0.58553598 0.10101763
0.10056997 0.58345206 0.29213806
0.37237937 0.56040819 0.26426298
0.35499344 0.59877680 0.41540082
0.46937333 0.42593345 0.40356609
0.44561469 0.45230218 0.25365208
0.33908777 0.37291597 0.43809468
0.41019346 0.38845819 0.51685641
0.30960773 0.47656431 0.55211699
0.35688080 0.49112205 0.60723759
0.48884320 0.56718260 0.31144038
0.46334178 0.57962748 0.40793100
0.64675398 0.64051396 0.56624627
0.68629601 0.62224495 0.48146670
0.61872546 0.62395499 0.31483418
0.55733024 0.57447994 0.57695380
0.53761691 0.53926315 0.47503301
0.53997083 0.62806908 0.48803516
0.59859962 0.82605001 0.46329409
0.60162577 0.78123863 0.56528265
0.56715867 0.75176191 0.47782455
0.65085909 0.75149803 0.29902645
0.69488248 0.80243755 0.50953753
0.65183641 0.41684512 0.34567372
0.67965665 0.40087499 0.49754839
0.53336172 0.28894563 0.40418140
0.56696122 0.36373024 0.29161077
0.53262677 0.41444574 0.57400877
0.55349729 0.29615409 0.57802440
0.61174009 0.43384184 0.66792445
0.63251717 0.35616637 0.66703075
0.63436201 0.26863977 0.28875075
0.61898721 0.21945089 0.37364550
position of ions in cartesian coordinates (Angst):
6.33195330 10.55308500 4.77885885
7.88213970 7.93794960 4.06742745
3.98063730 9.12873980 3.30995550
19.55438880 12.78771360 7.39999455
16.70582220 11.61019000 7.56324795
17.98250370 15.51134680 7.38574020
7.94370780 9.80183320 4.15696455
4.92930690 10.71861460 3.57257010
10.67493990 10.80323280 5.30202885
13.30178160 9.48217640 5.23935465
11.11326270 8.45083720 7.16450895
18.36438780 11.50497160 6.73375455
19.42612920 14.51316160 6.71855160
19.22027550 8.43733060 6.64012815
17.25841530 6.42123960 5.57030040
17.10405750 7.31558080 8.50296990
8.30503170 10.41528200 2.66527290
9.13174620 10.23862100 5.21673585
5.65412940 11.24971240 2.15536755
3.86589540 11.93369680 4.00418010
18.14996700 11.67578220 5.10307665
18.95388510 10.00473000 7.05755415
19.31811000 14.27662180 5.06348475
20.83930620 15.36729360 6.94719555
11.69760180 9.52934880 5.91776820
10.23797490 9.20153000 8.45335875
13.83124470 11.13039040 5.21813175
17.84330700 7.40467760 6.89836830
18.16038480 7.70167760 9.80543280
18.29663940 5.16052420 5.00468400
5.98397730 9.98812800 5.65918230
6.57646110 11.56881240 5.13591615
7.55710410 10.86803120 2.22303420
7.72033170 7.47031040 5.05004445
8.83196610 7.55141940 3.66520515
7.07998350 7.60439340 3.39050895
3.18718980 9.26126800 2.55932370
3.51055890 8.78487440 4.24351500
4.64182230 8.32320620 2.95870500
5.09447130 11.71071960 1.51526445
3.01709910 11.66904120 4.38207090
11.17138110 11.20816380 3.96394470
10.64980320 11.97553600 6.23101230
14.08119990 8.51866900 6.05349135
13.36844070 9.04604360 3.80478120
10.17263310 7.45831940 6.57142020
12.30580380 7.76916380 7.75284615
9.28823190 9.53128620 8.28175485
10.70642400 9.82244100 9.10856385
14.66529600 11.34365200 4.67160570
13.90025340 11.59254960 6.11896500
19.40261940 12.81027920 8.49369405
20.58888030 12.44489900 7.22200050
18.56176380 12.47909980 4.72251270
16.71990720 11.48959880 8.65430700
16.12850730 10.78526300 7.12549515
16.19912490 12.56138160 7.32052740
17.95798860 16.52100020 6.94941135
18.04877310 15.62477260 8.47923975
17.01476010 15.03523820 7.16736825
19.52577270 15.02996060 4.48539675
20.84647440 16.04875100 7.64306295
19.55509230 8.33690240 5.18510580
20.38969950 8.01749980 7.46322585
16.00085160 5.77891260 6.06272100
17.00883660 7.27460480 4.37416155
15.97880310 8.28891480 8.61013155
16.60491870 5.92308180 8.67036600
18.35220270 8.67683680 10.01886675
18.97551510 7.12332740 10.00546125
19.03086030 5.37279540 4.33126125
18.56961630 4.38901780 5.60468250
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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 2385
Maximum index for augmentation-charges 1419 (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) : 0.1448844E+04 (-0.4421032E+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 = 14383.27759154
-Hartree energ DENC = -19900.32111480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91970558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01543927
eigenvalues EBANDS = -1103.89768600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.84388777 eV
energy without entropy = 1448.82844851 energy(sigma->0) = 1448.83874135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221508E+04 (-0.1144946E+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 = 14383.27759154
-Hartree energ DENC = -19900.32111480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91970558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03246485
eigenvalues EBANDS = -2325.42253971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.33605965 eV
energy without entropy = 227.30359480 energy(sigma->0) = 227.32523803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5926499E+03 (-0.5893546E+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 = 14383.27759154
-Hartree energ DENC = -19900.32111480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91970558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03489256
eigenvalues EBANDS = -2918.07490827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.31388120 eV
energy without entropy = -365.34877376 energy(sigma->0) = -365.32551205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6815073E+02 (-0.6790712E+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 = 14383.27759154
-Hartree energ DENC = -19900.32111480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91970558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03759833
eigenvalues EBANDS = -2986.22834519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46461235 eV
energy without entropy = -433.50221068 energy(sigma->0) = -433.47714513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1519304E+01 (-0.1516741E+01)
number of electron 183.9999992 magnetization
augmentation part 8.2864476 magnetization
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42645E+01
rms(prec ) = 0.44270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -19900.32111480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91970558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03815642
eigenvalues EBANDS = -2987.74820732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98391639 eV
energy without entropy = -435.02207281 energy(sigma->0) = -434.99663520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597078E+02 (-0.1488191E+02)
number of electron 183.9999994 magnetization
augmentation part 6.3860491 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20329.16050795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23952894
PAW double counting = 10136.01524257 -9990.53079909
entropy T*S EENTRO = 0.03744559
eigenvalues EBANDS = -2533.13334015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01313297 eV
energy without entropy = -389.05057856 energy(sigma->0) = -389.02561483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469912E+01 (-0.1321312E+01)
number of electron 183.9999995 magnetization
augmentation part 6.0965356 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20471.55769923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43746885
PAW double counting = 15040.93442141 -14896.16604483
entropy T*S EENTRO = 0.01565450
eigenvalues EBANDS = -2394.72631856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54322072 eV
energy without entropy = -385.55887523 energy(sigma->0) = -385.54843889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1482846E+01 (-0.1804399E+00)
number of electron 183.9999993 magnetization
augmentation part 6.1896246 magnetization
Broyden mixing:
rms(total) = 0.42467E+00 rms(broyden)= 0.42462E+00
rms(prec ) = 0.44379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.2835 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20545.27500506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44718455
PAW double counting = 17275.58708617 -17131.03234216
entropy T*S EENTRO = 0.04285446
eigenvalues EBANDS = -2323.34944968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06037458 eV
energy without entropy = -384.10322905 energy(sigma->0) = -384.07465940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5440205E+00 (-0.9779432E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1639863 magnetization
Broyden mixing:
rms(total) = 0.10056E+00 rms(broyden)= 0.10044E+00
rms(prec ) = 0.12090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
2.3179 1.0311 1.0311 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20629.35275095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63141744
PAW double counting = 18963.20585403 -18818.95366768
entropy T*S EENTRO = 0.03107860
eigenvalues EBANDS = -2242.59758263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51635407 eV
energy without entropy = -383.54743267 energy(sigma->0) = -383.52671361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6032279E-01 (-0.1398122E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1550984 magnetization
Broyden mixing:
rms(total) = 0.96950E-01 rms(broyden)= 0.96858E-01
rms(prec ) = 0.11346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
2.3013 1.1455 0.8147 0.7986 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20648.30216398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14704202
PAW double counting = 19036.71308158 -18892.43297394
entropy T*S EENTRO = 0.04439513
eigenvalues EBANDS = -2224.14470922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45603129 eV
energy without entropy = -383.50042641 energy(sigma->0) = -383.47082966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2028045E-01 (-0.1266662E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1499588 magnetization
Broyden mixing:
rms(total) = 0.65993E-01 rms(broyden)= 0.65877E-01
rms(prec ) = 0.82622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
2.1829 1.6643 1.0837 1.0837 0.7443 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20655.08433146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25671510
PAW double counting = 19033.50591070 -18889.19713476
entropy T*S EENTRO = 0.04409817
eigenvalues EBANDS = -2217.48030570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43575083 eV
energy without entropy = -383.47984900 energy(sigma->0) = -383.45045022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2222179E-01 (-0.6637185E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1505561 magnetization
Broyden mixing:
rms(total) = 0.83806E-01 rms(broyden)= 0.83671E-01
rms(prec ) = 0.98187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
2.0552 2.0552 1.0760 1.0760 0.6632 0.6632 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20673.20126618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54912995
PAW double counting = 19019.97632153 -18875.59828876
entropy T*S EENTRO = 0.04763007
eigenvalues EBANDS = -2199.70635277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41352904 eV
energy without entropy = -383.46115910 energy(sigma->0) = -383.42940572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1003183E-01 (-0.2086918E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1504222 magnetization
Broyden mixing:
rms(total) = 0.63407E-01 rms(broyden)= 0.63060E-01
rms(prec ) = 0.76566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
2.5599 2.5599 1.1047 1.1047 0.9772 0.5877 0.5877 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20681.07545381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68424924
PAW double counting = 19013.31578066 -18868.92364134
entropy T*S EENTRO = 0.04967945
eigenvalues EBANDS = -2191.97340853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40349720 eV
energy without entropy = -383.45317665 energy(sigma->0) = -383.42005702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1734423E-01 (-0.5450004E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1470765 magnetization
Broyden mixing:
rms(total) = 0.33965E-01 rms(broyden)= 0.33703E-01
rms(prec ) = 0.42453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
2.6487 2.6487 1.1254 1.1254 0.9921 0.8340 0.5951 0.5951 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20701.79954672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03519673
PAW double counting = 19011.99823085 -18867.56268991
entropy T*S EENTRO = 0.04985744
eigenvalues EBANDS = -2171.62649850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38615297 eV
energy without entropy = -383.43601042 energy(sigma->0) = -383.40277212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3874705E-02 (-0.2021182E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1453057 magnetization
Broyden mixing:
rms(total) = 0.24229E-01 rms(broyden)= 0.24166E-01
rms(prec ) = 0.31222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
2.9251 2.5749 1.1790 1.1790 1.0262 0.6450 0.6450 0.7263 0.7027 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20711.37620091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15106941
PAW double counting = 19000.10308919 -18855.66216640
entropy T*S EENTRO = 0.05177845
eigenvalues EBANDS = -2162.17689454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39002768 eV
energy without entropy = -383.44180613 energy(sigma->0) = -383.40728716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6059741E-02 (-0.8354403E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1449235 magnetization
Broyden mixing:
rms(total) = 0.18425E-01 rms(broyden)= 0.18386E-01
rms(prec ) = 0.23126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
3.2381 2.5358 1.2589 1.2589 1.0456 0.7744 0.7744 0.6321 0.6321 0.5456
0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20718.34845901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19911979
PAW double counting = 18979.46387895 -18835.01383254
entropy T*S EENTRO = 0.05007478
eigenvalues EBANDS = -2155.26616652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39608742 eV
energy without entropy = -383.44616220 energy(sigma->0) = -383.41277901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4959503E-02 (-0.2391276E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1450577 magnetization
Broyden mixing:
rms(total) = 0.14488E-01 rms(broyden)= 0.14477E-01
rms(prec ) = 0.18337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
3.7791 2.5630 1.5000 1.5000 1.0705 1.0705 0.7937 0.6411 0.6411 0.6169
0.6169 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20723.63550351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23975497
PAW double counting = 18969.34085280 -18824.88483919
entropy T*S EENTRO = 0.05011054
eigenvalues EBANDS = -2150.03071967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40104692 eV
energy without entropy = -383.45115747 energy(sigma->0) = -383.41775044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1001260E-01 (-0.2401959E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1446827 magnetization
Broyden mixing:
rms(total) = 0.11597E-01 rms(broyden)= 0.11590E-01
rms(prec ) = 0.13841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
4.6776 2.5662 2.1819 1.1809 1.0541 1.0541 0.8768 0.8768 0.6527 0.6527
0.6362 0.6362 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20730.96069323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28458329
PAW double counting = 18960.67485094 -18816.21500644
entropy T*S EENTRO = 0.05024564
eigenvalues EBANDS = -2142.76433686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41105952 eV
energy without entropy = -383.46130516 energy(sigma->0) = -383.42780807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6844761E-02 (-0.1450864E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1443704 magnetization
Broyden mixing:
rms(total) = 0.81286E-02 rms(broyden)= 0.81177E-02
rms(prec ) = 0.98099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
5.0721 2.5002 2.3256 1.1732 1.1732 1.1671 1.0323 1.0323 0.7899 0.6253
0.6253 0.6064 0.6064 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20735.09466793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30881026
PAW double counting = 18959.64039909 -18815.17975964
entropy T*S EENTRO = 0.05016338
eigenvalues EBANDS = -2138.66214657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41790428 eV
energy without entropy = -383.46806766 energy(sigma->0) = -383.43462541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7330073E-02 (-0.7533515E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1445733 magnetization
Broyden mixing:
rms(total) = 0.75370E-02 rms(broyden)= 0.75092E-02
rms(prec ) = 0.88008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
5.7792 2.7892 2.4892 1.4782 1.4782 1.0691 1.0691 1.0523 0.8832 0.8832
0.6253 0.6253 0.5927 0.5927 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20736.91946996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31027348
PAW double counting = 18964.45475281 -18819.99439564
entropy T*S EENTRO = 0.05077894
eigenvalues EBANDS = -2136.84647111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42523435 eV
energy without entropy = -383.47601329 energy(sigma->0) = -383.44216067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7603212E-02 (-0.5331584E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1441394 magnetization
Broyden mixing:
rms(total) = 0.38827E-02 rms(broyden)= 0.38756E-02
rms(prec ) = 0.45395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
6.5423 2.9207 2.3936 1.9442 1.1606 1.1606 1.1390 1.1390 1.1029 0.7725
0.7725 0.6244 0.6244 0.5988 0.5988 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20738.93563418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31005762
PAW double counting = 18970.27941504 -18825.81947602
entropy T*S EENTRO = 0.05072440
eigenvalues EBANDS = -2134.83722155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43283756 eV
energy without entropy = -383.48356197 energy(sigma->0) = -383.44974570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3078602E-02 (-0.1982134E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1441750 magnetization
Broyden mixing:
rms(total) = 0.32016E-02 rms(broyden)= 0.31915E-02
rms(prec ) = 0.36063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
6.8068 3.0992 2.4025 1.6296 1.6296 1.1786 1.1786 0.9899 0.9732 0.9732
0.8393 0.8393 0.6261 0.6261 0.5951 0.5951 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20739.48961286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30464898
PAW double counting = 18970.35210473 -18825.89067078
entropy T*S EENTRO = 0.05069527
eigenvalues EBANDS = -2134.28237864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43591617 eV
energy without entropy = -383.48661143 energy(sigma->0) = -383.45281459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1965276E-02 (-0.1153354E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1442081 magnetization
Broyden mixing:
rms(total) = 0.23078E-02 rms(broyden)= 0.22998E-02
rms(prec ) = 0.27269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
7.1215 3.5126 2.3850 1.7576 1.7576 1.2163 1.2163 1.2206 1.0606 1.0606
0.8185 0.8185 0.6253 0.6253 0.7561 0.2944 0.5925 0.5925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20739.70714565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30117401
PAW double counting = 18970.31272355 -18825.85154885
entropy T*S EENTRO = 0.05062674
eigenvalues EBANDS = -2134.06300838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43788144 eV
energy without entropy = -383.48850818 energy(sigma->0) = -383.45475702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1746655E-02 (-0.7648767E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1441523 magnetization
Broyden mixing:
rms(total) = 0.14234E-02 rms(broyden)= 0.14227E-02
rms(prec ) = 0.16986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
7.7841 4.0799 2.4796 2.4796 1.5580 1.5580 1.0250 1.0250 1.0642 1.0642
0.9778 0.8414 0.8414 0.8236 0.6255 0.6255 0.2944 0.5933 0.5933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20739.87866403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29746944
PAW double counting = 18971.24119221 -18826.78027096
entropy T*S EENTRO = 0.05061834
eigenvalues EBANDS = -2133.88927023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43962810 eV
energy without entropy = -383.49024644 energy(sigma->0) = -383.45650088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1226938E-02 (-0.6320345E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1441246 magnetization
Broyden mixing:
rms(total) = 0.88734E-03 rms(broyden)= 0.88015E-03
rms(prec ) = 0.10224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
7.8076 4.3608 2.4658 2.4658 1.6708 1.6708 1.0268 1.0268 1.1158 1.1158
1.0359 0.8147 0.8147 0.8094 0.8094 0.6254 0.6254 0.2944 0.5938 0.5938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20740.01243549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29454420
PAW double counting = 18970.69198169 -18826.23058587
entropy T*S EENTRO = 0.05053553
eigenvalues EBANDS = -2133.75419223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44085504 eV
energy without entropy = -383.49139057 energy(sigma->0) = -383.45770021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3533639E-03 (-0.1014438E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1441225 magnetization
Broyden mixing:
rms(total) = 0.55194E-03 rms(broyden)= 0.55057E-03
rms(prec ) = 0.65430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6327
8.1688 4.5428 2.6653 2.6653 1.9178 1.4242 1.4242 1.3461 1.0925 1.0925
0.9977 0.9977 0.8180 0.8180 0.2944 0.6253 0.6253 0.8913 0.5938 0.5938
0.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20740.03593810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29452603
PAW double counting = 18970.90725552 -18826.44594237
entropy T*S EENTRO = 0.05060770
eigenvalues EBANDS = -2133.73101431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44120840 eV
energy without entropy = -383.49181610 energy(sigma->0) = -383.45807763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4091656E-03 (-0.1611083E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1441128 magnetization
Broyden mixing:
rms(total) = 0.40556E-03 rms(broyden)= 0.40475E-03
rms(prec ) = 0.45261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
8.3078 5.2384 2.7351 2.5083 1.7620 1.6394 1.6394 0.9822 0.9822 1.1019
1.1019 1.0017 1.0017 0.2944 0.8284 0.8284 0.6253 0.6253 0.5938 0.5938
0.8279 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20740.09835376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29468987
PAW double counting = 18970.12772954 -18825.66633400
entropy T*S EENTRO = 0.05056329
eigenvalues EBANDS = -2133.66920963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44161756 eV
energy without entropy = -383.49218086 energy(sigma->0) = -383.45847200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7342649E-04 (-0.3348353E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1441065 magnetization
Broyden mixing:
rms(total) = 0.29698E-03 rms(broyden)= 0.29689E-03
rms(prec ) = 0.33821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6134
8.3124 5.2625 2.6341 2.6341 1.7562 1.5964 1.5964 1.0847 1.0847 1.2432
1.0586 1.0586 0.9746 0.9746 0.8097 0.8097 0.8572 0.2944 0.6252 0.6252
0.5939 0.5939 0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20740.10419693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29459627
PAW double counting = 18970.47671480 -18826.01540798
entropy T*S EENTRO = 0.05057092
eigenvalues EBANDS = -2133.66326519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44169099 eV
energy without entropy = -383.49226191 energy(sigma->0) = -383.45854796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5606473E-04 (-0.2581962E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1440950 magnetization
Broyden mixing:
rms(total) = 0.22225E-03 rms(broyden)= 0.22212E-03
rms(prec ) = 0.26248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6477
8.4911 5.6521 3.0035 2.5775 1.8203 1.7013 1.7013 1.3171 1.1138 1.1138
1.0841 1.0841 1.0416 1.0416 0.2944 0.8262 0.8262 0.6253 0.6253 0.8828
0.8828 0.5939 0.5939 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20740.10962089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29453898
PAW double counting = 18970.52339497 -18826.06214708
entropy T*S EENTRO = 0.05057210
eigenvalues EBANDS = -2133.65778226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44174706 eV
energy without entropy = -383.49231915 energy(sigma->0) = -383.45860442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5838690E-04 (-0.2162082E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1441101 magnetization
Broyden mixing:
rms(total) = 0.18925E-03 rms(broyden)= 0.18847E-03
rms(prec ) = 0.21624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6653
8.6233 5.8133 3.2209 2.4339 2.1673 2.1673 1.0934 1.0934 1.3637 1.3637
1.3565 1.0231 1.0231 1.0008 1.0008 1.0035 0.8301 0.8301 0.2944 0.6253
0.6253 0.8356 0.5938 0.5938 0.6556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20740.11425081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29432219
PAW double counting = 18970.45767671 -18825.99642137
entropy T*S EENTRO = 0.05057966
eigenvalues EBANDS = -2133.65300895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44180544 eV
energy without entropy = -383.49238511 energy(sigma->0) = -383.45866533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3727119E-04 (-0.1072467E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1441047 magnetization
Broyden mixing:
rms(total) = 0.12808E-03 rms(broyden)= 0.12807E-03
rms(prec ) = 0.14399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
8.6866 6.2490 3.7984 2.6786 2.3844 2.0062 1.5199 1.5199 1.2026 1.2026
1.0767 1.0767 1.1638 1.1638 0.2944 0.6253 0.6253 0.8283 0.8283 0.9479
0.9479 0.9758 0.5938 0.5938 0.8021 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20740.12557711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29446129
PAW double counting = 18970.52659941 -18826.06535327
entropy T*S EENTRO = 0.05057797
eigenvalues EBANDS = -2133.64184813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44184271 eV
energy without entropy = -383.49242068 energy(sigma->0) = -383.45870204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2222826E-04 (-0.1045956E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1441052 magnetization
Broyden mixing:
rms(total) = 0.51725E-04 rms(broyden)= 0.51297E-04
rms(prec ) = 0.61244E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7411
8.8279 6.6158 4.2797 2.6524 2.4674 1.9345 1.9345 1.2079 1.2079 1.3602
1.3602 1.2538 1.0532 1.0532 0.2944 0.6253 0.6253 0.8283 0.8283 0.9839
0.9839 1.0413 0.5938 0.5938 0.9080 0.8415 0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20740.13037475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29444612
PAW double counting = 18970.46202447 -18826.00076358
entropy T*S EENTRO = 0.05057625
eigenvalues EBANDS = -2133.63707058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44186494 eV
energy without entropy = -383.49244119 energy(sigma->0) = -383.45872369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9436430E-05 (-0.4579237E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1441052 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14383.27759154
-Hartree energ DENC = -20740.13284974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29441995
PAW double counting = 18970.43180092 -18825.97053978
entropy T*S EENTRO = 0.05057356
eigenvalues EBANDS = -2133.63457642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44187438 eV
energy without entropy = -383.49244794 energy(sigma->0) = -383.45873223
--------------------------------------------------------------------------------------------------------
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 -57.5494 2 -57.4047 3 -57.9581 4 -57.6641 5 -57.5280
6 -58.0418 7 -93.0427 8 -93.4964 9 -93.0177 10 -92.7661
11 -92.7858 12 -93.1500 13 -93.5904 14 -93.1642 15 -92.8457
16 -92.8246 17 -79.3528 18 -79.7155 19 -80.4051 20 -80.2045
21 -79.5781 22 -79.8403 23 -80.4877 24 -80.2807 25 -71.9980
26 -72.2498 27 -72.1766 28 -71.9693 29 -72.1884 30 -72.3665
31 -41.6947 32 -41.5907 33 -43.4089 34 -41.1966 35 -41.1515
36 -41.2563 37 -41.7666 38 -41.8093 39 -41.7317 40 -44.7666
41 -44.6892 42 -39.7160 43 -39.7218 44 -39.7732 45 -39.7181
46 -39.7134 47 -39.7901 48 -42.9076 49 -42.9555 50 -42.8180
51 -42.9280 52 -41.8014 53 -41.7014 54 -43.6241 55 -41.4017
56 -41.3437 57 -41.4013 58 -41.8330 59 -41.8594 60 -41.7941
61 -44.7908 62 -44.6666 63 -39.9229 64 -39.8646 65 -39.8293
66 -39.8402 67 -39.7657 68 -39.8534 69 -42.9451 70 -42.9225
71 -43.0512 72 -43.1117
E-fermi : -5.2178 XC(G=0): -1.0321 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0385 2.00000
2 -24.9801 2.00000
3 -24.4814 2.00000
4 -24.4313 2.00000
5 -24.2080 2.00000
6 -24.0636 2.00000
7 -23.7009 2.00000
8 -23.5390 2.00000
9 -20.5576 2.00000
10 -20.5393 2.00000
11 -20.3569 2.00000
12 -20.3332 2.00000
13 -19.5579 2.00000
14 -19.5563 2.00000
15 -17.3112 2.00000
16 -17.2281 2.00000
17 -16.8331 2.00000
18 -16.6932 2.00000
19 -16.4052 2.00000
20 -16.2619 2.00000
21 -13.7203 2.00000
22 -13.5790 2.00000
23 -13.3845 2.00000
24 -13.2213 2.00000
25 -12.8201 2.00000
26 -12.7769 2.00000
27 -12.5326 2.00000
28 -12.4736 2.00000
29 -12.3001 2.00000
30 -12.1139 2.00000
31 -11.7624 2.00000
32 -11.5998 2.00000
33 -11.4812 2.00000
34 -11.3423 2.00000
35 -11.3115 2.00000
36 -11.2193 2.00000
37 -10.5708 2.00000
38 -10.5375 2.00000
39 -10.2772 2.00000
40 -10.1746 2.00000
41 -10.0165 2.00000
42 -9.9220 2.00000
43 -9.8546 2.00000
44 -9.7803 2.00000
45 -9.6780 2.00000
46 -9.6374 2.00000
47 -9.5465 2.00000
48 -9.4997 2.00000
49 -9.4154 2.00000
50 -9.3588 2.00000
51 -9.3123 2.00000
52 -9.1956 2.00000
53 -9.1239 2.00000
54 -9.0788 2.00000
55 -9.0667 2.00000
56 -8.9229 2.00000
57 -8.8077 2.00000
58 -8.6958 2.00000
59 -8.6431 2.00000
60 -8.6310 2.00000
61 -8.5122 2.00000
62 -8.4527 2.00000
63 -8.2370 2.00000
64 -8.2071 2.00000
65 -8.1043 2.00000
66 -8.0481 2.00000
67 -7.9164 2.00000
68 -7.9016 2.00000
69 -7.8534 2.00000
70 -7.7732 2.00000
71 -7.5485 2.00000
72 -7.5048 2.00000
73 -7.4600 2.00000
74 -7.3406 2.00000
75 -7.2254 2.00000
76 -7.1186 2.00000
77 -7.0935 2.00000
78 -6.9992 2.00000
79 -6.9033 2.00000
80 -6.8330 2.00000
81 -6.8005 2.00000
82 -6.7117 2.00000
83 -6.6919 2.00000
84 -6.5506 2.00000
85 -6.1179 2.00000
86 -6.0545 2.00000
87 -5.9256 2.00001
88 -5.8719 2.00004
89 -5.4395 2.06606
90 -5.4237 2.05585
91 -5.3768 1.97749
92 -5.3525 1.90056
93 -0.8399 -0.00000
94 -0.7453 -0.00000
95 -0.3915 -0.00000
96 -0.3277 -0.00000
97 -0.2083 -0.00000
98 -0.1198 -0.00000
99 -0.0382 -0.00000
100 -0.0182 -0.00000
101 0.1553 0.00000
102 0.2409 0.00000
103 0.2652 0.00000
104 0.3323 0.00000
105 0.3864 0.00000
106 0.3963 0.00000
107 0.5143 0.00000
108 0.5249 0.00000
109 0.5443 0.00000
110 0.6135 0.00000
111 0.6234 0.00000
112 0.6673 0.00000
113 0.6829 0.00000
114 0.7028 0.00000
115 0.7547 0.00000
116 0.7844 0.00000
117 0.7992 0.00000
118 0.8212 0.00000
119 0.8421 0.00000
120 0.8622 0.00000
121 0.9011 0.00000
122 0.9200 0.00000
123 0.9458 0.00000
124 1.0477 0.00000
125 1.0723 0.00000
126 1.0759 0.00000
127 1.0951 0.00000
128 1.1147 0.00000
129 1.1577 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.281 -3.090 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.090 1.339 -0.076 -0.159 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.592 -0.001 -0.005 0.137 -0.003 0.006
0.202 -0.159 -0.001 1.589 0.002 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.002 1.605 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4933.04508 4001.82467 5448.39522 628.09502 -460.05337 1307.07450
Hartree 6919.88870 6125.56259 7694.69031 540.56811 -391.47710 1270.95053
E(xc) -723.91508 -724.22015 -724.04935 0.21386 -0.27936 -0.16585
Local -13842.42936-12116.44817-15112.80344 -1163.46746 831.08938 -2582.41851
n-local -65.56098 -62.02356 -64.18266 -0.30950 0.00312 -1.23580
augment 10.91438 10.15854 10.00908 -0.29333 1.43787 -0.01705
Kinetic 2746.10487 2741.80692 2723.89393 -4.11759 18.63675 6.57864
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1896493 -10.5764192 -11.2841686 0.6891149 -0.6427154 0.7664677
in kB -1.6359386 -1.8828110 -2.0088043 0.1226760 -0.1144160 0.1364464
external PRESSURE = -1.8425180 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.319E+02 -.106E+03 -.966E+02 0.305E+02 0.102E+03 -.111E+01 0.135E+01 0.330E+01 -.174E-03 0.616E-07 0.310E-04
0.572E+02 0.183E+03 0.251E+02 -.568E+02 -.180E+03 -.248E+02 -.314E+00 -.308E+01 -.345E+00 -.963E-04 -.167E-03 -.929E-04
0.154E+03 0.112E+03 0.252E+02 -.152E+03 -.110E+03 -.250E+02 -.174E+01 -.253E+01 -.244E+00 -.101E-03 -.373E-05 -.899E-05
-.136E+03 -.295E+02 -.101E+03 0.134E+03 0.296E+02 0.982E+02 0.239E+01 -.142E+00 0.271E+01 0.694E-04 -.841E-04 0.333E-04
0.763E+02 -.597E+02 -.104E+03 -.734E+02 0.597E+02 0.103E+03 -.305E+01 0.195E+00 0.814E+00 0.248E-03 -.747E-04 0.149E-03
0.543E+02 -.148E+03 -.608E+02 -.521E+02 0.147E+03 0.594E+02 -.213E+01 0.170E+01 0.133E+01 0.591E-04 -.190E-04 0.971E-04
0.825E+02 0.548E+02 -.185E+01 -.849E+02 -.567E+02 0.351E+00 0.229E+01 0.178E+01 0.144E+01 -.207E-03 -.682E-04 -.157E-03
0.116E+03 0.223E+02 -.193E+02 -.116E+03 -.252E+02 0.212E+02 0.585E-01 0.304E+01 -.188E+01 -.134E-03 0.137E-04 0.201E-04
-.216E+02 -.161E+03 0.229E+02 0.231E+02 0.163E+03 -.245E+02 -.149E+01 -.213E+01 0.160E+01 -.180E-03 0.297E-03 -.141E-03
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-.445E+02 -.503E+02 -.474E+02 0.423E+02 0.532E+02 0.485E+02 0.206E+01 -.286E+01 -.105E+01 0.160E-03 -.116E-03 0.328E-04
-.385E+02 -.895E+02 -.548E+02 0.369E+02 0.890E+02 0.573E+02 0.168E+01 0.501E+00 -.253E+01 0.928E-04 -.695E-04 -.192E-05
-.205E+03 0.104E+03 0.503E+02 0.208E+03 -.106E+03 -.519E+02 -.222E+01 0.214E+01 0.154E+01 -.199E-03 -.587E-03 0.479E-04
0.522E+02 0.992E+02 0.881E+02 -.541E+02 -.996E+02 -.898E+02 0.182E+01 0.345E+00 0.164E+01 0.646E-03 -.272E-03 0.190E-03
0.740E+02 0.112E+03 -.990E+02 -.755E+02 -.112E+03 0.101E+03 0.159E+01 0.246E+00 -.219E+01 0.504E-03 -.684E-04 -.262E-03
-.838E+02 -.532E+02 0.266E+03 0.119E+03 0.475E+02 -.277E+03 -.350E+02 0.574E+01 0.117E+02 -.132E-03 -.279E-04 -.247E-03
0.773E+02 -.614E+02 -.103E+03 -.845E+02 0.593E+02 0.121E+03 0.717E+01 0.206E+01 -.175E+02 -.394E-03 0.624E-04 -.188E-03
0.648E+02 -.114E+03 0.242E+03 -.308E+02 0.106E+03 -.240E+03 -.340E+02 0.861E+01 -.153E+01 -.102E-03 -.474E-04 -.114E-03
0.233E+03 -.228E+03 -.551E+02 -.217E+03 0.262E+03 0.475E+02 -.160E+02 -.337E+02 0.753E+01 -.131E-03 0.929E-05 0.102E-03
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-.893E+02 -.113E+03 0.252E+03 0.804E+02 0.792E+02 -.258E+03 0.888E+01 0.335E+02 0.540E+01 0.130E-03 -.119E-03 -.119E-03
-.306E+03 -.178E+03 -.252E+02 0.332E+03 0.166E+03 0.101E+01 -.262E+02 0.125E+02 0.243E+02 -.189E-05 -.125E-03 0.256E-04
-.648E+01 0.534E+02 -.120E+02 0.630E+01 -.547E+02 0.128E+02 0.282E+00 0.130E+01 -.859E+00 -.264E-04 -.228E-03 -.130E-03
0.955E+02 0.425E+02 -.203E+03 -.943E+02 -.581E+02 0.206E+03 -.130E+01 0.156E+02 -.344E+01 -.493E-04 0.743E-04 0.217E-03
0.143E+01 -.130E+03 0.836E+02 -.176E+02 0.133E+03 -.931E+02 0.163E+02 -.236E+01 0.941E+01 0.608E-03 0.792E-04 0.865E-04
-.380E+02 0.126E+03 0.112E+01 0.368E+02 -.126E+03 -.664E+00 0.125E+01 0.395E+00 -.317E+00 0.361E-03 -.455E-03 -.398E-04
-.673E+02 0.796E+02 -.211E+03 0.541E+02 -.851E+02 0.217E+03 0.133E+02 0.534E+01 -.619E+01 0.307E-04 -.151E-03 -.264E-03
-.727E+02 0.181E+03 0.997E+02 0.591E+02 -.182E+03 -.105E+03 0.136E+02 0.594E+00 0.545E+01 -.443E-04 0.153E-03 0.139E-03
0.439E+02 0.274E+02 -.722E+02 -.455E+02 -.301E+02 0.765E+02 0.163E+01 0.267E+01 -.424E+01 -.500E-04 -.971E-06 0.243E-04
0.864E+01 -.741E+02 -.422E+02 -.747E+01 0.790E+02 0.440E+02 -.118E+01 -.485E+01 -.176E+01 -.409E-04 0.172E-04 0.168E-04
0.443E+02 -.503E+02 0.762E+02 -.504E+02 0.540E+02 -.800E+02 0.602E+01 -.375E+01 0.381E+01 -.874E-05 -.535E-05 -.292E-04
0.268E+02 0.634E+02 -.495E+02 -.275E+02 -.657E+02 0.543E+02 0.753E+00 0.233E+01 -.480E+01 -.250E-04 -.449E-04 -.130E-04
-.361E+02 0.604E+02 0.334E+02 0.407E+02 -.623E+02 -.354E+02 -.463E+01 0.192E+01 0.197E+01 -.113E-04 -.546E-04 -.294E-04
0.495E+02 0.582E+02 0.412E+02 -.533E+02 -.599E+02 -.445E+02 0.385E+01 0.167E+01 0.330E+01 -.116E-04 -.332E-04 -.198E-04
0.718E+02 0.140E+02 0.470E+02 -.757E+02 -.134E+02 -.507E+02 0.388E+01 -.595E+00 0.368E+01 -.187E-04 -.141E-05 -.503E-05
0.569E+02 0.402E+02 -.477E+02 -.592E+02 -.420E+02 0.522E+02 0.230E+01 0.174E+01 -.452E+01 -.254E-04 0.286E-05 0.114E-04
0.338E+01 0.681E+02 0.275E+02 -.151E+00 -.721E+02 -.293E+02 -.321E+01 0.399E+01 0.174E+01 -.204E-04 -.385E-05 -.858E-05
0.651E+02 -.607E+02 0.928E+02 -.699E+02 0.648E+02 -.986E+02 0.468E+01 -.406E+01 0.567E+01 -.192E-04 -.292E-05 -.249E-04
0.113E+03 0.207E+01 -.444E+02 -.121E+03 -.415E+01 0.477E+02 0.744E+01 0.205E+01 -.331E+01 0.453E-05 0.622E-05 0.111E-04
-.109E+02 -.351E+02 0.490E+02 0.119E+02 0.360E+02 -.520E+02 -.108E+01 -.903E+00 0.288E+01 -.221E-04 0.481E-04 -.805E-04
0.847E+01 -.626E+02 -.280E+02 -.851E+01 0.650E+02 0.299E+02 0.478E-01 -.241E+01 -.189E+01 -.250E-04 0.933E-04 0.226E-04
-.143E+02 0.389E+02 -.925E+01 0.161E+02 -.411E+02 0.111E+02 -.165E+01 0.203E+01 -.171E+01 0.143E-03 -.116E-03 0.335E-04
-.670E+01 0.256E+02 0.555E+02 0.677E+01 -.265E+02 -.583E+02 -.137E+00 0.880E+00 0.291E+01 0.635E-04 -.834E-04 -.905E-04
0.261E+02 0.601E+02 -.205E+01 -.281E+02 -.622E+02 0.832E+00 0.194E+01 0.207E+01 0.123E+01 -.194E-04 -.113E-03 -.338E-04
-.169E+02 0.435E+02 -.318E+02 0.193E+02 -.449E+02 0.330E+02 -.245E+01 0.144E+01 -.123E+01 0.879E-04 -.976E-04 0.338E-04
0.859E+02 -.189E+02 -.259E+02 -.925E+02 0.211E+02 0.248E+02 0.669E+01 -.222E+01 0.116E+01 -.181E-03 0.582E-04 0.165E-04
-.179E+02 -.441E+02 -.785E+02 0.213E+02 0.484E+02 0.832E+02 -.330E+01 -.431E+01 -.472E+01 0.758E-04 0.111E-03 0.154E-03
-.505E+02 -.325E+02 0.603E+02 0.563E+02 0.341E+02 -.643E+02 -.579E+01 -.156E+01 0.390E+01 0.219E-03 0.510E-04 -.108E-03
0.236E+01 -.585E+02 -.597E+02 -.193E+01 0.620E+02 0.663E+02 -.397E+00 -.338E+01 -.638E+01 0.872E-04 0.113E-03 0.175E-03
-.207E+02 -.108E+02 -.855E+02 0.201E+02 0.109E+02 0.907E+02 0.692E+00 -.648E-01 -.520E+01 0.112E-04 -.143E-04 0.166E-04
-.947E+02 0.150E+02 -.742E+01 0.996E+02 -.167E+02 0.662E+01 -.496E+01 0.167E+01 0.811E+00 0.441E-06 -.264E-04 -.856E-06
-.386E+02 -.602E+02 0.785E+02 0.419E+02 0.668E+02 -.818E+02 -.331E+01 -.656E+01 0.332E+01 0.486E-04 -.295E-05 -.198E-04
0.124E+02 -.797E+01 -.831E+02 -.123E+02 0.732E+01 0.885E+02 -.113E-01 0.606E+00 -.538E+01 0.446E-04 -.226E-04 0.452E-04
0.411E+02 0.286E+02 0.190E+01 -.442E+02 -.327E+02 -.398E+01 0.286E+01 0.410E+01 0.216E+01 0.929E-04 -.506E-04 0.449E-04
0.432E+02 -.629E+02 -.817E+01 -.456E+02 0.673E+02 0.706E+01 0.245E+01 -.453E+01 0.115E+01 0.504E-04 0.130E-04 0.399E-04
0.113E+02 -.819E+02 0.141E+02 -.114E+02 0.869E+02 -.162E+02 0.181E+00 -.495E+01 0.211E+01 0.117E-04 -.857E-05 0.178E-04
0.407E+01 -.357E+02 -.733E+02 -.381E+01 0.363E+02 0.786E+02 -.247E+00 -.574E+00 -.532E+01 0.131E-04 -.565E-05 0.435E-04
0.622E+02 -.149E+02 -.306E+00 -.669E+02 0.126E+02 -.772E+00 0.478E+01 0.229E+01 0.106E+01 0.173E-04 -.303E-05 0.212E-04
-.326E+02 -.887E+02 0.875E+02 0.344E+02 0.949E+02 -.925E+02 -.176E+01 -.626E+01 0.508E+01 0.112E-04 -.381E-04 -.111E-04
-.368E+02 -.882E+02 -.727E+02 0.371E+02 0.939E+02 0.783E+02 -.305E+00 -.576E+01 -.577E+01 -.304E-05 -.383E-04 -.704E-06
-.465E+02 0.150E+02 0.515E+02 0.472E+02 -.151E+02 -.545E+02 -.696E+00 0.155E+00 0.298E+01 -.183E-04 -.924E-04 0.485E-04
-.713E+02 0.263E+02 -.192E+02 0.737E+02 -.273E+02 0.209E+02 -.243E+01 0.858E+00 -.172E+01 -.660E-04 -.607E-04 -.228E-04
0.368E+02 0.441E+02 0.357E-01 -.393E+02 -.454E+02 0.920E+00 0.261E+01 0.133E+01 -.965E+00 0.165E-03 -.966E-05 -.791E-05
0.641E+01 0.136E+01 0.525E+02 -.694E+01 0.424E+00 -.550E+02 0.552E+00 -.177E+01 0.249E+01 0.114E-03 -.107E-03 0.855E-04
0.366E+02 -.215E+01 -.281E+02 -.390E+02 0.415E+01 0.283E+02 0.235E+01 -.199E+01 -.231E+00 0.141E-03 -.674E-04 -.568E-05
0.176E+02 0.577E+02 -.248E+02 -.187E+02 -.606E+02 0.252E+02 0.108E+01 0.289E+01 -.375E+00 0.105E-03 0.471E-04 -.697E-04
-.282E+02 -.578E+02 -.547E+02 0.295E+02 0.648E+02 0.563E+02 -.129E+01 -.690E+01 -.160E+01 -.660E-05 -.138E-03 -.702E-04
-.760E+02 0.570E+02 -.450E+02 0.816E+02 -.610E+02 0.465E+02 -.565E+01 0.408E+01 -.149E+01 -.881E-04 0.557E-04 -.950E-04
-.699E+02 0.122E+02 0.653E+02 0.749E+02 -.107E+02 -.701E+02 -.509E+01 -.147E+01 0.482E+01 -.205E-03 -.236E-04 0.238E-03
-.342E+02 0.844E+02 -.319E+02 0.361E+02 -.901E+02 0.362E+02 -.188E+01 0.556E+01 -.424E+01 -.770E-04 0.280E-03 -.143E-03
-----------------------------------------------------------------------------------------------
0.348E+02 -.556E+02 -.328E+02 -.355E-13 -.426E-12 0.107E-12 -.348E+02 0.556E+02 0.328E+02 0.244E-02 -.396E-02 -.498E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33195 10.55308 4.77886 0.029437 -0.012791 -0.011975
7.88214 7.93795 4.06743 0.024287 -0.043486 -0.000739
3.98064 9.12874 3.30996 -0.013131 -0.002035 -0.032030
19.55439 12.78771 7.39999 0.021431 0.021606 0.054430
16.70582 11.61019 7.56325 -0.131868 0.148375 -0.138655
17.98250 15.51135 7.38574 0.024450 -0.048643 0.010317
7.94371 9.80183 4.15696 -0.099131 -0.049939 -0.055012
4.92931 10.71861 3.57257 -0.013104 0.134845 -0.023976
10.67494 10.80323 5.30203 0.024864 0.127503 0.021997
13.30178 9.48218 5.23935 -0.111445 0.149713 -0.210807
11.11326 8.45084 7.16451 -0.035899 -0.110175 0.176778
18.36439 11.50497 6.73375 -0.051028 0.046764 0.059309
19.42613 14.51316 6.71855 0.032702 0.030918 -0.027171
19.22028 8.43733 6.64013 -0.022210 -0.040156 -0.035317
17.25842 6.42124 5.57030 -0.117303 -0.031145 -0.014742
17.10406 7.31558 8.50297 0.102861 0.067517 -0.072077
8.30503 10.41528 2.66527 0.038890 0.041436 0.003680
9.13175 10.23862 5.21674 -0.119540 -0.044144 0.018420
5.65413 11.24971 2.15537 0.047329 -0.095375 0.169077
3.86590 11.93370 4.00418 0.175487 -0.026153 -0.102062
18.14997 11.67578 5.10308 0.050202 -0.004765 -0.085010
18.95389 10.00473 7.05755 0.074836 -0.108970 0.009667
19.31811 14.27662 5.06348 -0.005937 0.059774 -0.054303
20.83931 15.36729 6.94720 0.003303 0.220703 0.182681
11.69760 9.52935 5.91777 0.098709 -0.008153 -0.099577
10.23797 9.20153 8.45336 -0.093764 0.022388 -0.092990
13.83124 11.13039 5.21813 0.192187 -0.134265 -0.063952
17.84331 7.40468 6.89837 0.035934 0.082060 0.136169
18.16038 7.70168 9.80543 0.045288 -0.090078 -0.015594
18.29664 5.16052 5.00468 0.041625 0.101449 -0.114347
5.98398 9.98813 5.65918 -0.010938 -0.017120 0.036871
6.57646 11.56881 5.13592 -0.010047 0.020533 -0.001430
7.55710 10.86803 2.22303 -0.013180 -0.021752 0.001631
7.72033 7.47031 5.05004 0.000251 0.018270 0.008699
8.83197 7.55142 3.66521 -0.016999 0.009878 0.011033
7.07998 7.60439 3.39051 0.006648 0.003949 0.009024
3.18719 9.26127 2.55932 -0.022910 -0.012409 -0.015160
3.51056 8.78487 4.24352 -0.020038 -0.014349 0.029083
4.64182 8.32321 2.95870 0.015919 -0.006023 -0.007699
5.09447 11.71072 1.51526 -0.090896 0.076093 -0.102282
3.01710 11.66904 4.38207 -0.147634 -0.034848 0.060965
11.17138 11.20816 3.96394 -0.025106 0.011702 -0.078076
10.64980 11.97554 6.23101 0.006175 -0.053498 -0.027472
14.08120 8.51867 6.05349 0.144327 -0.166644 0.140335
13.36844 9.04604 3.80478 -0.070868 -0.007319 0.097925
10.17263 7.45832 6.57142 -0.015062 -0.014154 0.006290
12.30580 7.76916 7.75285 -0.050589 0.047386 -0.041307
9.28823 9.53129 8.28175 0.059875 -0.050667 -0.000100
10.70642 9.82244 9.10856 0.060905 0.005320 0.015737
14.66530 11.34365 4.67161 0.008517 0.076290 -0.089058
13.90025 11.59255 6.11896 0.034731 0.144961 0.203438
19.40262 12.81028 8.49369 0.099303 0.044956 -0.003136
20.58888 12.44490 7.22200 -0.016296 0.014694 0.010373
18.56176 12.47910 4.72251 -0.018538 0.014785 0.032457
16.71991 11.48960 8.65431 0.061253 -0.038389 0.017464
16.12851 10.78526 7.12550 -0.279885 -0.028283 0.083861
16.19912 12.56138 7.32053 0.015411 -0.134923 0.040384
17.95799 16.52100 6.94941 0.017197 0.020568 -0.032655
18.04877 15.62477 8.47924 0.011240 -0.006356 0.015435
17.01476 15.03524 7.16737 0.026966 -0.032184 -0.020592
19.52577 15.02996 4.48540 -0.015884 -0.060569 0.059884
20.84647 16.04875 7.64306 0.003745 -0.154788 -0.169757
19.55509 8.33690 5.18511 0.018966 -0.007476 0.018401
20.38970 8.01750 7.46323 0.003884 -0.046279 -0.005293
16.00085 5.77891 6.06272 0.061265 0.043711 -0.010100
17.00884 7.27460 4.37416 0.014985 0.008084 0.014331
15.97880 8.28891 8.61013 -0.018559 0.007751 -0.019568
16.60492 5.92308 8.67037 0.001355 -0.049793 0.008464
18.35220 8.67684 10.01887 0.012867 0.009045 0.015465
18.97552 7.12333 10.00546 -0.066611 0.067349 -0.016695
19.03086 5.37280 4.33126 -0.045415 -0.010191 0.037109
18.56962 4.38902 5.60468 0.020206 -0.082091 0.073532
-----------------------------------------------------------------------------------
total drift: 0.016346 -0.046540 0.012114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4418743786 eV
energy without entropy= -383.4924479354 energy(sigma->0) = -383.45873223
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.672 1.496 0.013 2.181
5 0.673 1.510 0.017 2.200
6 0.671 1.503 0.017 2.191
7 0.667 0.962 0.335 1.964
8 0.673 0.958 0.316 1.947
9 0.678 0.965 0.270 1.913
10 0.681 0.988 0.238 1.907
11 0.679 0.981 0.236 1.896
12 0.667 0.970 0.342 1.979
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.274 1.910
15 0.678 0.980 0.236 1.894
16 0.680 0.978 0.234 1.892
17 1.243 2.951 0.010 4.204
18 1.236 2.974 0.005 4.215
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.011 4.200
21 1.243 2.950 0.010 4.204
22 1.234 2.979 0.005 4.218
23 1.242 2.951 0.010 4.203
24 1.245 2.941 0.010 4.197
25 0.974 2.200 0.006 3.179
26 0.964 2.230 0.014 3.209
27 0.971 2.225 0.015 3.212
28 0.975 2.191 0.006 3.171
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.153 0.001 0.000 0.154
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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): 709.608
User time (sec): 632.135
System time (sec): 77.472
Elapsed time (sec): 712.602
Maximum memory used (kb): 1304948.
Average memory used (kb): N/A
Minor page faults: 397662
Major page faults: 0
Voluntary context switches: 13122