iterations/neb0_image04_iter67_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 12:00:42
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 1.11 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 35 1.10 36 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 0.640 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.503- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.600 0.775 0.492- 60 1.10 58 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 1.49 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.349- 45 1.49 44 1.51 27 1.73 25 1.74
11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.612 0.575 0.449- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.726 0.448- 24 1.66 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.442- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 68 1.50 67 1.50 29 1.72 28 1.76
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 0.563 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 1.66
22 0.632 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.67
24 0.695 0.769 0.463- 62 0.97 13 1.66
25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 49 1.02 48 1.02 11 1.72
27 0.462 0.556 0.349- 51 1.01 50 1.02 10 1.73
28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.653- 69 1.02 70 1.02 16 1.72
30 0.610 0.258 0.334- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.378- 1 1.10
32 0.219 0.579 0.342- 1 1.11
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 0.584 0.292- 20 0.97
42 0.372 0.560 0.264- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.470 0.425 0.404- 10 1.51
45 0.445 0.452 0.254- 10 1.49
46 0.339 0.373 0.438- 11 1.49
47 0.410 0.389 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.311- 27 1.02
51 0.464 0.580 0.408- 27 1.01
52 0.647 0.641 0.566- 4 1.10
53 0.686 0.622 0.482- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.557 0.574 0.576- 5 1.10
56 0.536 0.539 0.476- 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 0.803 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.49
66 0.567 0.364 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.50
68 0.554 0.296 0.578- 16 1.50
69 0.612 0.434 0.668- 29 1.02
70 0.632 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 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.211080080 0.527597070 0.318673500
0.262777940 0.396765820 0.271160560
0.132647750 0.456433630 0.220598180
0.651773360 0.639528390 0.493522190
0.556353950 0.580434360 0.503402050
0.599505390 0.775438010 0.492388220
0.264603810 0.489924910 0.276926190
0.164300020 0.536079540 0.238234650
0.355708950 0.540251330 0.353357800
0.443375920 0.474260390 0.349068860
0.370343960 0.422260700 0.478186570
0.611969930 0.575096700 0.448771360
0.647621640 0.725826330 0.447738340
0.640716920 0.421648500 0.442424780
0.575118900 0.321132140 0.371330170
0.570324110 0.365968550 0.566635020
0.276994340 0.521145830 0.177913690
0.304143690 0.511772690 0.347965180
0.188427420 0.562514480 0.143828880
0.128800240 0.596640940 0.266724810
0.605277890 0.583586300 0.339826560
0.631920780 0.500042210 0.470531590
0.643794100 0.713921400 0.337644790
0.694594160 0.768567760 0.463077070
0.389936720 0.476335290 0.394204850
0.341309950 0.460318010 0.563246880
0.462048650 0.556042120 0.349001950
0.594824800 0.370412510 0.460115240
0.605297020 0.385049700 0.653464780
0.609903460 0.258078680 0.333679190
0.199462950 0.499337190 0.377500770
0.219195660 0.578501250 0.342416610
0.251897880 0.543231920 0.148273210
0.257378820 0.373658640 0.336778420
0.294424790 0.377590320 0.244399290
0.236036500 0.380160740 0.226118640
0.106161820 0.462931150 0.170516050
0.117004140 0.439169240 0.282969660
0.154796750 0.416208860 0.197222890
0.169836120 0.585528380 0.101035150
0.100547350 0.583548560 0.292135350
0.372237700 0.560497070 0.263637050
0.355044790 0.598615820 0.415373660
0.469777350 0.425391700 0.404151010
0.445350020 0.452327540 0.254095050
0.339063910 0.372855480 0.438266650
0.410079700 0.388677130 0.516716000
0.309608030 0.476409930 0.552062630
0.357060320 0.490933530 0.607109330
0.489031870 0.568051760 0.310768870
0.463800560 0.580079580 0.408478660
0.647210750 0.640882100 0.566467390
0.686175290 0.622236950 0.481547630
0.618682690 0.624207810 0.315038030
0.557497840 0.574194830 0.576266550
0.536145140 0.539470910 0.475711060
0.539671980 0.627927310 0.488050530
0.598663560 0.825949370 0.463108140
0.601659760 0.781152790 0.565333520
0.567317660 0.751513910 0.477617790
0.650833640 0.751490570 0.299117850
0.694904830 0.802577510 0.509566490
0.651894200 0.416739960 0.345699370
0.679615830 0.400537520 0.497350810
0.533450570 0.289088100 0.404229310
0.566996750 0.363796410 0.291776960
0.532571570 0.414530540 0.573755110
0.553523790 0.296071520 0.578015010
0.611763210 0.433697190 0.668043850
0.632489110 0.356289600 0.666969590
0.634364210 0.268707850 0.288711240
0.618952530 0.219460050 0.373763080
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)
0.21108008 0.52759707 0.31867350
0.26277794 0.39676582 0.27116056
0.13264775 0.45643363 0.22059818
0.65177336 0.63952839 0.49352219
0.55635395 0.58043436 0.50340205
0.59950539 0.77543801 0.49238822
0.26460381 0.48992491 0.27692619
0.16430002 0.53607954 0.23823465
0.35570895 0.54025133 0.35335780
0.44337592 0.47426039 0.34906886
0.37034396 0.42226070 0.47818657
0.61196993 0.57509670 0.44877136
0.64762164 0.72582633 0.44773834
0.64071692 0.42164850 0.44242478
0.57511890 0.32113214 0.37133017
0.57032411 0.36596855 0.56663502
0.27699434 0.52114583 0.17791369
0.30414369 0.51177269 0.34796518
0.18842742 0.56251448 0.14382888
0.12880024 0.59664094 0.26672481
0.60527789 0.58358630 0.33982656
0.63192078 0.50004221 0.47053159
0.64379410 0.71392140 0.33764479
0.69459416 0.76856776 0.46307707
0.38993672 0.47633529 0.39420485
0.34130995 0.46031801 0.56324688
0.46204865 0.55604212 0.34900195
0.59482480 0.37041251 0.46011524
0.60529702 0.38504970 0.65346478
0.60990346 0.25807868 0.33367919
0.19946295 0.49933719 0.37750077
0.21919566 0.57850125 0.34241661
0.25189788 0.54323192 0.14827321
0.25737882 0.37365864 0.33677842
0.29442479 0.37759032 0.24439929
0.23603650 0.38016074 0.22611864
0.10616182 0.46293115 0.17051605
0.11700414 0.43916924 0.28296966
0.15479675 0.41620886 0.19722289
0.16983612 0.58552838 0.10103515
0.10054735 0.58354856 0.29213535
0.37223770 0.56049707 0.26363705
0.35504479 0.59861582 0.41537366
0.46977735 0.42539170 0.40415101
0.44535002 0.45232754 0.25409505
0.33906391 0.37285548 0.43826665
0.41007970 0.38867713 0.51671600
0.30960803 0.47640993 0.55206263
0.35706032 0.49093353 0.60710933
0.48903187 0.56805176 0.31076887
0.46380056 0.58007958 0.40847866
0.64721075 0.64088210 0.56646739
0.68617529 0.62223695 0.48154763
0.61868269 0.62420781 0.31503803
0.55749784 0.57419483 0.57626655
0.53614514 0.53947091 0.47571106
0.53967198 0.62792731 0.48805053
0.59866356 0.82594937 0.46310814
0.60165976 0.78115279 0.56533352
0.56731766 0.75151391 0.47761779
0.65083364 0.75149057 0.29911785
0.69490483 0.80257751 0.50956649
0.65189420 0.41673996 0.34569937
0.67961583 0.40053752 0.49735081
0.53345057 0.28908810 0.40422931
0.56699675 0.36379641 0.29177696
0.53257157 0.41453054 0.57375511
0.55352379 0.29607152 0.57801501
0.61176321 0.43369719 0.66804385
0.63248911 0.35628960 0.66696959
0.63436421 0.26870785 0.28871124
0.61895253 0.21946005 0.37376308
position of ions in cartesian coordinates (Angst):
6.33240240 10.55194140 4.78010250
7.88333820 7.93531640 4.06740840
3.97943250 9.12867260 3.30897270
19.55320080 12.79056780 7.40283285
16.69061850 11.60868720 7.55103075
17.98516170 15.50876020 7.38582330
7.93811430 9.79849820 4.15389285
4.92900060 10.72159080 3.57351975
10.67126850 10.80502660 5.30036700
13.30127760 9.48520780 5.23603290
11.11031880 8.44521400 7.17279855
18.35909790 11.50193400 6.73157040
19.42864920 14.51652660 6.71607510
19.22150760 8.43297000 6.63637170
17.25356700 6.42264280 5.56995255
17.10972330 7.31937100 8.49952530
8.30983020 10.42291660 2.66870535
9.12431070 10.23545380 5.21947770
5.65282260 11.25028960 2.15743320
3.86400720 11.93281880 4.00087215
18.15833670 11.67172600 5.09739840
18.95762340 10.00084420 7.05797385
19.31382300 14.27842800 5.06467185
20.83782480 15.37135520 6.94615605
11.69810160 9.52670580 5.91307275
10.23929850 9.20636020 8.44870320
13.86145950 11.12084240 5.23502925
17.84474400 7.40825020 6.90172860
18.15891060 7.70099400 9.80197170
18.29710380 5.16157360 5.00518785
5.98388850 9.98674380 5.66251155
6.57586980 11.57002500 5.13624915
7.55693640 10.86463840 2.22409815
7.72136460 7.47317280 5.05167630
8.83274370 7.55180640 3.66598935
7.08109500 7.60321480 3.39177960
3.18485460 9.25862300 2.55774075
3.51012420 8.78338480 4.24454490
4.64390250 8.32417720 2.95834335
5.09508360 11.71056760 1.51552725
3.01642050 11.67097120 4.38203025
11.16713100 11.20994140 3.95455575
10.65134370 11.97231640 6.23060490
14.09332050 8.50783400 6.06226515
13.36050060 9.04655080 3.81142575
10.17191730 7.45710960 6.57399975
12.30239100 7.77354260 7.75074000
9.28824090 9.52819860 8.28093945
10.71180960 9.81867060 9.10663995
14.67095610 11.36103520 4.66153305
13.91401680 11.60159160 6.12717990
19.41632250 12.81764200 8.49701085
20.58525870 12.44473900 7.22321445
18.56048070 12.48415620 4.72557045
16.72493520 11.48389660 8.64399825
16.08435420 10.78941820 7.13566590
16.19015940 12.55854620 7.32075795
17.95990680 16.51898740 6.94662210
18.04979280 15.62305580 8.48000280
17.01952980 15.03027820 7.16426685
19.52500920 15.02981140 4.48676775
20.84714490 16.05155020 7.64349735
19.55682600 8.33479920 5.18549055
20.38847490 8.01075040 7.46026215
16.00351710 5.78176200 6.06343965
17.00990250 7.27592820 4.37665440
15.97714710 8.29061080 8.60632665
16.60571370 5.92143040 8.67022515
18.35289630 8.67394380 10.02065775
18.97467330 7.12579200 10.00454385
19.03092630 5.37415700 4.33066860
18.56857590 4.38920100 5.60644620
--------------------------------------------------------------------------------------------------------
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 1417 (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) : 0.1448601E+04 (-0.4420682E+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 = 14380.62971898
-Hartree energ DENC = -19898.17109789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88183475
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01400400
eigenvalues EBANDS = -1103.60308670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.60132533 eV
energy without entropy = 1448.58732133 energy(sigma->0) = 1448.59665733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221364E+04 (-0.1144970E+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 = 14380.62971898
-Hartree energ DENC = -19898.17109789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88183475
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02617084
eigenvalues EBANDS = -2324.97932288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.23725599 eV
energy without entropy = 227.21108515 energy(sigma->0) = 227.22853238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5925844E+03 (-0.5892266E+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 = 14380.62971898
-Hartree energ DENC = -19898.17109789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88183475
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03459191
eigenvalues EBANDS = -2917.57217252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.34717257 eV
energy without entropy = -365.38176449 energy(sigma->0) = -365.35870321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6814482E+02 (-0.6790034E+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 = 14380.62971898
-Hartree energ DENC = -19898.17109789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88183475
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03835263
eigenvalues EBANDS = -2985.72075029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49198963 eV
energy without entropy = -433.53034226 energy(sigma->0) = -433.50477384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1516851E+01 (-0.1514399E+01)
number of electron 183.9999982 magnetization
augmentation part 8.2881798 magnetization
Broyden mixing:
rms(total) = 0.42650E+01 rms(broyden)= 0.42626E+01
rms(prec ) = 0.44251E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -19898.17109789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88183475
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03877571
eigenvalues EBANDS = -2987.23802420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00884046 eV
energy without entropy = -435.04761617 energy(sigma->0) = -435.02176570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596020E+02 (-0.1487278E+02)
number of electron 183.9999984 magnetization
augmentation part 6.3891756 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20327.00740233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19689781
PAW double counting = 10131.00710916 -9985.52133187
entropy T*S EENTRO = 0.03661391
eigenvalues EBANDS = -2532.63195400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04864275 eV
energy without entropy = -389.08525666 energy(sigma->0) = -389.06084739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472524E+01 (-0.1310481E+01)
number of electron 183.9999985 magnetization
augmentation part 6.0989880 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20469.67517198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39587041
PAW double counting = 15029.62240705 -14884.85660484
entropy T*S EENTRO = 0.02271872
eigenvalues EBANDS = -2393.95676294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57611901 eV
energy without entropy = -385.59883773 energy(sigma->0) = -385.58369192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1479071E+01 (-0.1881063E+00)
number of electron 183.9999984 magnetization
augmentation part 6.1930321 magnetization
Broyden mixing:
rms(total) = 0.43028E+00 rms(broyden)= 0.43022E+00
rms(prec ) = 0.45019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.2570 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20543.39818453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39985625
PAW double counting = 17259.15409099 -17114.59931790
entropy T*S EENTRO = 0.04597200
eigenvalues EBANDS = -2322.57088899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09704760 eV
energy without entropy = -384.14301960 energy(sigma->0) = -384.11237160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5341608E+00 (-0.1576396E+00)
number of electron 183.9999985 magnetization
augmentation part 6.1698360 magnetization
Broyden mixing:
rms(total) = 0.10951E+00 rms(broyden)= 0.10938E+00
rms(prec ) = 0.12914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.3231 1.0603 1.0603 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20625.89570106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48384960
PAW double counting = 18909.52335383 -18765.26510222
entropy T*S EENTRO = 0.02541139
eigenvalues EBANDS = -2243.30612293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56288682 eV
energy without entropy = -383.58829821 energy(sigma->0) = -383.57135728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6858928E-01 (-0.1189393E-01)
number of electron 183.9999985 magnetization
augmentation part 6.1564434 magnetization
Broyden mixing:
rms(total) = 0.82878E-01 rms(broyden)= 0.82852E-01
rms(prec ) = 0.99747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.2669 1.2915 0.8958 1.0353 1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20645.99461630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09219098
PAW double counting = 19025.06605983 -18880.79303944
entropy T*S EENTRO = 0.02998227
eigenvalues EBANDS = -2223.76629945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49429754 eV
energy without entropy = -383.52427981 energy(sigma->0) = -383.50429163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3836354E-01 (-0.1107749E-01)
number of electron 183.9999985 magnetization
augmentation part 6.1564055 magnetization
Broyden mixing:
rms(total) = 0.73980E-01 rms(broyden)= 0.73884E-01
rms(prec ) = 0.89036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2325
2.1617 1.6390 1.1309 1.1309 0.8611 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20662.09511164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33846166
PAW double counting = 19009.81932806 -18865.47533886
entropy T*S EENTRO = 0.04311164
eigenvalues EBANDS = -2207.95780945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45593399 eV
energy without entropy = -383.49904564 energy(sigma->0) = -383.47030454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1169002E-01 (-0.1309976E-01)
number of electron 183.9999984 magnetization
augmentation part 6.1531631 magnetization
Broyden mixing:
rms(total) = 0.88216E-01 rms(broyden)= 0.88035E-01
rms(prec ) = 0.10094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
2.1176 2.1176 1.0749 1.0749 0.7674 0.7674 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20673.38506685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52633329
PAW double counting = 18998.91597284 -18854.53591385
entropy T*S EENTRO = 0.04001515
eigenvalues EBANDS = -2196.87700914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44424398 eV
energy without entropy = -383.48425913 energy(sigma->0) = -383.45758236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1400821E-01 (-0.1380460E-01)
number of electron 183.9999985 magnetization
augmentation part 6.1527132 magnetization
Broyden mixing:
rms(total) = 0.52790E-01 rms(broyden)= 0.52533E-01
rms(prec ) = 0.65005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.3000 2.3000 1.1205 1.1205 0.8624 0.7221 0.4085 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20682.89916302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69201598
PAW double counting = 18992.56057142 -18848.16146377
entropy T*S EENTRO = 0.04309499
eigenvalues EBANDS = -2187.53671593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43023577 eV
energy without entropy = -383.47333076 energy(sigma->0) = -383.44460077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2657274E-02 (-0.9078285E-02)
number of electron 183.9999984 magnetization
augmentation part 6.1499078 magnetization
Broyden mixing:
rms(total) = 0.70960E-01 rms(broyden)= 0.70785E-01
rms(prec ) = 0.81469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.6219 2.6219 1.0946 1.0946 0.9539 0.9539 0.8566 0.3563 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20692.79251095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86060787
PAW double counting = 18993.79891964 -18849.38232891
entropy T*S EENTRO = 0.04150630
eigenvalues EBANDS = -2177.82519703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42757850 eV
energy without entropy = -383.46908480 energy(sigma->0) = -383.44141393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6001850E-02 (-0.3580693E-02)
number of electron 183.9999985 magnetization
augmentation part 6.1487050 magnetization
Broyden mixing:
rms(total) = 0.31563E-01 rms(broyden)= 0.31466E-01
rms(prec ) = 0.37785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
3.2149 2.5613 1.1330 1.1330 1.1414 1.1414 0.9464 0.4687 0.4687 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20708.60216918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08589046
PAW double counting = 18978.56870262 -18834.12721611
entropy T*S EENTRO = 0.04122267
eigenvalues EBANDS = -2162.25943169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42157665 eV
energy without entropy = -383.46279932 energy(sigma->0) = -383.43531754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7280026E-02 (-0.8719553E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1477947 magnetization
Broyden mixing:
rms(total) = 0.13144E-01 rms(broyden)= 0.13082E-01
rms(prec ) = 0.17898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
3.5252 2.4896 1.2136 1.2136 1.1474 1.1474 1.1109 0.8550 0.5080 0.4412
0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20719.31144054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18012905
PAW double counting = 18951.69652608 -18807.24165876
entropy T*S EENTRO = 0.04175129
eigenvalues EBANDS = -2151.66558838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42885667 eV
energy without entropy = -383.47060796 energy(sigma->0) = -383.44277377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9686457E-02 (-0.3656155E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1469468 magnetization
Broyden mixing:
rms(total) = 0.13036E-01 rms(broyden)= 0.13007E-01
rms(prec ) = 0.16034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
4.0458 2.4625 1.9824 1.1560 1.1560 1.0936 1.0936 0.9002 0.9002 0.5835
0.4034 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20725.65017756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22973134
PAW double counting = 18944.28517802 -18799.82825083
entropy T*S EENTRO = 0.04204401
eigenvalues EBANDS = -2145.38849269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43854313 eV
energy without entropy = -383.48058714 energy(sigma->0) = -383.45255780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1024412E-01 (-0.1352808E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1471929 magnetization
Broyden mixing:
rms(total) = 0.11425E-01 rms(broyden)= 0.11415E-01
rms(prec ) = 0.13263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
5.1619 2.6209 2.3599 1.1764 1.1764 1.1653 1.1063 1.1063 0.8679 0.8679
0.5408 0.4146 0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20731.76907884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25886754
PAW double counting = 18939.23495076 -18794.77631255
entropy T*S EENTRO = 0.04291825
eigenvalues EBANDS = -2139.31155699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44878725 eV
energy without entropy = -383.49170550 energy(sigma->0) = -383.46309333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8614612E-02 (-0.1204561E-03)
number of electron 183.9999985 magnetization
augmentation part 6.1470576 magnetization
Broyden mixing:
rms(total) = 0.65524E-02 rms(broyden)= 0.65337E-02
rms(prec ) = 0.76803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
5.6826 2.7356 2.3893 1.1449 1.1449 1.3610 1.1688 1.1688 0.8842 0.8842
0.8300 0.5641 0.4090 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20735.79731972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27069833
PAW double counting = 18937.88282188 -18793.42229116
entropy T*S EENTRO = 0.04320914
eigenvalues EBANDS = -2135.30594491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45740186 eV
energy without entropy = -383.50061100 energy(sigma->0) = -383.47180491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5743123E-02 (-0.5042420E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1472513 magnetization
Broyden mixing:
rms(total) = 0.31243E-02 rms(broyden)= 0.31111E-02
rms(prec ) = 0.39304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
6.1813 2.8339 2.4600 1.2076 1.2076 1.2787 1.1951 1.1951 0.9158 0.9158
0.8829 0.8829 0.5556 0.4102 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20736.99386398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26809936
PAW double counting = 18941.39954434 -18796.93858562
entropy T*S EENTRO = 0.04361699
eigenvalues EBANDS = -2134.11338065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46314499 eV
energy without entropy = -383.50676198 energy(sigma->0) = -383.47768398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3601110E-02 (-0.1525083E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1469694 magnetization
Broyden mixing:
rms(total) = 0.26341E-02 rms(broyden)= 0.26295E-02
rms(prec ) = 0.32999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
6.7183 3.2843 2.3942 1.5654 1.2332 1.2332 1.3578 1.3578 0.9966 0.9966
0.8909 0.8909 0.8126 0.5574 0.4100 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20737.74242399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26765536
PAW double counting = 18945.12722111 -18800.66659437
entropy T*S EENTRO = 0.04401471
eigenvalues EBANDS = -2133.36804350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46674610 eV
energy without entropy = -383.51076080 energy(sigma->0) = -383.48141766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4245132E-02 (-0.2586018E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1469373 magnetization
Broyden mixing:
rms(total) = 0.21543E-02 rms(broyden)= 0.21478E-02
rms(prec ) = 0.25890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
7.0047 3.3795 2.3483 1.8890 1.2078 1.2078 1.3267 1.3267 0.9199 0.9199
0.9216 0.9216 0.7622 0.7622 0.3855 0.4099 0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.30022356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25985570
PAW double counting = 18948.79598216 -18804.33519606
entropy T*S EENTRO = 0.04471114
eigenvalues EBANDS = -2132.80754520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47099123 eV
energy without entropy = -383.51570237 energy(sigma->0) = -383.48589494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1097095E-02 (-0.1020391E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1468954 magnetization
Broyden mixing:
rms(total) = 0.19779E-02 rms(broyden)= 0.19758E-02
rms(prec ) = 0.24211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
7.0080 3.3878 2.3430 1.8495 1.2070 1.2070 1.3485 1.3485 0.9226 0.9226
0.9258 0.9258 0.7335 0.7335 0.5604 0.4099 0.3855 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.41911041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25812312
PAW double counting = 18949.16071534 -18804.69976988
entropy T*S EENTRO = 0.04521192
eigenvalues EBANDS = -2132.68868298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47208832 eV
energy without entropy = -383.51730024 energy(sigma->0) = -383.48715896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1805693E-03 (-0.1367755E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1469061 magnetization
Broyden mixing:
rms(total) = 0.18956E-02 rms(broyden)= 0.18952E-02
rms(prec ) = 0.23543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
7.0194 3.4067 2.3289 1.9681 1.2039 1.2039 1.3124 1.3124 0.9731 0.9731
0.8713 0.8713 0.7580 0.7580 0.5592 0.4099 0.3855 0.3473 0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.42560916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25759671
PAW double counting = 18949.03313288 -18804.57222463
entropy T*S EENTRO = 0.04535280
eigenvalues EBANDS = -2132.68194206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47226889 eV
energy without entropy = -383.51762169 energy(sigma->0) = -383.48738649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8688413E-04 (-0.2079314E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1469081 magnetization
Broyden mixing:
rms(total) = 0.20309E-02 rms(broyden)= 0.20307E-02
rms(prec ) = 0.25172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
7.1304 3.4583 2.4398 2.2752 2.2752 1.4781 1.1865 1.1865 1.1196 1.1196
0.9554 0.9554 0.8701 0.8264 0.8264 0.3855 0.4099 0.5579 0.6656 0.6656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.43325921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25756698
PAW double counting = 18949.11214028 -18804.65126074
entropy T*S EENTRO = 0.04543307
eigenvalues EBANDS = -2132.67440073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47235578 eV
energy without entropy = -383.51778884 energy(sigma->0) = -383.48750013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) : 0.7838940E-04 (-0.2196593E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1469782 magnetization
Broyden mixing:
rms(total) = 0.25623E-02 rms(broyden)= 0.25589E-02
rms(prec ) = 0.28960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
7.3852 4.1293 3.6177 2.4677 2.4677 1.1812 1.1812 1.1838 1.1838 1.0591
1.0591 1.0630 0.7481 0.7481 0.8697 0.8697 0.7672 0.3855 0.4100 0.5550
0.6089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.45103617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25702737
PAW double counting = 18949.54009256 -18805.07895062
entropy T*S EENTRO = 0.04458622
eigenvalues EBANDS = -2132.65542132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47227739 eV
energy without entropy = -383.51686360 energy(sigma->0) = -383.48713946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1951734E-03 (-0.1091142E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1469691 magnetization
Broyden mixing:
rms(total) = 0.28804E-02 rms(broyden)= 0.28762E-02
rms(prec ) = 0.31682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
7.3684 4.7207 3.6726 2.4492 2.4492 1.1941 1.1941 0.8111 0.8111 1.2036
1.2036 1.1042 1.0038 1.0038 0.8771 0.8771 0.7950 0.3855 0.4099 0.5582
0.5768 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.53544879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25741325
PAW double counting = 18950.30139365 -18805.84012770
entropy T*S EENTRO = 0.04370317
eigenvalues EBANDS = -2132.57083071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47247256 eV
energy without entropy = -383.51617573 energy(sigma->0) = -383.48704028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9476316E-04 (-0.5777434E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1468894 magnetization
Broyden mixing:
rms(total) = 0.26871E-02 rms(broyden)= 0.26860E-02
rms(prec ) = 0.29750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
7.3923 5.7195 3.7695 2.4513 2.4513 1.2062 1.2062 1.2516 1.2516 0.8725
0.8725 1.0526 0.9718 0.9718 0.8634 0.8634 0.7318 0.7318 0.3855 0.4100
0.5567 0.6385 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.55279992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25752702
PAW double counting = 18950.21870972 -18805.75757307
entropy T*S EENTRO = 0.04333398
eigenvalues EBANDS = -2132.55318963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47256732 eV
energy without entropy = -383.51590130 energy(sigma->0) = -383.48701198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2155261E-03 (-0.2475349E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1469302 magnetization
Broyden mixing:
rms(total) = 0.26627E-02 rms(broyden)= 0.26610E-02
rms(prec ) = 0.29368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7550
8.3481 7.5478 3.9096 2.4518 2.4518 1.3452 1.3452 1.3967 1.3967 1.0566
1.0566 0.8540 0.8540 1.0236 0.9968 0.9968 0.8585 0.8585 0.8179 0.3855
0.4100 0.5575 0.6008 0.6008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.57958763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25693072
PAW double counting = 18949.95923007 -18805.49812874
entropy T*S EENTRO = 0.04269520
eigenvalues EBANDS = -2132.52534704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47278285 eV
energy without entropy = -383.51547805 energy(sigma->0) = -383.48701458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.6706039E-03 (-0.5244686E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1469686 magnetization
Broyden mixing:
rms(total) = 0.24353E-02 rms(broyden)= 0.24252E-02
rms(prec ) = 0.25907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
7.5645 7.1124 3.9567 2.4470 2.4470 1.3353 1.3353 1.4251 1.4251 0.8336
0.8336 1.0367 1.0367 1.0152 0.9909 0.9909 0.8815 0.8815 0.8359 0.3855
0.4100 0.5574 0.6104 0.6104 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.67801535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25651061
PAW double counting = 18948.95524506 -18804.49425131
entropy T*S EENTRO = 0.04065962
eigenvalues EBANDS = -2132.42502666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47345345 eV
energy without entropy = -383.51411307 energy(sigma->0) = -383.48700666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1408308E-03 (-0.2052659E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1469103 magnetization
Broyden mixing:
rms(total) = 0.23287E-02 rms(broyden)= 0.23248E-02
rms(prec ) = 0.25428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
7.7688 3.5139 3.5139 4.1695 2.6245 2.6245 1.9181 1.2341 1.2341 0.8823
0.8823 1.2061 1.2061 0.9217 0.9217 1.0010 0.9017 0.9017 0.8705 0.7915
0.7915 0.3855 0.4100 0.5575 0.5866 0.5866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.66665415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25625389
PAW double counting = 18948.78119937 -18804.32028591
entropy T*S EENTRO = 0.04163285
eigenvalues EBANDS = -2132.43716491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47359428 eV
energy without entropy = -383.51522714 energy(sigma->0) = -383.48747190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4713272E-03 (-0.4644420E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1467903 magnetization
Broyden mixing:
rms(total) = 0.20597E-02 rms(broyden)= 0.20476E-02
rms(prec ) = 0.22285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
7.9728 4.1042 4.1042 4.3858 2.5740 2.5740 1.7355 1.6268 1.2220 1.2220
0.9090 0.9090 1.1005 1.1005 0.9681 0.9681 0.8557 0.8557 0.8344 0.8344
0.3855 0.4100 0.5574 0.7182 0.7182 0.5950 0.5950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.67398413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25511411
PAW double counting = 18947.84875109 -18803.38783480
entropy T*S EENTRO = 0.04345981
eigenvalues EBANDS = -2132.43099628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47406561 eV
energy without entropy = -383.51752543 energy(sigma->0) = -383.48855222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1446437E-03 (-0.2361072E-04)
number of electron 183.9999985 magnetization
augmentation part 6.1468954 magnetization
Broyden mixing:
rms(total) = 0.20308E-02 rms(broyden)= 0.20253E-02
rms(prec ) = 0.21815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
8.0080 4.5155 4.5155 4.4384 2.5973 2.5973 1.9673 1.4536 1.2164 1.2164
0.9129 0.9129 1.0763 1.0763 0.9629 0.9629 0.8821 0.8821 0.8797 0.7008
0.7008 0.7609 0.5573 0.6044 0.6044 0.3855 0.4100 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.67739905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25457847
PAW double counting = 18948.15874524 -18803.69775571
entropy T*S EENTRO = 0.04433052
eigenvalues EBANDS = -2132.42813430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47421026 eV
energy without entropy = -383.51854078 energy(sigma->0) = -383.48898710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.3093304E-04 (-0.9958933E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1468699 magnetization
Broyden mixing:
rms(total) = 0.29330E-02 rms(broyden)= 0.29242E-02
rms(prec ) = 0.31895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
8.0323 4.1316 4.1316 4.4615 2.5864 2.5864 1.9632 1.4828 1.2180 1.2180
0.9057 0.9057 0.3072 1.0713 1.0713 0.9687 0.9687 0.8881 0.8881 0.7033
0.7033 0.8228 0.8228 0.6052 0.6052 0.3855 0.4100 0.5573 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.66734813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25442741
PAW double counting = 18947.98634332 -18803.52537906
entropy T*S EENTRO = 0.04567306
eigenvalues EBANDS = -2132.43938236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47424119 eV
energy without entropy = -383.51991425 energy(sigma->0) = -383.48946554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2057046E-04 (-0.5836836E-05)
number of electron 183.9999985 magnetization
augmentation part 6.1468727 magnetization
Broyden mixing:
rms(total) = 0.31216E-02 rms(broyden)= 0.31213E-02
rms(prec ) = 0.32987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
8.0463 4.3549 4.3549 4.4780 2.5944 2.5944 1.8783 1.5704 1.2135 1.2135
0.3058 0.8721 0.8721 1.0717 1.0717 0.9856 0.9856 0.8916 0.8385 0.8385
0.6312 0.6312 0.7138 0.7138 0.3855 0.4100 0.5576 0.5947 0.5947 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.67381795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25451067
PAW double counting = 18947.98891021 -18803.52796292
entropy T*S EENTRO = 0.04527928
eigenvalues EBANDS = -2132.43260562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47426176 eV
energy without entropy = -383.51954104 energy(sigma->0) = -383.48935485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.2118959E-05 (-0.5021608E-06)
number of electron 183.9999985 magnetization
augmentation part 6.1468727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14380.62971898
-Hartree energ DENC = -20738.66731242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25444558
PAW double counting = 18947.91078674 -18803.44981806
entropy T*S EENTRO = 0.04581229
eigenvalues EBANDS = -2132.43959835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47425964 eV
energy without entropy = -383.52007193 energy(sigma->0) = -383.48953040
--------------------------------------------------------------------------------------------------------
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 -57.5570 2 -57.4042 3 -57.9518 4 -57.6601 5 -57.5276
6 -58.0356 7 -93.0321 8 -93.4945 9 -93.0131 10 -92.7500
11 -92.7460 12 -93.1699 13 -93.5819 14 -93.1408 15 -92.8289
16 -92.8406 17 -79.3557 18 -79.6662 19 -80.4136 20 -80.2157
21 -79.5643 22 -79.8120 23 -80.5125 24 -80.2997 25 -71.9363
26 -72.1961 27 -72.1959 28 -71.9464 29 -72.3223 30 -72.2931
31 -41.6845 32 -41.5829 33 -43.4141 34 -41.2084 35 -41.1682
36 -41.2687 37 -41.7482 38 -41.7836 39 -41.7134 40 -44.7788
41 -44.7072 42 -39.6930 43 -39.7370 44 -39.6131 45 -39.7592
46 -39.7044 47 -39.8111 48 -42.8931 49 -42.9385 50 -42.8235
51 -42.9468 52 -41.7943 53 -41.6957 54 -43.6111 55 -41.3698
56 -41.2932 57 -41.4530 58 -41.8168 59 -41.8520 60 -41.7938
61 -44.8233 62 -44.6833 63 -39.9354 64 -39.8548 65 -39.8552
66 -39.8511 67 -39.7316 68 -39.8144 69 -43.0622 70 -43.0423
71 -42.9817 72 -43.0368
E-fermi : -5.1583 XC(G=0): -1.0615 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -24.9972 2.00000
3 -24.5063 2.00000
4 -24.4468 2.00000
5 -24.1816 2.00000
6 -24.0343 2.00000
7 -23.6733 2.00000
8 -23.5088 2.00000
9 -20.5645 2.00000
10 -20.5142 2.00000
11 -20.3802 2.00000
12 -20.3096 2.00000
13 -19.5612 2.00000
14 -19.4826 2.00000
15 -17.2989 2.00000
16 -17.2128 2.00000
17 -16.8155 2.00000
18 -16.6868 2.00000
19 -16.3953 2.00000
20 -16.2668 2.00000
21 -13.7183 2.00000
22 -13.5784 2.00000
23 -13.3867 2.00000
24 -13.1900 2.00000
25 -12.7913 2.00000
26 -12.7852 2.00000
27 -12.5581 2.00000
28 -12.4917 2.00000
29 -12.2955 2.00000
30 -12.0943 2.00000
31 -11.7526 2.00000
32 -11.5873 2.00000
33 -11.4514 2.00000
34 -11.4088 2.00000
35 -11.3231 2.00000
36 -11.2539 2.00000
37 -10.5802 2.00000
38 -10.5042 2.00000
39 -10.2632 2.00000
40 -10.1596 2.00000
41 -10.0119 2.00000
42 -9.9147 2.00000
43 -9.8545 2.00000
44 -9.7665 2.00000
45 -9.6595 2.00000
46 -9.6374 2.00000
47 -9.5376 2.00000
48 -9.4870 2.00000
49 -9.4077 2.00000
50 -9.3350 2.00000
51 -9.2823 2.00000
52 -9.2143 2.00000
53 -9.1223 2.00000
54 -9.0779 2.00000
55 -9.0595 2.00000
56 -8.9177 2.00000
57 -8.8084 2.00000
58 -8.6885 2.00000
59 -8.6473 2.00000
60 -8.6153 2.00000
61 -8.4918 2.00000
62 -8.4254 2.00000
63 -8.2367 2.00000
64 -8.1775 2.00000
65 -8.1090 2.00000
66 -8.0473 2.00000
67 -7.9229 2.00000
68 -7.8923 2.00000
69 -7.8690 2.00000
70 -7.7759 2.00000
71 -7.5549 2.00000
72 -7.4706 2.00000
73 -7.4679 2.00000
74 -7.3422 2.00000
75 -7.2143 2.00000
76 -7.1244 2.00000
77 -7.0912 2.00000
78 -7.0104 2.00000
79 -6.8977 2.00000
80 -6.8112 2.00000
81 -6.7904 2.00000
82 -6.7024 2.00000
83 -6.6918 2.00000
84 -6.5377 2.00000
85 -6.1082 2.00000
86 -6.0475 2.00000
87 -5.9187 2.00000
88 -5.8400 2.00002
89 -5.5115 2.03155
90 -5.3871 2.06870
91 -5.3255 1.99748
92 -5.2934 1.90226
93 -0.8406 -0.00000
94 -0.7364 -0.00000
95 -0.3853 -0.00000
96 -0.3072 -0.00000
97 -0.1949 -0.00000
98 -0.1165 -0.00000
99 -0.0310 -0.00000
100 -0.0092 -0.00000
101 0.1674 0.00000
102 0.2318 0.00000
103 0.2754 0.00000
104 0.3499 0.00000
105 0.3601 0.00000
106 0.4030 0.00000
107 0.5028 0.00000
108 0.5110 0.00000
109 0.5591 0.00000
110 0.6029 0.00000
111 0.6371 0.00000
112 0.6404 0.00000
113 0.6471 0.00000
114 0.6939 0.00000
115 0.7241 0.00000
116 0.7572 0.00000
117 0.8048 0.00000
118 0.8110 0.00000
119 0.8241 0.00000
120 0.8457 0.00000
121 0.8907 0.00000
122 0.8950 0.00000
123 0.9364 0.00000
124 1.0107 0.00000
125 1.0342 0.00000
126 1.0610 0.00000
127 1.0717 0.00000
128 1.0959 0.00000
129 1.1147 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 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.270 -3.083 0.099 0.197 -0.034 0.015 0.031 -0.006
-3.083 1.335 -0.075 -0.156 0.034 -0.008 -0.017 0.004
0.099 -0.075 1.590 -0.000 -0.006 0.137 -0.003 0.005
0.197 -0.156 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.034 0.034 -0.006 0.002 1.606 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 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 4936.70790 3996.10220 5447.80697 630.43023 -456.41482 1309.93937
Hartree 6923.47797 6124.45226 7690.75812 540.53246 -389.79274 1273.71783
E(xc) -723.88059 -724.14485 -724.00630 0.22821 -0.29545 -0.14105
Local -13849.87925-12109.90982-15107.51290 -1165.12502 825.96041 -2588.01213
n-local -65.52652 -62.86177 -64.10862 -0.24809 0.31087 -1.52405
augment 10.92998 10.22305 10.00529 -0.30898 1.41705 0.00213
Kinetic 2745.83602 2742.09917 2723.16367 -5.09988 18.72639 6.52139
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5717459 -11.2770175 -11.1310137 0.4089355 -0.0882797 0.5034829
in kB -1.7039594 -2.0075313 -1.9815398 0.0727986 -0.0157155 0.0896299
external PRESSURE = -1.8976768 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
-----------------------------------------------------------------------------------------------
0.982E+02 -.318E+02 -.106E+03 -.970E+02 0.305E+02 0.103E+03 -.119E+01 0.137E+01 0.327E+01 0.425E-02 -.131E-02 0.127E-02
0.570E+02 0.184E+03 0.254E+02 -.566E+02 -.181E+03 -.251E+02 -.373E+00 -.298E+01 -.352E+00 0.392E-02 0.186E-02 0.168E-02
0.154E+03 0.112E+03 0.253E+02 -.152E+03 -.110E+03 -.251E+02 -.172E+01 -.256E+01 -.221E+00 0.315E-02 0.259E-03 0.499E-03
-.135E+03 -.289E+02 -.101E+03 0.132E+03 0.291E+02 0.982E+02 0.242E+01 -.200E+00 0.265E+01 -.210E-02 0.234E-02 -.364E-02
0.750E+02 -.592E+02 -.102E+03 -.721E+02 0.589E+02 0.100E+03 -.291E+01 0.201E+00 0.115E+01 -.656E-02 0.279E-02 -.700E-02
0.546E+02 -.149E+03 -.614E+02 -.524E+02 0.147E+03 0.601E+02 -.216E+01 0.175E+01 0.129E+01 -.200E-02 0.509E-03 -.162E-03
0.827E+02 0.558E+02 -.795E+00 -.850E+02 -.576E+02 -.570E+00 0.232E+01 0.176E+01 0.140E+01 0.481E-02 -.687E-03 0.189E-02
0.116E+03 0.225E+02 -.199E+02 -.116E+03 -.254E+02 0.217E+02 0.851E-01 0.289E+01 -.182E+01 0.298E-02 -.716E-03 0.616E-03
-.217E+02 -.161E+03 0.234E+02 0.233E+02 0.163E+03 -.247E+02 -.158E+01 -.228E+01 0.133E+01 0.386E-02 -.729E-02 0.414E-02
-.538E+02 0.999E+02 0.773E+02 0.553E+02 -.100E+03 -.778E+02 -.140E+01 0.376E+00 0.613E+00 -.937E-02 -.203E-02 0.407E-03
0.146E+02 0.162E+03 -.775E+02 -.149E+02 -.165E+03 0.788E+02 0.268E+00 0.228E+01 -.150E+01 -.339E-02 0.889E-02 -.455E-03
-.435E+02 -.502E+02 -.483E+02 0.413E+02 0.530E+02 0.492E+02 0.215E+01 -.284E+01 -.831E+00 -.261E-02 0.249E-03 -.661E-02
-.392E+02 -.888E+02 -.547E+02 0.374E+02 0.884E+02 0.572E+02 0.171E+01 0.376E+00 -.249E+01 -.228E-02 0.339E-03 -.974E-03
-.206E+03 0.103E+03 0.510E+02 0.208E+03 -.106E+03 -.525E+02 -.209E+01 0.224E+01 0.155E+01 -.611E-02 -.445E-02 -.227E-01
0.522E+02 0.992E+02 0.878E+02 -.541E+02 -.997E+02 -.896E+02 0.209E+01 0.451E+00 0.180E+01 0.749E-02 -.844E-02 -.900E-02
0.745E+02 0.112E+03 -.996E+02 -.760E+02 -.113E+03 0.101E+03 0.128E+01 0.111E+00 -.202E+01 -.301E-01 -.790E-02 -.533E-01
-.845E+02 -.550E+02 0.265E+03 0.120E+03 0.500E+02 -.277E+03 -.355E+02 0.502E+01 0.114E+02 0.528E-02 -.263E-02 0.293E-02
0.765E+02 -.609E+02 -.105E+03 -.837E+02 0.588E+02 0.122E+03 0.721E+01 0.217E+01 -.176E+02 0.102E-01 -.364E-02 0.614E-02
0.645E+02 -.114E+03 0.242E+03 -.305E+02 0.105E+03 -.240E+03 -.339E+02 0.860E+01 -.155E+01 0.413E-02 -.223E-02 0.104E-03
0.233E+03 -.228E+03 -.547E+02 -.217E+03 0.262E+03 0.469E+02 -.158E+02 -.336E+02 0.777E+01 0.293E-02 -.156E-02 0.138E-02
-.145E+02 0.165E+02 0.285E+03 -.450E+01 -.440E+02 -.302E+03 0.191E+02 0.275E+02 0.165E+02 -.567E-02 -.262E-02 -.534E-02
-.216E+03 0.464E+02 -.787E+02 0.222E+03 -.447E+02 0.928E+02 -.651E+01 -.174E+01 -.141E+02 -.478E-02 0.530E-02 -.229E-01
-.884E+02 -.113E+03 0.252E+03 0.792E+02 0.791E+02 -.258E+03 0.919E+01 0.335E+02 0.543E+01 -.263E-02 -.752E-03 -.258E-02
-.306E+03 -.178E+03 -.250E+02 0.332E+03 0.166E+03 0.910E+00 -.262E+02 0.123E+02 0.243E+02 -.270E-02 0.174E-02 0.752E-04
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0.957E+02 0.408E+02 -.203E+03 -.946E+02 -.559E+02 0.206E+03 -.127E+01 0.151E+02 -.320E+01 -.421E-03 -.165E-02 -.520E-02
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0.439E+02 0.273E+02 -.722E+02 -.455E+02 -.299E+02 0.764E+02 0.162E+01 0.265E+01 -.423E+01 0.113E-02 -.862E-04 0.291E-03
0.873E+01 -.741E+02 -.422E+02 -.757E+01 0.789E+02 0.439E+02 -.117E+01 -.484E+01 -.175E+01 0.973E-03 -.629E-03 0.348E-03
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0.717E+02 0.141E+02 0.470E+02 -.756E+02 -.135E+02 -.506E+02 0.387E+01 -.581E+00 0.367E+01 0.743E-03 0.145E-04 0.127E-03
0.567E+02 0.402E+02 -.476E+02 -.590E+02 -.419E+02 0.521E+02 0.228E+01 0.174E+01 -.450E+01 0.674E-03 0.141E-03 0.139E-03
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0.650E+02 -.606E+02 0.930E+02 -.697E+02 0.647E+02 -.988E+02 0.467E+01 -.406E+01 0.569E+01 0.710E-03 -.358E-03 -.728E-04
0.113E+03 0.186E+01 -.447E+02 -.121E+03 -.393E+01 0.481E+02 0.745E+01 0.203E+01 -.334E+01 0.583E-03 -.432E-04 0.246E-03
-.110E+02 -.350E+02 0.488E+02 0.120E+02 0.359E+02 -.516E+02 -.105E+01 -.882E+00 0.285E+01 0.151E-03 -.139E-02 0.107E-02
0.830E+01 -.626E+02 -.280E+02 -.834E+01 0.650E+02 0.299E+02 0.359E-01 -.242E+01 -.192E+01 0.204E-03 -.224E-02 0.136E-03
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-.652E+01 0.256E+02 0.556E+02 0.661E+01 -.266E+02 -.586E+02 -.118E+00 0.917E+00 0.295E+01 -.103E-02 0.138E-03 0.114E-02
0.261E+02 0.600E+02 -.196E+01 -.281E+02 -.622E+02 0.716E+00 0.194E+01 0.207E+01 0.125E+01 0.878E-03 0.250E-02 0.681E-03
-.171E+02 0.435E+02 -.317E+02 0.196E+02 -.449E+02 0.330E+02 -.251E+01 0.144E+01 -.123E+01 -.259E-02 0.217E-02 -.180E-02
0.862E+02 -.185E+02 -.261E+02 -.930E+02 0.207E+02 0.250E+02 0.675E+01 -.218E+01 0.114E+01 0.423E-02 -.136E-02 -.148E-03
-.183E+02 -.437E+02 -.788E+02 0.217E+02 0.481E+02 0.836E+02 -.336E+01 -.428E+01 -.476E+01 -.233E-02 -.251E-02 -.385E-02
-.487E+02 -.341E+02 0.620E+02 0.542E+02 0.359E+02 -.661E+02 -.560E+01 -.173E+01 0.407E+01 -.827E-03 -.920E-03 -.657E-03
0.383E+01 -.595E+02 -.590E+02 -.349E+01 0.631E+02 0.655E+02 -.282E+00 -.350E+01 -.633E+01 -.171E-02 -.966E-03 -.101E-03
-.213E+02 -.107E+02 -.855E+02 0.207E+02 0.108E+02 0.908E+02 0.617E+00 -.849E-01 -.523E+01 -.414E-03 0.127E-02 -.855E-03
-.946E+02 0.151E+02 -.739E+01 0.995E+02 -.168E+02 0.655E+01 -.497E+01 0.169E+01 0.816E+00 -.469E-03 0.639E-03 -.954E-03
-.378E+02 -.609E+02 0.777E+02 0.410E+02 0.675E+02 -.809E+02 -.323E+01 -.663E+01 0.325E+01 -.687E-03 -.136E-03 -.883E-03
0.114E+02 -.780E+01 -.829E+02 -.113E+02 0.718E+01 0.882E+02 -.111E+00 0.630E+00 -.533E+01 -.196E-02 0.191E-02 -.143E-02
0.413E+02 0.280E+02 0.518E+00 -.444E+02 -.320E+02 -.249E+01 0.298E+01 0.404E+01 0.203E+01 -.229E-02 -.136E-03 -.237E-02
0.430E+02 -.635E+02 -.854E+01 -.455E+02 0.681E+02 0.743E+01 0.248E+01 -.463E+01 0.112E+01 -.163E-02 0.590E-03 -.119E-02
0.114E+02 -.819E+02 0.141E+02 -.116E+02 0.868E+02 -.162E+02 0.182E+00 -.492E+01 0.212E+01 -.514E-03 0.564E-03 -.180E-03
0.416E+01 -.357E+02 -.733E+02 -.392E+01 0.363E+02 0.786E+02 -.239E+00 -.576E+00 -.531E+01 -.474E-03 0.422E-03 0.589E-03
0.621E+02 -.148E+02 -.222E+00 -.669E+02 0.125E+02 -.865E+00 0.477E+01 0.230E+01 0.108E+01 -.111E-02 -.123E-03 -.276E-03
-.330E+02 -.886E+02 0.876E+02 0.348E+02 0.949E+02 -.927E+02 -.180E+01 -.627E+01 0.510E+01 -.277E-03 0.335E-03 -.847E-03
-.370E+02 -.881E+02 -.729E+02 0.373E+02 0.937E+02 0.785E+02 -.323E+00 -.574E+01 -.578E+01 -.190E-03 0.103E-02 0.779E-03
-.465E+02 0.150E+02 0.516E+02 0.473E+02 -.151E+02 -.546E+02 -.705E+00 0.152E+00 0.300E+01 -.184E-02 -.218E-02 -.118E-02
-.713E+02 0.264E+02 -.192E+02 0.738E+02 -.273E+02 0.209E+02 -.243E+01 0.865E+00 -.172E+01 0.116E-02 -.419E-03 -.646E-02
0.368E+02 0.442E+02 -.276E-01 -.395E+02 -.456E+02 0.104E+01 0.263E+01 0.135E+01 -.984E+00 0.189E-02 -.145E-03 -.332E-02
0.634E+01 0.134E+01 0.526E+02 -.689E+01 0.488E+00 -.551E+02 0.540E+00 -.179E+01 0.251E+01 0.674E-03 -.247E-02 0.728E-03
0.366E+02 -.202E+01 -.281E+02 -.389E+02 0.396E+01 0.283E+02 0.234E+01 -.196E+01 -.218E+00 -.738E-02 0.195E-02 -.712E-02
0.176E+02 0.576E+02 -.249E+02 -.186E+02 -.604E+02 0.252E+02 0.107E+01 0.285E+01 -.371E+00 -.467E-02 -.466E-02 -.732E-02
-.284E+02 -.578E+02 -.551E+02 0.297E+02 0.648E+02 0.567E+02 -.131E+01 -.691E+01 -.164E+01 0.292E-02 0.190E-01 0.128E-02
-.762E+02 0.569E+02 -.453E+02 0.818E+02 -.609E+02 0.467E+02 -.568E+01 0.408E+01 -.151E+01 0.152E-01 -.110E-01 0.661E-03
-.698E+02 0.122E+02 0.653E+02 0.748E+02 -.108E+02 -.701E+02 -.508E+01 -.146E+01 0.481E+01 -.422E-02 -.991E-03 0.291E-02
-.341E+02 0.844E+02 -.319E+02 0.359E+02 -.900E+02 0.361E+02 -.186E+01 0.554E+01 -.423E+01 -.179E-02 0.364E-02 -.445E-02
-----------------------------------------------------------------------------------------------
0.357E+02 -.558E+02 -.327E+02 0.284E-12 -.483E-12 0.519E-12 -.356E+02 0.558E+02 0.330E+02 -.441E-01 -.352E-01 -.244E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33240 10.55194 4.78010 -0.064224 0.020052 0.021898
7.88334 7.93532 4.06741 -0.022348 0.011365 -0.006432
3.97943 9.12867 3.30897 -0.002985 -0.000708 0.000409
19.55320 12.79057 7.40283 -0.058338 -0.023039 -0.018865
16.69062 11.60869 7.55103 -0.027285 -0.129816 0.014572
17.98516 15.50876 7.38582 0.010397 0.029258 0.000436
7.93811 9.79850 4.15389 0.064962 0.017268 0.038495
4.92900 10.72159 3.57352 -0.043590 0.006195 -0.017714
10.67127 10.80503 5.30037 -0.004635 -0.075726 -0.042577
13.30128 9.48521 5.23603 0.088682 -0.090093 0.181335
11.11032 8.44521 7.17280 0.002381 0.109438 -0.136458
18.35910 11.50193 6.73157 -0.022292 -0.014271 0.048126
19.42865 14.51653 6.71608 -0.029986 -0.062690 0.084971
19.22151 8.43297 6.63637 -0.009602 0.035966 0.021877
17.25357 6.42264 5.56995 0.123529 -0.076250 0.027461
17.10972 7.31937 8.49953 -0.219917 -0.063906 -0.161486
8.30983 10.42292 2.66871 -0.000832 0.010346 0.006201
9.12431 10.23545 5.21948 0.000025 0.008215 -0.003741
5.65282 11.25029 2.15743 0.086848 -0.083685 0.140346
3.86401 11.93282 4.00087 0.162832 0.038910 -0.086470
18.15834 11.67173 5.09740 0.062917 0.012035 -0.040749
18.95762 10.00084 7.05797 0.023210 0.017119 -0.001810
19.31382 14.27843 5.06467 0.000875 0.036946 -0.092446
20.83782 15.37136 6.94616 0.070235 0.255680 0.182203
11.69810 9.52671 5.91307 -0.001673 -0.009363 -0.018007
10.23930 9.20636 8.44870 -0.094268 -0.034761 -0.029541
13.86146 11.12084 5.23503 0.154745 -0.066087 -0.151007
17.84474 7.40825 6.90173 0.002500 -0.006464 -0.003914
18.15891 7.70099 9.80197 0.190950 -0.024951 0.121753
18.29710 5.16157 5.00519 -0.019572 0.143201 -0.081182
5.98389 9.98674 5.66251 0.006379 0.014707 -0.016122
6.57587 11.57003 5.13625 -0.000367 -0.034279 -0.014956
7.55694 10.86464 2.22410 -0.013771 -0.004949 -0.020386
7.72136 7.47317 5.05168 -0.002115 0.000136 0.022963
8.83274 7.55181 3.66599 0.021684 -0.009561 -0.003136
7.08109 7.60321 3.39178 -0.016772 -0.032437 -0.010810
3.18485 9.25862 2.55774 0.001700 -0.011661 0.006308
3.51012 8.78338 4.24454 0.001598 0.002091 -0.020098
4.64390 8.32418 2.95834 -0.007860 0.012517 0.000677
5.09508 11.71057 1.51553 -0.097874 0.080145 -0.108049
3.01642 11.67097 4.38203 -0.164716 -0.043963 0.071138
11.16713 11.20994 3.95456 -0.054188 -0.005390 0.024189
10.65134 11.97232 6.23060 -0.006650 -0.005670 -0.008922
14.09332 8.50783 6.06227 -0.056982 0.043668 -0.066573
13.36050 9.04655 3.81143 -0.036722 -0.011996 -0.046057
10.17192 7.45711 6.57400 -0.035034 -0.044082 0.001947
12.30239 7.77354 7.75074 0.057192 -0.028473 0.028960
9.28824 9.52820 8.28094 0.012069 -0.007637 0.007193
10.71181 9.81867 9.10664 0.048645 0.051794 0.054371
14.67096 11.36104 4.66153 -0.054214 0.030056 -0.004839
13.91402 11.60159 6.12718 0.047681 0.106857 0.151940
19.41632 12.81764 8.49701 0.044422 0.042974 0.031604
20.58526 12.44474 7.22321 0.014958 -0.010606 -0.025464
18.56048 12.48416 4.72557 -0.010292 0.004449 0.021637
16.72494 11.48390 8.64400 0.032470 0.011063 -0.033113
16.08435 10.78942 7.13567 -0.127571 0.027596 0.054439
16.19016 12.55855 7.32076 -0.049621 0.060268 0.007752
17.95991 16.51899 6.94662 0.007182 -0.018225 -0.000767
18.04979 15.62306 8.48000 0.008249 -0.007836 -0.011643
17.01953 15.03028 7.16427 0.017780 -0.029677 -0.013046
19.52501 15.02981 4.48677 -0.010169 -0.031653 0.021830
20.84714 16.05155 7.64350 -0.001531 -0.165795 -0.182215
19.55683 8.33480 5.18549 0.027215 -0.015986 -0.042274
20.38847 8.01075 7.46026 0.026510 -0.046304 0.004053
16.00352 5.78176 6.06344 -0.031384 0.008952 0.024567
17.00990 7.27593 4.37665 -0.004467 0.044047 -0.021627
15.97715 8.29061 8.60633 0.043541 -0.028196 -0.000462
16.60571 5.92143 8.67023 0.046610 0.054938 0.004218
18.35290 8.67394 10.02066 -0.007662 0.046697 0.021152
18.97467 7.12579 10.00454 -0.051305 0.020686 -0.011759
19.03093 5.37416 4.33067 -0.062235 -0.016912 0.063882
18.56858 4.38920 5.60645 0.014073 -0.042540 0.039811
-----------------------------------------------------------------------------------
total drift: 0.026642 -0.067292 0.008481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4742596399 eV
energy without entropy= -383.5200719270 energy(sigma->0) = -383.48953040
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.506 0.017 2.196
3 0.672 1.503 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.509 0.017 2.199
6 0.671 1.503 0.017 2.191
7 0.667 0.962 0.334 1.964
8 0.672 0.959 0.318 1.949
9 0.678 0.960 0.266 1.904
10 0.680 0.984 0.238 1.902
11 0.679 0.983 0.235 1.897
12 0.666 0.963 0.336 1.966
13 0.672 0.960 0.320 1.953
14 0.674 0.966 0.275 1.914
15 0.678 0.979 0.234 1.891
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.955 0.010 4.206
20 1.245 2.946 0.011 4.201
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.215
23 1.242 2.953 0.010 4.204
24 1.245 2.942 0.010 4.198
25 0.973 2.194 0.006 3.173
26 0.963 2.237 0.014 3.214
27 0.968 2.230 0.014 3.212
28 0.974 2.193 0.006 3.173
29 0.963 2.241 0.014 3.218
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.03 91.93
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): 700.764
User time (sec): 613.599
System time (sec): 87.165
Elapsed time (sec): 702.496
Maximum memory used (kb): 1305076.
Average memory used (kb): N/A
Minor page faults: 395897
Major page faults: 0
Voluntary context switches: 14186