iterations/neb0_image08_iter11_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:55:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.516 0.411- 39 1.09 38 1.10 37 1.10 8 1.82
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.394 0.465- 55 1.07 57 1.09 56 1.09 12 1.82
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.571 0.419- 20 1.65 19 1.67 3 1.82 1 1.85
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.576 0.389 0.426- 21 1.64 22 1.65 5 1.82 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.612 0.515- 40 0.97 8 1.67
20 0.417 0.620 0.330- 41 0.97 8 1.65
21 0.604 0.341 0.494- 54 0.98 12 1.64
22 0.597 0.466 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.73
30 0.685 0.639 0.633- 72 1.02 71 1.02 15 1.72
31 0.362 0.485 0.373- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.522- 2 1.10
35 0.362 0.398 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.413- 3 1.10
38 0.464 0.482 0.353- 3 1.10
39 0.464 0.483 0.470- 3 1.09
40 0.444 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.205 0.417 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.501 0.424 0.417- 5 1.07
56 0.515 0.420 0.528- 5 1.09
57 0.499 0.348 0.465- 5 1.09
58 0.493 0.204 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.50
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.678 0.606- 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)
0.362318890 0.525590260 0.423597190
0.374999190 0.416584310 0.569985140
0.464348550 0.515689730 0.411438290
0.579581470 0.357160530 0.308300290
0.518522470 0.393544040 0.464635280
0.502720380 0.257450360 0.266786060
0.343307770 0.492538640 0.534591320
0.416175130 0.570513660 0.418605100
0.238088250 0.476109310 0.557251710
0.182423600 0.393145150 0.680565370
0.234067950 0.327390670 0.524668560
0.575845730 0.389407540 0.425798850
0.563634660 0.268069040 0.290444140
0.641127660 0.510372200 0.458985420
0.632293380 0.619397020 0.596467990
0.601734710 0.645294820 0.407369710
0.346639850 0.552745470 0.609827070
0.290403850 0.470411540 0.526656910
0.419140740 0.612214270 0.514973920
0.417413670 0.619765770 0.330369700
0.604405870 0.341227130 0.493613450
0.597151160 0.465586930 0.430191710
0.578921760 0.229382600 0.384659300
0.593312860 0.231153560 0.210505390
0.218476220 0.397416910 0.588713490
0.235289880 0.339714350 0.411067260
0.134886210 0.441408760 0.673419520
0.625564220 0.591478600 0.485989140
0.612827430 0.626017130 0.297375390
0.684968060 0.639125510 0.632825550
0.361964350 0.485158190 0.373497000
0.337416440 0.562610300 0.401553290
0.370387330 0.584965790 0.596780150
0.371660100 0.375559430 0.521519160
0.362339070 0.398497450 0.634491080
0.410719810 0.427536370 0.578306540
0.497761920 0.538053940 0.412734510
0.463865210 0.482435090 0.353260760
0.464142130 0.483197160 0.469539730
0.444460430 0.641445400 0.524625670
0.446258160 0.627485560 0.303038890
0.232342540 0.521815990 0.635230690
0.212609170 0.502731670 0.479524870
0.169563510 0.321423370 0.688703930
0.205479910 0.417474290 0.762443310
0.279984020 0.305751100 0.549630700
0.200931230 0.274035090 0.545044530
0.261706860 0.363813880 0.383206470
0.206805340 0.350483850 0.377156970
0.134732730 0.489019720 0.697125410
0.112245100 0.435483290 0.623594920
0.560148630 0.388910520 0.262272500
0.614892410 0.362299310 0.288684980
0.601933250 0.294345490 0.475950690
0.501122440 0.423603320 0.416736500
0.514816810 0.419772930 0.528202600
0.499017590 0.347698620 0.465206730
0.493387750 0.204343050 0.262167530
0.493452740 0.281572230 0.203396280
0.482310020 0.280284630 0.319594850
0.581602930 0.181035350 0.382434900
0.580121290 0.227035480 0.151786430
0.663189670 0.481778320 0.539721690
0.672866900 0.510181770 0.382332480
0.604587020 0.681349460 0.602979750
0.615754510 0.566322960 0.657986460
0.551924610 0.644413050 0.414572740
0.618693930 0.714187840 0.425024490
0.596483890 0.587505600 0.267212570
0.644478960 0.629568530 0.273042290
0.706242610 0.601929260 0.650526800
0.701837040 0.678105900 0.605566190
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)
0.36231889 0.52559026 0.42359719
0.37499919 0.41658431 0.56998514
0.46434855 0.51568973 0.41143829
0.57958147 0.35716053 0.30830029
0.51852247 0.39354404 0.46463528
0.50272038 0.25745036 0.26678606
0.34330777 0.49253864 0.53459132
0.41617513 0.57051366 0.41860510
0.23808825 0.47610931 0.55725171
0.18242360 0.39314515 0.68056537
0.23406795 0.32739067 0.52466856
0.57584573 0.38940754 0.42579885
0.56363466 0.26806904 0.29044414
0.64112766 0.51037220 0.45898542
0.63229338 0.61939702 0.59646799
0.60173471 0.64529482 0.40736971
0.34663985 0.55274547 0.60982707
0.29040385 0.47041154 0.52665691
0.41914074 0.61221427 0.51497392
0.41741367 0.61976577 0.33036970
0.60440587 0.34122713 0.49361345
0.59715116 0.46558693 0.43019171
0.57892176 0.22938260 0.38465930
0.59331286 0.23115356 0.21050539
0.21847622 0.39741691 0.58871349
0.23528988 0.33971435 0.41106726
0.13488621 0.44140876 0.67341952
0.62556422 0.59147860 0.48598914
0.61282743 0.62601713 0.29737539
0.68496806 0.63912551 0.63282555
0.36196435 0.48515819 0.37349700
0.33741644 0.56261030 0.40155329
0.37038733 0.58496579 0.59678015
0.37166010 0.37555943 0.52151916
0.36233907 0.39849745 0.63449108
0.41071981 0.42753637 0.57830654
0.49776192 0.53805394 0.41273451
0.46386521 0.48243509 0.35326076
0.46414213 0.48319716 0.46953973
0.44446043 0.64144540 0.52462567
0.44625816 0.62748556 0.30303889
0.23234254 0.52181599 0.63523069
0.21260917 0.50273167 0.47952487
0.16956351 0.32142337 0.68870393
0.20547991 0.41747429 0.76244331
0.27998402 0.30575110 0.54963070
0.20093123 0.27403509 0.54504453
0.26170686 0.36381388 0.38320647
0.20680534 0.35048385 0.37715697
0.13473273 0.48901972 0.69712541
0.11224510 0.43548329 0.62359492
0.56014863 0.38891052 0.26227250
0.61489241 0.36229931 0.28868498
0.60193325 0.29434549 0.47595069
0.50112244 0.42360332 0.41673650
0.51481681 0.41977293 0.52820260
0.49901759 0.34769862 0.46520673
0.49338775 0.20434305 0.26216753
0.49345274 0.28157223 0.20339628
0.48231002 0.28028463 0.31959485
0.58160293 0.18103535 0.38243490
0.58012129 0.22703548 0.15178643
0.66318967 0.48177832 0.53972169
0.67286690 0.51018177 0.38233248
0.60458702 0.68134946 0.60297975
0.61575451 0.56632296 0.65798646
0.55192461 0.64441305 0.41457274
0.61869393 0.71418784 0.42502449
0.59648389 0.58750560 0.26721257
0.64447896 0.62956853 0.27304229
0.70624261 0.60192926 0.65052680
0.70183704 0.67810590 0.60556619
position of ions in cartesian coordinates (Angst):
10.86956670 10.51180520 6.35395785
11.24997570 8.33168620 8.54977710
13.93045650 10.31379460 6.17157435
17.38744410 7.14321060 4.62450435
15.55567410 7.87088080 6.96952920
15.08161140 5.14900720 4.00179090
10.29923310 9.85077280 8.01886980
12.48525390 11.41027320 6.27907650
7.14264750 9.52218620 8.35877565
5.47270800 7.86290300 10.20848055
7.02203850 6.54781340 7.87002840
17.27537190 7.78815080 6.38698275
16.90903980 5.36138080 4.35666210
19.23382980 10.20744400 6.88478130
18.96880140 12.38794040 8.94701985
18.05204130 12.90589640 6.11054565
10.39919550 11.05490940 9.14740605
8.71211550 9.40823080 7.89985365
12.57422220 12.24428540 7.72460880
12.52241010 12.39531540 4.95554550
18.13217610 6.82454260 7.40420175
17.91453480 9.31173860 6.45287565
17.36765280 4.58765200 5.76988950
17.79938580 4.62307120 3.15758085
6.55428660 7.94833820 8.83070235
7.05869640 6.79428700 6.16600890
4.04658630 8.82817520 10.10129280
18.76692660 11.82957200 7.28983710
18.38482290 12.52034260 4.46063085
20.54904180 12.78251020 9.49238325
10.85893050 9.70316380 5.60245500
10.12249320 11.25220600 6.02329935
11.11161990 11.69931580 8.95170225
11.14980300 7.51118860 7.82278740
10.87017210 7.96994900 9.51736620
12.32159430 8.55072740 8.67459810
14.93285760 10.76107880 6.19101765
13.91595630 9.64870180 5.29891140
13.92426390 9.66394320 7.04309595
13.33381290 12.82890800 7.86938505
13.38774480 12.54971120 4.54558335
6.97027620 10.43631980 9.52846035
6.37827510 10.05463340 7.19287305
5.08690530 6.42846740 10.33055895
6.16439730 8.34948580 11.43664965
8.39952060 6.11502200 8.24446050
6.02793690 5.48070180 8.17566795
7.85120580 7.27627760 5.74809705
6.20416020 7.00967700 5.65735455
4.04198190 9.78039440 10.45688115
3.36735300 8.70966580 9.35392380
16.80445890 7.77821040 3.93408750
18.44677230 7.24598620 4.33027470
18.05799750 5.88690980 7.13926035
15.03367320 8.47206640 6.25104750
15.44450430 8.39545860 7.92303900
14.97052770 6.95397240 6.97810095
14.80163250 4.08686100 3.93251295
14.80358220 5.63144460 3.05094420
14.46930060 5.60569260 4.79392275
17.44808790 3.62070700 5.73652350
17.40363870 4.54070960 2.27679645
19.89569010 9.63556640 8.09582535
20.18600700 10.20363540 5.73498720
18.13761060 13.62698920 9.04469625
18.47263530 11.32645920 9.86979690
16.55773830 12.88826100 6.21859110
18.56081790 14.28375680 6.37536735
17.89451670 11.75011200 4.00818855
19.33436880 12.59137060 4.09563435
21.18727830 12.03858520 9.75790200
21.05511120 13.56211800 9.08349285
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2387
Maximum index for augmentation-charges 4264 (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 : 322
total energy-change (2. order) : 0.1512003E+04 (-0.4358135E+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 = 15760.42976570
-Hartree energ DENC = -21270.53848628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52492806
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00500988
eigenvalues EBANDS = -1048.25821757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.00293221 eV
energy without entropy = 1512.00794209 energy(sigma->0) = 1512.00460217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1258348E+04 (-0.1180198E+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 = 15760.42976570
-Hartree energ DENC = -21270.53848628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52492806
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02217428
eigenvalues EBANDS = -2306.63358139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.65475255 eV
energy without entropy = 253.63257827 energy(sigma->0) = 253.64736112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6115390E+03 (-0.6072043E+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 = 15760.42976570
-Hartree energ DENC = -21270.53848628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52492806
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02309203
eigenvalues EBANDS = -2918.17351056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.88425887 eV
energy without entropy = -357.90735090 energy(sigma->0) = -357.89195621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7528119E+02 (-0.7494393E+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 = 15760.42976570
-Hartree energ DENC = -21270.53848628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52492806
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047742
eigenvalues EBANDS = -2993.46208402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16544694 eV
energy without entropy = -433.19592435 energy(sigma->0) = -433.17560608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1726574E+01 (-0.1723382E+01)
number of electron 184.0000042 magnetization
augmentation part 8.2989207 magnetization
Broyden mixing:
rms(total) = 0.42866E+01 rms(broyden)= 0.42841E+01
rms(prec ) = 0.44466E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -21270.53848628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52492806
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03061173
eigenvalues EBANDS = -2995.18879188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89202049 eV
energy without entropy = -434.92263222 energy(sigma->0) = -434.90222440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4632206E+02 (-0.1499209E+02)
number of electron 184.0000038 magnetization
augmentation part 6.4099565 magnetization
Broyden mixing:
rms(total) = 0.20927E+01 rms(broyden)= 0.20919E+01
rms(prec ) = 0.21308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -21697.92740944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.86715237
PAW double counting = 10182.84467206 -10037.39392902
entropy T*S EENTRO = 0.04638200
eigenvalues EBANDS = -2541.67830456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.56996529 eV
energy without entropy = -388.61634729 energy(sigma->0) = -388.58542596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3552886E+01 (-0.1296297E+01)
number of electron 184.0000038 magnetization
augmentation part 6.1135075 magnetization
Broyden mixing:
rms(total) = 0.10443E+01 rms(broyden)= 0.10440E+01
rms(prec ) = 0.10692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
1.2961 1.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -21840.50546835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.16195699
PAW double counting = 15175.51098785 -15030.81229417
entropy T*S EENTRO = 0.04629549
eigenvalues EBANDS = -2403.09002828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.01707917 eV
energy without entropy = -385.06337466 energy(sigma->0) = -385.03251100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1435686E+01 (-0.2334581E+00)
number of electron 184.0000039 magnetization
augmentation part 6.2100485 magnetization
Broyden mixing:
rms(total) = 0.42488E+00 rms(broyden)= 0.42483E+00
rms(prec ) = 0.44300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.2833 1.0790 1.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -21911.44568795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.14560796
PAW double counting = 17473.67810651 -17329.19717750
entropy T*S EENTRO = 0.01398608
eigenvalues EBANDS = -2334.44769939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58139299 eV
energy without entropy = -383.59537907 energy(sigma->0) = -383.58605502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5500719E+00 (-0.6161110E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1800111 magnetization
Broyden mixing:
rms(total) = 0.96250E-01 rms(broyden)= 0.96183E-01
rms(prec ) = 0.11514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
2.2663 1.0406 1.0406 1.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -21992.38874043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33770192
PAW double counting = 19185.27752066 -19041.10371920
entropy T*S EENTRO = 0.02332994
eigenvalues EBANDS = -2256.84888529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03132110 eV
energy without entropy = -383.05465104 energy(sigma->0) = -383.03909774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5576879E-01 (-0.1327737E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1680491 magnetization
Broyden mixing:
rms(total) = 0.72499E-01 rms(broyden)= 0.72435E-01
rms(prec ) = 0.87552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
2.2196 1.4902 1.0590 1.0590 0.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22013.85908935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88729774
PAW double counting = 19229.10519803 -19084.87820478
entropy T*S EENTRO = 0.04126958
eigenvalues EBANDS = -2235.94349482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97555231 eV
energy without entropy = -383.01682189 energy(sigma->0) = -382.98930883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2240098E-01 (-0.2534050E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1670368 magnetization
Broyden mixing:
rms(total) = 0.50442E-01 rms(broyden)= 0.50404E-01
rms(prec ) = 0.64553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.2559 1.4763 1.1600 1.1600 0.8148 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22025.70800115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10306131
PAW double counting = 19221.09230290 -19076.81484648
entropy T*S EENTRO = 0.04081045
eigenvalues EBANDS = -2224.33794964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95315132 eV
energy without entropy = -382.99396177 energy(sigma->0) = -382.96675481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9756361E-02 (-0.3578748E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1666666 magnetization
Broyden mixing:
rms(total) = 0.47690E-01 rms(broyden)= 0.47597E-01
rms(prec ) = 0.60144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.3551 2.3551 1.1048 1.1048 0.8558 0.8558 0.5506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22038.05492009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34684843
PAW double counting = 19231.05838326 -19086.75027292
entropy T*S EENTRO = 0.04379223
eigenvalues EBANDS = -2212.25869718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94339496 eV
energy without entropy = -382.98718719 energy(sigma->0) = -382.95799237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4199601E-02 (-0.1100375E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1657770 magnetization
Broyden mixing:
rms(total) = 0.63234E-01 rms(broyden)= 0.62964E-01
rms(prec ) = 0.72997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
2.6366 2.6366 1.1177 1.1177 0.9494 0.9055 0.9055 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22052.81565148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58157126
PAW double counting = 19201.99705239 -19057.64381487
entropy T*S EENTRO = 0.04201089
eigenvalues EBANDS = -2197.77183485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93919536 eV
energy without entropy = -382.98120625 energy(sigma->0) = -382.95319899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1891518E-02 (-0.2867952E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1648068 magnetization
Broyden mixing:
rms(total) = 0.59514E-01 rms(broyden)= 0.59326E-01
rms(prec ) = 0.66784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
2.6906 2.6906 1.0996 1.0996 0.9462 0.9460 0.9460 0.2729 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22063.15615275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74088725
PAW double counting = 19187.20018546 -19042.82618913
entropy T*S EENTRO = 0.04426002
eigenvalues EBANDS = -2187.61176599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93730384 eV
energy without entropy = -382.98156387 energy(sigma->0) = -382.95205718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2130975E-02 (-0.1530137E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1631233 magnetization
Broyden mixing:
rms(total) = 0.27585E-01 rms(broyden)= 0.27503E-01
rms(prec ) = 0.33594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.9689 2.5697 1.0896 1.0896 1.0433 1.0433 0.7146 0.7146 0.3362 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22066.33867794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78908661
PAW double counting = 19185.26065083 -19040.88493640
entropy T*S EENTRO = 0.04312134
eigenvalues EBANDS = -2184.47588861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93517287 eV
energy without entropy = -382.97829421 energy(sigma->0) = -382.94954665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6171619E-02 (-0.6708820E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1621042 magnetization
Broyden mixing:
rms(total) = 0.15930E-01 rms(broyden)= 0.15825E-01
rms(prec ) = 0.21799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
3.4088 2.5353 1.4060 1.4060 1.0741 1.0741 0.9712 0.7569 0.7569 0.3115
0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22071.67077047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85414680
PAW double counting = 19183.00287456 -19038.62422508
entropy T*S EENTRO = 0.04271340
eigenvalues EBANDS = -2179.21755498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94134449 eV
energy without entropy = -382.98405789 energy(sigma->0) = -382.95558229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1554957E-01 (-0.5911957E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1618660 magnetization
Broyden mixing:
rms(total) = 0.16239E-01 rms(broyden)= 0.16143E-01
rms(prec ) = 0.19317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
4.3034 2.4363 2.1920 1.1133 1.1133 1.2366 1.0949 0.8317 0.7552 0.7552
0.3100 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22081.48935917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92821099
PAW double counting = 19167.26571842 -19022.87981388
entropy T*S EENTRO = 0.04392811
eigenvalues EBANDS = -2169.49704984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95689406 eV
energy without entropy = -383.00082217 energy(sigma->0) = -382.97153676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9848962E-02 (-0.3777324E-03)
number of electron 184.0000039 magnetization
augmentation part 6.1615342 magnetization
Broyden mixing:
rms(total) = 0.75756E-02 rms(broyden)= 0.75685E-02
rms(prec ) = 0.93635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
4.7305 2.3935 2.3935 1.1971 1.1971 1.1402 1.1402 0.7751 0.7751 0.8407
0.8407 0.3102 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22088.19300815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97611395
PAW double counting = 19161.68021408 -19017.29281267
entropy T*S EENTRO = 0.04406372
eigenvalues EBANDS = -2162.85278525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96674302 eV
energy without entropy = -383.01080674 energy(sigma->0) = -382.98143092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7322389E-02 (-0.9597295E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1614640 magnetization
Broyden mixing:
rms(total) = 0.49627E-02 rms(broyden)= 0.49448E-02
rms(prec ) = 0.61484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
5.2747 2.5510 2.5510 1.4005 1.4005 1.0640 1.0640 1.0116 0.9368 0.9368
0.7759 0.7759 0.3101 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22090.46476131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97888018
PAW double counting = 19161.32186368 -19016.93422386
entropy T*S EENTRO = 0.04444806
eigenvalues EBANDS = -2160.59174346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97406541 eV
energy without entropy = -383.01851347 energy(sigma->0) = -382.98888143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5713955E-02 (-0.3308046E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1611402 magnetization
Broyden mixing:
rms(total) = 0.45184E-02 rms(broyden)= 0.45166E-02
rms(prec ) = 0.53809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
6.2230 2.9650 2.4549 1.4890 1.4890 1.1557 1.0416 1.0416 0.9803 0.9803
0.7728 0.7728 0.7982 0.3102 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22092.04596118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98040918
PAW double counting = 19164.98445032 -19020.59676552
entropy T*S EENTRO = 0.04509944
eigenvalues EBANDS = -2159.01848290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97977936 eV
energy without entropy = -383.02487880 energy(sigma->0) = -382.99481251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4933876E-02 (-0.3514574E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1612126 magnetization
Broyden mixing:
rms(total) = 0.41951E-02 rms(broyden)= 0.41749E-02
rms(prec ) = 0.47954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
6.4278 3.0466 2.4122 1.5368 1.5368 1.1715 0.9924 0.9924 1.0467 1.0467
0.7707 0.7707 0.8196 0.8196 0.3102 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.07304926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97249413
PAW double counting = 19165.93613797 -19021.54765520
entropy T*S EENTRO = 0.04570971
eigenvalues EBANDS = -2157.98982188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98471324 eV
energy without entropy = -383.03042295 energy(sigma->0) = -382.99994981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1669085E-02 (-0.1537461E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1612801 magnetization
Broyden mixing:
rms(total) = 0.28663E-02 rms(broyden)= 0.28626E-02
rms(prec ) = 0.34246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
6.4268 3.0490 2.4104 1.5312 1.5312 1.1832 1.0009 1.0009 1.0480 1.0480
0.7719 0.7719 0.8372 0.8372 0.3102 0.3102 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.24179835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96890610
PAW double counting = 19165.94513458 -19021.55636189
entropy T*S EENTRO = 0.04648472
eigenvalues EBANDS = -2157.82021879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98638232 eV
energy without entropy = -383.03286704 energy(sigma->0) = -383.00187723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8413344E-04 (-0.3690486E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1612647 magnetization
Broyden mixing:
rms(total) = 0.29308E-02 rms(broyden)= 0.29305E-02
rms(prec ) = 0.34805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
6.4652 3.0343 2.3988 1.4558 1.4558 1.2997 1.0271 1.0271 1.0131 1.0131
0.8653 0.8653 0.7732 0.7732 0.3102 0.3102 0.2477 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.24944811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96885883
PAW double counting = 19166.00118384 -19021.61242130
entropy T*S EENTRO = 0.04655127
eigenvalues EBANDS = -2157.81266230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98646646 eV
energy without entropy = -383.03301773 energy(sigma->0) = -383.00198355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2233371E-04 (-0.9803887E-07)
number of electron 184.0000039 magnetization
augmentation part 6.1612827 magnetization
Broyden mixing:
rms(total) = 0.29103E-02 rms(broyden)= 0.29103E-02
rms(prec ) = 0.34536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
6.5683 3.0671 2.4063 0.8812 0.8812 1.5498 1.1220 1.1220 1.1886 1.1886
1.1081 1.1081 0.7768 0.7768 0.8578 0.8578 0.6093 0.3102 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.24037579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96852168
PAW double counting = 19165.88372457 -19021.49482510
entropy T*S EENTRO = 0.04649838
eigenvalues EBANDS = -2157.82145917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98644412 eV
energy without entropy = -383.03294251 energy(sigma->0) = -383.00194358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.3405295E-03 (-0.5713571E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1613584 magnetization
Broyden mixing:
rms(total) = 0.25903E-02 rms(broyden)= 0.25879E-02
rms(prec ) = 0.30641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
6.8340 3.2182 1.3947 2.2926 1.9975 0.9699 1.2313 1.2313 1.1604 1.1604
1.0789 1.0789 0.8172 0.8172 0.7786 0.7786 0.7583 0.7583 0.3102 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.22149970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96843225
PAW double counting = 19165.11156924 -19020.72236327
entropy T*S EENTRO = 0.04579613
eigenvalues EBANDS = -2157.83950954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98610359 eV
energy without entropy = -383.03189973 energy(sigma->0) = -383.00136897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1812045E-02 (-0.3098356E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1613928 magnetization
Broyden mixing:
rms(total) = 0.56950E-02 rms(broyden)= 0.56910E-02
rms(prec ) = 0.59141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
6.9598 3.3169 1.2129 1.2129 2.2605 2.2605 1.2474 1.2474 1.1480 1.1480
1.0710 1.0710 0.7923 0.7923 0.7643 0.7643 0.7977 0.7977 0.3102 0.3102
0.5621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.33036642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96378628
PAW double counting = 19165.13231305 -19020.74250370
entropy T*S EENTRO = 0.04501268
eigenvalues EBANDS = -2157.72762883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98791564 eV
energy without entropy = -383.03292832 energy(sigma->0) = -383.00291987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1048757E-02 (-0.1012418E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1612858 magnetization
Broyden mixing:
rms(total) = 0.92161E-02 rms(broyden)= 0.92156E-02
rms(prec ) = 0.93728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
7.3377 3.4791 2.3721 2.3721 1.2064 1.2064 1.3266 1.3266 0.9313 0.9313
1.1315 1.1315 1.1439 1.1439 0.7771 0.7771 0.8678 0.8319 0.8319 0.6626
0.3102 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.40776530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96245035
PAW double counting = 19165.54398199 -19021.15396430
entropy T*S EENTRO = 0.04480253
eigenvalues EBANDS = -2157.64994095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98896440 eV
energy without entropy = -383.03376693 energy(sigma->0) = -383.00389857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1360686E-02 (-0.1636713E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1613406 magnetization
Broyden mixing:
rms(total) = 0.15943E-01 rms(broyden)= 0.15943E-01
rms(prec ) = 0.16109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
7.4544 4.1257 2.6256 2.6256 1.1257 1.1257 1.8185 1.8185 1.4169 1.0530
1.0530 1.1332 1.1332 0.7809 0.7809 0.9493 0.8526 0.8526 0.7571 0.7571
0.3102 0.3102 0.5472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.44912076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95799703
PAW double counting = 19163.73045826 -19019.33946393
entropy T*S EENTRO = 0.04459822
eigenvalues EBANDS = -2157.60626520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99032508 eV
energy without entropy = -383.03492331 energy(sigma->0) = -383.00519116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1244802E-02 (-0.2197453E-04)
number of electron 184.0000039 magnetization
augmentation part 6.1613949 magnetization
Broyden mixing:
rms(total) = 0.26377E-01 rms(broyden)= 0.26377E-01
rms(prec ) = 0.26583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
7.4371 4.3734 2.6717 2.6717 2.0323 2.0323 1.0943 1.0943 1.4091 1.0954
1.0954 1.1221 1.1221 0.7792 0.7792 0.9449 0.8592 0.8592 0.3102 0.3102
0.7476 0.6969 0.5930 0.5930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.44317517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95372580
PAW double counting = 19161.57447999 -19017.18263682
entropy T*S EENTRO = 0.04491718
eigenvalues EBANDS = -2157.61035216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99156988 eV
energy without entropy = -383.03648706 energy(sigma->0) = -383.00654228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1527471E-03 (-0.2453772E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1614310 magnetization
Broyden mixing:
rms(total) = 0.29633E-01 rms(broyden)= 0.29633E-01
rms(prec ) = 0.29864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
7.7325 4.5062 2.6200 2.6200 1.2343 1.0416 1.0416 1.6784 1.6784 1.5283
1.0728 1.0728 1.1341 1.1341 0.7818 0.7818 0.9454 0.8550 0.8550 0.8270
0.3102 0.3102 0.6848 0.6848 0.6506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.44485719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95255176
PAW double counting = 19160.73835227 -19016.34624243
entropy T*S EENTRO = 0.04525556
eigenvalues EBANDS = -2157.60825390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99172263 eV
energy without entropy = -383.03697819 energy(sigma->0) = -383.00680782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.1252363E-03 (-0.2936301E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1614048 magnetization
Broyden mixing:
rms(total) = 0.25091E-01 rms(broyden)= 0.25091E-01
rms(prec ) = 0.25292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
7.9071 4.6397 3.6643 2.6478 2.6478 1.0344 1.0344 1.6835 1.4372 1.4372
1.1089 1.1089 1.1401 1.1401 0.8699 0.8699 0.8776 0.8776 0.7849 0.7849
0.7691 0.7691 0.3102 0.3102 0.6176 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.46710439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95399592
PAW double counting = 19162.13212693 -19017.74040152
entropy T*S EENTRO = 0.04485188
eigenvalues EBANDS = -2157.58653750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99159740 eV
energy without entropy = -383.03644928 energy(sigma->0) = -383.00654802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1579407E-03 (-0.8453845E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1613496 magnetization
Broyden mixing:
rms(total) = 0.17610E-01 rms(broyden)= 0.17610E-01
rms(prec ) = 0.17764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
8.0897 5.2900 4.7108 2.6219 2.6219 1.0386 1.0386 1.6107 1.6107 1.3801
1.1251 1.1251 1.1115 1.1115 0.9232 0.9232 0.8651 0.8651 0.3102 0.3102
0.7760 0.7760 0.7070 0.7070 0.6352 0.5884 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.49050396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95626167
PAW double counting = 19163.99351892 -19019.60244057
entropy T*S EENTRO = 0.04435435
eigenvalues EBANDS = -2157.56410117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99143946 eV
energy without entropy = -383.03579380 energy(sigma->0) = -383.00622424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.2211412E-04 (-0.3354617E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1613235 magnetization
Broyden mixing:
rms(total) = 0.13521E-01 rms(broyden)= 0.13520E-01
rms(prec ) = 0.13648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
8.1009 6.6040 4.8084 2.6342 2.6342 1.0395 1.0395 1.7056 1.7056 1.3808
1.0848 1.0848 1.0949 1.0949 0.9367 0.9367 0.9697 0.9697 0.7829 0.7829
0.3102 0.3102 0.8286 0.8286 0.7284 0.7284 0.5543 0.5543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.49231592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95737988
PAW double counting = 19164.89727404 -19020.50654775
entropy T*S EENTRO = 0.04392806
eigenvalues EBANDS = -2157.56260694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99141734 eV
energy without entropy = -383.03534540 energy(sigma->0) = -383.00606003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9390298E-04 (-0.3112611E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1612930 magnetization
Broyden mixing:
rms(total) = 0.10147E-01 rms(broyden)= 0.10147E-01
rms(prec ) = 0.10245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
7.9745 8.3160 5.0375 2.8952 2.5778 1.0396 1.0396 1.8747 1.8747 1.4022
1.2591 1.2591 1.0980 1.0980 1.0979 1.0979 0.8567 0.8567 0.8603 0.8603
0.7896 0.7896 0.7742 0.7742 0.3102 0.3102 0.6454 0.5807 0.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.45666990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95797596
PAW double counting = 19165.24680064 -19020.85640658
entropy T*S EENTRO = 0.04326143
eigenvalues EBANDS = -2157.59794409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99151124 eV
energy without entropy = -383.03477267 energy(sigma->0) = -383.00593172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1738447E-03 (-0.6743762E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1612597 magnetization
Broyden mixing:
rms(total) = 0.67629E-02 rms(broyden)= 0.67619E-02
rms(prec ) = 0.68409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
8.1287 8.3158 5.0517 2.9399 2.5707 1.0396 1.0396 1.8410 1.8410 1.2931
1.2931 1.4297 1.1211 1.1211 1.1011 1.1011 0.8566 0.8566 0.8662 0.8662
0.7892 0.7892 0.7691 0.7691 0.3102 0.3102 0.6284 0.5772 0.5772 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.42815883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95903522
PAW double counting = 19165.34741592 -19020.95737223
entropy T*S EENTRO = 0.04250189
eigenvalues EBANDS = -2157.62657835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99168509 eV
energy without entropy = -383.03418698 energy(sigma->0) = -383.00585239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6594647E-04 (-0.6682269E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1612421 magnetization
Broyden mixing:
rms(total) = 0.64899E-02 rms(broyden)= 0.64897E-02
rms(prec ) = 0.65783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
7.8913 8.3289 5.0672 2.9271 2.5579 1.0396 1.0396 1.9064 1.9064 0.4325
1.2852 1.2852 1.3955 1.1150 1.1150 1.0907 1.0907 0.7896 0.7896 0.7685
0.7685 0.8857 0.8857 0.8431 0.8431 0.3102 0.3102 0.6146 0.6146 0.6007
0.5011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.40899218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95937626
PAW double counting = 19165.26032616 -19020.87033836
entropy T*S EENTRO = 0.04217585
eigenvalues EBANDS = -2157.64577006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99175104 eV
energy without entropy = -383.03392688 energy(sigma->0) = -383.00580965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2750903E-05 (-0.1103782E-05)
number of electron 184.0000039 magnetization
augmentation part 6.1612421 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.42976570
-Hartree energ DENC = -22093.42223676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95940712
PAW double counting = 19165.23634057 -19020.84638453
entropy T*S EENTRO = 0.04228042
eigenvalues EBANDS = -2157.63263191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99175379 eV
energy without entropy = -383.03403421 energy(sigma->0) = -383.00584726
--------------------------------------------------------------------------------------------------------
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 -57.6346 2 -57.5540 3 -57.7225 4 -57.7053 5 -57.3800
6 -58.0438 7 -93.2085 8 -93.3306 9 -93.3169 10 -93.0364
11 -92.9906 12 -93.1324 13 -93.6011 14 -93.3235 15 -93.0486
16 -93.1760 17 -79.5038 18 -79.9459 19 -80.4228 20 -80.1145
21 -79.4848 22 -79.9483 23 -80.5065 24 -80.2878 25 -72.2032
26 -72.3842 27 -72.5336 28 -72.1629 29 -72.6237 30 -72.4193
31 -41.7544 32 -41.7085 33 -43.5541 34 -41.3662 35 -41.3096
36 -41.3890 37 -41.7197 38 -41.8161 39 -41.7696 40 -44.7767
41 -44.5572 42 -40.0749 43 -39.9755 44 -40.0356 45 -40.0358
46 -39.9489 47 -40.0251 48 -43.0948 49 -43.1108 50 -43.2232
51 -43.2386 52 -41.8472 53 -41.7450 54 -43.6270 55 -41.6840
56 -41.4737 57 -41.5511 58 -41.8240 59 -41.8797 60 -41.8188
61 -44.8136 62 -44.7233 63 -40.0863 64 -40.0384 65 -40.1062
66 -40.0624 67 -40.1417 68 -40.1600 69 -43.3041 70 -43.2695
71 -43.1761 72 -43.1881
E-fermi : -5.3792 XC(G=0): -1.0439 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0681 2.00000
2 -24.9535 2.00000
3 -24.5058 2.00000
4 -24.4361 2.00000
5 -24.2649 2.00000
6 -24.2385 2.00000
7 -23.7401 2.00000
8 -23.7143 2.00000
9 -20.7988 2.00000
10 -20.7145 2.00000
11 -20.5941 2.00000
12 -20.5297 2.00000
13 -19.8115 2.00000
14 -19.7622 2.00000
15 -17.5457 2.00000
16 -17.3109 2.00000
17 -16.9989 2.00000
18 -16.7436 2.00000
19 -16.4834 2.00000
20 -16.3338 2.00000
21 -13.7641 2.00000
22 -13.7346 2.00000
23 -13.4628 2.00000
24 -13.3512 2.00000
25 -13.0198 2.00000
26 -13.0016 2.00000
27 -12.5418 2.00000
28 -12.4470 2.00000
29 -12.4110 2.00000
30 -12.3657 2.00000
31 -11.8130 2.00000
32 -11.7912 2.00000
33 -11.6787 2.00000
34 -11.6402 2.00000
35 -11.5832 2.00000
36 -11.5037 2.00000
37 -10.7427 2.00000
38 -10.6796 2.00000
39 -10.4069 2.00000
40 -10.3335 2.00000
41 -10.1502 2.00000
42 -10.0265 2.00000
43 -9.8984 2.00000
44 -9.8553 2.00000
45 -9.8342 2.00000
46 -9.8216 2.00000
47 -9.7509 2.00000
48 -9.6493 2.00000
49 -9.5442 2.00000
50 -9.5084 2.00000
51 -9.4514 2.00000
52 -9.3835 2.00000
53 -9.2820 2.00000
54 -9.2103 2.00000
55 -9.1512 2.00000
56 -9.0638 2.00000
57 -8.8570 2.00000
58 -8.8366 2.00000
59 -8.7643 2.00000
60 -8.6686 2.00000
61 -8.6248 2.00000
62 -8.4722 2.00000
63 -8.3262 2.00000
64 -8.2876 2.00000
65 -8.2392 2.00000
66 -8.1831 2.00000
67 -8.0585 2.00000
68 -7.9580 2.00000
69 -7.8489 2.00000
70 -7.7984 2.00000
71 -7.7496 2.00000
72 -7.5938 2.00000
73 -7.4890 2.00000
74 -7.4077 2.00000
75 -7.3214 2.00000
76 -7.2844 2.00000
77 -7.2418 2.00000
78 -7.2095 2.00000
79 -7.0915 2.00000
80 -7.0502 2.00000
81 -6.8771 2.00000
82 -6.8320 2.00000
83 -6.7498 2.00000
84 -6.5118 2.00000
85 -6.2922 2.00000
86 -6.2769 2.00000
87 -6.0729 2.00001
88 -5.9543 2.00037
89 -5.7991 2.01145
90 -5.6053 2.06781
91 -5.5639 2.03054
92 -5.5111 1.88982
93 -0.9524 -0.00000
94 -0.6807 -0.00000
95 -0.5789 -0.00000
96 -0.4802 -0.00000
97 -0.3094 -0.00000
98 -0.2666 -0.00000
99 -0.1051 -0.00000
100 -0.0110 0.00000
101 0.0616 0.00000
102 0.1802 0.00000
103 0.2061 0.00000
104 0.2422 0.00000
105 0.2879 0.00000
106 0.3399 0.00000
107 0.4006 0.00000
108 0.4121 0.00000
109 0.4859 0.00000
110 0.5213 0.00000
111 0.5274 0.00000
112 0.5576 0.00000
113 0.6172 0.00000
114 0.6772 0.00000
115 0.7033 0.00000
116 0.7150 0.00000
117 0.7296 0.00000
118 0.7843 0.00000
119 0.8017 0.00000
120 0.8471 0.00000
121 0.8530 0.00000
122 0.8843 0.00000
123 0.8996 0.00000
124 0.9253 0.00000
125 0.9664 0.00000
126 1.0245 0.00000
127 1.0310 0.00000
128 1.0604 0.00000
129 1.0742 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
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.541 18.006 0.001 -0.004 -0.002 -0.002 0.014 0.006
0.000 0.001 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.002 8.451 0.004 -0.005 -18.671 -0.008 0.009
0.011 0.014 0.004 8.442 0.002 -0.008 -18.655 -0.004
0.005 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.655
total augmentation occupancy for first ion, spin component: 1
7.306 -3.103 0.035 -0.196 -0.113 0.005 -0.030 -0.018
-3.103 1.344 -0.026 0.158 0.086 -0.003 0.017 0.010
0.035 -0.026 1.594 -0.006 0.006 0.138 0.004 -0.005
-0.196 0.158 -0.006 1.603 -0.006 0.004 0.129 0.002
-0.113 0.086 0.006 -0.006 1.605 -0.005 0.002 0.129
0.005 -0.003 0.138 0.004 -0.005 0.012 0.001 -0.001
-0.030 0.017 0.004 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.005 0.002 0.129 -0.001 0.000 0.011
------------------------ 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 3083.70908 5829.93103 6846.77724 1252.65893 1100.90014 -1024.08174
Hartree 5133.17596 7866.92863 9093.47762 1030.45841 937.16754 -975.78628
E(xc) -724.87046 -724.36197 -724.97344 0.61881 0.42159 0.03366
Local -10196.10418-15660.73720-17945.26739 -2240.75278 -2023.97723 2012.43477
n-local -63.02061 -64.18756 -66.02586 0.86915 0.41364 0.59182
augment 10.01876 9.36705 11.78756 -2.22964 -0.58302 -0.49689
Kinetic 2737.89691 2724.21705 2761.63780 -45.34871 -15.53288 -11.87328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4318068 -6.0802236 -9.8237267 -3.7258260 -1.1902266 0.8220514
in kB -1.1449883 -1.0823996 -1.7488169 -0.6632704 -0.2118838 0.1463413
external PRESSURE = -1.3254016 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.154E+02 0.115E+03 -.100E+03 0.150E+02 -.112E+03 -.157E+01 0.491E+00 -.348E+01 -.516E-02 -.289E-02 -.682E-03
-.167E+02 0.130E+03 -.837E+02 0.150E+02 -.128E+03 0.829E+02 0.172E+01 -.247E+01 0.769E+00 -.533E-02 -.217E-02 0.642E-03
-.258E+02 -.952E+01 0.528E+02 0.234E+02 0.121E+02 -.527E+02 0.294E+01 -.291E+01 -.101E+00 -.498E-02 -.196E-02 -.107E-02
-.757E+02 -.436E+01 0.130E+03 0.745E+02 0.287E+01 -.127E+03 0.125E+01 0.146E+01 -.331E+01 -.218E-02 -.129E-02 -.283E-02
0.555E+02 0.697E+02 -.830E+02 -.521E+02 -.704E+02 0.829E+02 -.388E+01 0.759E+00 0.166E+00 -.533E-02 -.265E-02 0.137E-02
0.113E+03 0.982E+02 0.792E+02 -.110E+03 -.980E+02 -.783E+02 -.296E+01 -.196E+00 -.825E+00 -.267E-02 -.575E-03 -.142E-02
0.212E+02 0.224E+02 -.540E+01 -.176E+02 -.225E+02 0.543E+01 -.364E+01 0.107E+00 -.104E-01 -.672E-02 -.394E-02 -.427E-03
0.337E+02 -.415E+02 0.577E+02 -.311E+02 0.373E+02 -.591E+02 -.256E+01 0.434E+01 0.128E+01 -.461E-02 -.180E-02 -.825E-03
0.180E+03 -.127E+03 -.133E+02 -.182E+03 0.129E+03 0.139E+02 0.227E+01 -.203E+01 -.592E+00 -.518E-02 -.144E-01 0.109E-02
0.957E+02 0.766E+02 -.135E+03 -.961E+02 -.775E+02 0.137E+03 0.400E+00 0.881E+00 -.222E+01 0.471E-02 0.313E-02 -.110E-01
0.670E+02 0.185E+03 -.170E+02 -.664E+02 -.187E+03 0.163E+02 -.549E+00 0.238E+01 0.696E+00 -.423E-02 0.119E-01 -.692E-02
-.262E+02 0.391E+02 0.119E+02 0.229E+02 -.425E+02 -.109E+02 0.366E+01 0.331E+01 -.103E+01 -.351E-02 -.460E-02 -.863E-03
0.634E+01 0.583E+02 0.811E+02 -.875E+01 -.564E+02 -.821E+02 0.241E+01 -.198E+01 0.949E+00 -.203E-02 -.903E-03 -.174E-02
-.239E+03 0.929E+01 -.189E+02 0.243E+03 -.916E+01 0.198E+02 -.354E+01 -.131E+00 -.899E+00 0.231E-02 -.989E-02 -.306E-02
-.193E+02 -.800E+02 -.134E+03 0.185E+02 0.804E+02 0.136E+03 0.688E+00 -.532E+00 -.242E+01 -.223E-02 0.139E-02 0.702E-02
-.141E+02 -.186E+03 0.189E+02 0.134E+02 0.187E+03 -.198E+02 0.714E+00 -.152E+01 0.736E+00 -.909E-02 0.818E-02 0.102E-01
0.122E+03 -.187E+03 -.282E+03 -.147E+03 0.185E+03 0.310E+03 0.250E+02 0.152E+01 -.287E+02 -.696E-02 -.344E-02 0.164E-02
0.155E+03 -.164E+01 0.456E+02 -.154E+03 -.840E+01 -.565E+02 -.107E+01 0.101E+02 0.110E+02 -.114E-01 -.101E-01 -.903E-03
0.807E+01 -.259E+03 -.172E+03 -.363E+02 0.251E+03 0.191E+03 0.281E+02 0.888E+01 -.184E+02 -.457E-02 -.168E-03 0.867E-03
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0.311E+02 -.469E+02 -.380E+02 -.314E+02 0.489E+02 0.404E+02 0.310E+00 -.192E+01 -.241E+01 -.926E-03 -.211E-02 -.271E-03
0.532E+02 -.356E+02 0.374E+02 -.548E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 -.110E-03 -.238E-02 0.614E-03
0.333E+02 0.508E+02 -.234E+02 -.341E+02 -.538E+02 0.236E+02 0.819E+00 0.299E+01 -.285E+00 0.841E-03 0.210E-02 -.139E-02
0.328E+01 -.315E+01 -.555E+02 -.184E+01 0.414E+01 0.581E+02 -.144E+01 -.989E+00 -.256E+01 -.485E-03 -.354E-04 -.212E-02
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0.405E+02 0.567E+02 -.519E+01 -.426E+02 -.590E+02 0.582E+01 0.205E+01 0.225E+01 -.632E+00 0.924E-03 0.278E-02 -.108E-02
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0.846E+02 0.136E+01 0.622E+02 -.906E+02 0.560E-01 -.659E+02 0.602E+01 -.142E+01 0.363E+01 0.580E-02 -.126E-02 0.417E-02
0.345E+02 -.776E+02 -.371E+02 -.346E+02 0.843E+02 0.397E+02 0.618E-01 -.674E+01 -.262E+01 0.978E-03 -.151E-02 -.931E-03
0.845E+02 0.421E+01 0.469E+02 -.894E+02 -.509E+01 -.521E+02 0.487E+01 0.885E+00 0.524E+01 0.196E-02 -.153E-03 0.187E-03
0.165E+02 -.339E+02 0.697E+02 -.192E+02 0.370E+02 -.730E+02 0.272E+01 -.304E+01 0.329E+01 -.888E-03 0.663E-05 -.922E-03
-.851E+02 -.442E+01 0.449E+02 0.902E+02 0.492E+01 -.464E+02 -.506E+01 -.515E+00 0.143E+01 0.727E-04 -.317E-03 -.730E-03
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0.316E+02 -.863E+01 0.342E+02 -.347E+02 0.122E+02 -.385E+02 0.288E+01 -.325E+01 0.384E+01 -.156E-02 -.321E-03 -.573E-03
0.934E+01 -.101E+02 -.764E+02 -.979E+01 0.126E+02 0.814E+02 0.554E+00 -.262E+01 -.475E+01 -.133E-02 -.402E-03 0.104E-02
0.442E+02 0.654E+02 -.195E+02 -.471E+02 -.706E+02 0.198E+02 0.306E+01 0.458E+01 -.410E-01 -.142E-02 -.860E-03 0.277E-03
0.364E+02 0.779E+02 0.169E+02 -.378E+02 -.830E+02 -.173E+02 0.142E+01 0.518E+01 0.337E+00 -.519E-03 -.905E-04 -.145E-03
0.351E+02 -.599E+01 0.695E+02 -.366E+02 0.832E+01 -.741E+02 0.142E+01 -.233E+01 0.460E+01 -.627E-03 0.110E-03 -.426E-03
0.565E+02 0.620E+01 -.217E+02 -.595E+02 -.399E+01 0.256E+02 0.304E+01 -.221E+01 -.386E+01 -.940E-03 0.110E-03 0.121E-03
-.228E+02 0.128E+03 -.134E+02 0.236E+02 -.136E+03 0.133E+02 -.776E+00 0.825E+01 0.861E-01 -.347E-03 -.912E-03 0.179E-03
0.151E+02 0.311E+02 0.111E+03 -.183E+02 -.320E+02 -.119E+03 0.317E+01 0.828E+00 0.763E+01 -.366E-03 0.203E-06 -.123E-03
-.586E+02 0.208E+02 -.401E+02 0.600E+02 -.220E+02 0.426E+02 -.137E+01 0.125E+01 -.249E+01 0.710E-03 -.297E-02 0.415E-03
-.710E+02 0.130E+01 0.336E+02 0.730E+02 -.132E+01 -.359E+02 -.197E+01 0.603E-02 0.237E+01 0.140E-02 -.159E-02 -.172E-02
0.112E+02 -.527E+02 -.265E+02 -.128E+02 0.552E+02 0.268E+02 0.169E+01 -.253E+01 -.267E+00 -.294E-02 0.227E-02 0.657E-03
0.213E+00 0.129E+02 -.525E+02 -.124E+01 -.150E+02 0.545E+02 0.104E+01 0.219E+01 -.193E+01 -.245E-02 -.235E-02 0.227E-02
0.253E+02 -.380E+02 0.173E+01 -.283E+02 0.380E+02 -.150E+01 0.298E+01 0.100E-01 -.218E+00 -.327E-02 0.803E-03 -.315E-03
-.229E+02 -.655E+02 0.827E+00 0.240E+02 0.684E+02 -.293E+00 -.102E+01 -.286E+01 -.525E+00 -.578E-03 0.294E-02 -.738E-03
0.177E+02 0.311E+02 0.667E+02 -.212E+02 -.364E+02 -.699E+02 0.349E+01 0.534E+01 0.324E+01 -.831E-02 -.127E-01 -.844E-02
-.899E+02 -.257E+02 0.535E+02 0.964E+02 0.263E+02 -.561E+02 -.662E+01 -.582E+00 0.262E+01 0.150E-01 0.991E-03 -.702E-02
-.794E+02 0.414E+02 -.380E+02 0.840E+02 -.468E+02 0.401E+02 -.452E+01 0.527E+01 -.200E+01 -.206E-02 0.378E-02 -.396E-03
-.680E+02 -.734E+02 0.138E+02 0.716E+02 0.791E+02 -.167E+02 -.358E+01 -.560E+01 0.282E+01 -.149E-02 -.338E-02 0.282E-02
-----------------------------------------------------------------------------------------------
-.401E+02 0.192E+02 0.942E+02 0.341E-12 0.114E-12 0.366E-12 0.403E+02 -.192E+02 -.941E+02 -.112E+00 -.996E-01 -.427E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86957 10.51181 6.35396 -0.146977 0.058292 -0.013866
11.24998 8.33169 8.54978 0.001496 0.002038 -0.006062
13.93046 10.31379 6.17157 0.544315 -0.373926 -0.029346
17.38744 7.14321 4.62450 0.069843 -0.028078 -0.048165
15.55567 7.87088 6.96953 -0.438128 0.024204 0.057939
15.08161 5.14901 4.00179 0.005960 0.001975 0.002254
10.29923 9.85077 8.01887 -0.004918 -0.019384 0.019934
12.48525 11.41027 6.27908 -0.025404 0.140147 -0.076493
7.14265 9.52219 8.35878 -0.017665 0.000441 -0.003814
5.47271 7.86290 10.20848 0.004742 -0.018932 0.004386
7.02204 6.54781 7.87003 -0.002948 0.000962 0.010211
17.27537 7.78815 6.38698 0.411903 -0.101873 -0.033685
16.90904 5.36138 4.35666 -0.008056 -0.013397 -0.013616
19.23383 10.20744 6.88478 -0.083623 -0.010771 -0.005256
18.96880 12.38794 8.94702 -0.136527 -0.058178 -0.015062
18.05204 12.90590 6.11055 -0.015149 -0.015564 -0.138732
10.39920 11.05491 9.14741 -0.007074 0.011445 0.008261
8.71212 9.40823 7.89985 0.043051 0.001925 -0.006739
12.57422 12.24429 7.72461 -0.190077 0.231686 0.141097
12.52241 12.39532 4.95555 -0.280450 0.460570 -0.258840
18.13218 6.82454 7.40420 0.530013 -0.164969 0.096314
17.91453 9.31174 6.45288 0.059042 -0.006732 0.036519
17.36765 4.58765 5.76989 0.000690 0.004099 -0.007123
17.79939 4.62307 3.15758 0.011056 0.001097 -0.009275
6.55429 7.94834 8.83070 -0.005739 -0.005520 -0.003778
7.05870 6.79429 6.16601 -0.000288 -0.005200 -0.001266
4.04659 8.82818 10.10129 0.003929 -0.000048 0.001953
18.76693 11.82957 7.28984 0.030920 -0.011030 0.053655
18.38482 12.52034 4.46063 0.041186 -0.057303 -0.009063
20.54904 12.78251 9.49238 -0.039113 0.021201 0.035212
10.85893 9.70316 5.60246 0.044903 0.054337 0.005395
10.12249 11.25221 6.02330 -0.177775 -0.006548 -0.020488
11.11162 11.69932 8.95170 -0.001553 -0.003269 0.007524
11.14980 7.51119 7.82279 0.001014 -0.000093 0.001933
10.87017 7.96995 9.51737 -0.002683 0.003289 -0.001288
12.32159 8.55073 8.67460 -0.007474 -0.000166 -0.005964
14.93286 10.76108 6.19102 -0.020703 0.374829 -0.043668
13.91596 9.64870 5.29891 -0.222128 0.057235 -0.180521
13.92426 9.66394 7.04310 -0.210292 -0.112482 0.287171
13.33381 12.82891 7.86939 0.023890 0.039746 0.012233
13.38774 12.54971 4.54558 -0.036271 0.010762 0.027571
6.97028 10.43632 9.52846 0.000638 -0.001751 -0.002695
6.37828 10.05463 7.19287 -0.000671 -0.001081 -0.000670
5.08691 6.42847 10.33056 0.001976 0.003203 0.004539
6.16440 8.34949 11.43665 0.003314 0.006645 0.000172
8.39952 6.11502 8.24446 0.004322 -0.001970 -0.000737
6.02794 5.48070 8.17567 -0.005154 -0.005835 -0.000094
7.85121 7.27628 5.74810 0.002170 0.001271 -0.003145
6.20416 7.00968 5.65735 -0.007459 0.002327 -0.004737
4.04198 9.78039 10.45688 -0.001875 0.002559 -0.001877
3.36735 8.70967 9.35392 -0.001901 0.000170 -0.000362
16.80446 7.77821 3.93409 0.014915 0.004313 0.053853
18.44677 7.24599 4.33027 0.015084 -0.010982 -0.052137
18.05800 5.88691 7.13926 0.071605 -0.163167 0.037652
15.03367 8.47207 6.25105 -0.216509 0.318036 -0.491577
15.44450 8.39546 7.92304 0.102681 -0.110566 0.248006
14.97053 6.95397 6.97810 0.178423 -0.590012 0.263788
14.80163 4.08686 3.93251 0.007491 -0.004436 0.002616
14.80358 5.63144 3.05094 -0.003183 -0.000272 0.005575
14.46930 5.60569 4.79392 -0.000085 -0.001491 0.002271
17.44809 3.62071 5.73652 0.006842 0.005770 -0.001423
17.40364 4.54071 2.27680 -0.002030 0.001212 -0.002576
19.89569 9.63557 8.09583 -0.014348 -0.007442 -0.016446
20.18601 10.20364 5.73499 -0.016222 -0.016045 0.001525
18.13761 13.62699 9.04470 0.020970 -0.008710 -0.013612
18.47264 11.32646 9.86980 0.017810 0.012536 -0.014425
16.55774 12.88826 6.21859 0.008823 0.004623 0.009905
18.56082 14.28376 6.37537 -0.002396 -0.007689 0.008189
17.89452 11.75011 4.00819 0.021830 0.063592 0.042675
19.33437 12.59137 4.09563 -0.083162 0.000932 0.047574
21.18728 12.03859 9.75790 0.065250 -0.056908 0.024877
21.05511 13.56212 9.08349 0.063909 0.074350 -0.024156
-----------------------------------------------------------------------------------
total drift: 0.019748 -0.023575 -0.004618
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9917537860 eV
energy without entropy= -383.0340342088 energy(sigma->0) = -383.00584726
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.498 0.013 2.183
2 0.672 1.504 0.017 2.193
3 0.679 1.534 0.018 2.231
4 0.672 1.493 0.013 2.178
5 0.680 1.547 0.018 2.245
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.676 0.989 0.339 2.005
9 0.675 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.680 0.981 0.235 1.895
12 0.671 0.980 0.349 2.001
13 0.672 0.958 0.318 1.948
14 0.674 0.964 0.270 1.907
15 0.678 0.982 0.238 1.899
16 0.679 0.977 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.242 2.955 0.010 4.207
20 1.244 2.952 0.011 4.206
21 1.245 2.954 0.011 4.210
22 1.236 2.970 0.005 4.210
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.188 0.006 3.170
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.234 0.014 3.211
30 0.963 2.239 0.014 3.217
31 0.159 0.002 0.000 0.161
32 0.159 0.002 0.000 0.161
33 0.149 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 0.163 0.002 0.000 0.165
39 0.165 0.002 0.000 0.168
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.169 0.003 0.000 0.172
56 0.163 0.002 0.000 0.165
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.14 55.92 3.07 92.13
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 307.881
User time (sec): 302.625
System time (sec): 5.255
Elapsed time (sec): 308.023
Maximum memory used (kb): 2964044.
Average memory used (kb): N/A
Minor page faults: 263907
Major page faults: 0
Voluntary context switches: 3312