iterations/neb0_image04_iter4_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 00:18:04
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 0.355 0.545 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.367 0.436 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.638 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.587 0.209 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.74 10 1.75 11 1.76
26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.298- 70 1.02 69 1.02 16 1.73
30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.11
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.419- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.331 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.624 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.269- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 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)
0.354805480 0.545455830 0.422426950
0.367395320 0.436480120 0.568883110
0.459068450 0.530028900 0.411974870
0.587178890 0.337229830 0.309440040
0.523164510 0.379435100 0.463006530
0.510325640 0.237532950 0.267896750
0.335711130 0.512427580 0.533479050
0.410008270 0.587581440 0.418257490
0.230482240 0.496026130 0.556170670
0.174818560 0.413015480 0.679417510
0.226444280 0.347340390 0.523630370
0.582378170 0.370713200 0.426449130
0.571221820 0.248123830 0.291531730
0.648784790 0.490623530 0.460157950
0.639724770 0.599408010 0.597686500
0.609351840 0.625413120 0.408189700
0.339002780 0.572705380 0.608740130
0.282864190 0.490453220 0.525536440
0.411637290 0.631977210 0.513326670
0.410350170 0.638476880 0.330449200
0.611031590 0.321710130 0.494442620
0.605051610 0.445857560 0.431428070
0.586501050 0.209492210 0.385795930
0.600930450 0.211150930 0.211650160
0.210857080 0.417354670 0.587587940
0.227677120 0.359682770 0.410034130
0.127308670 0.461323680 0.672267450
0.633212960 0.571738740 0.486848820
0.620422920 0.606285270 0.298013050
0.692468950 0.619093900 0.633639680
0.354341020 0.505014850 0.372393620
0.329860220 0.582610840 0.400429480
0.362780880 0.604854460 0.595692080
0.364064430 0.395480060 0.520380820
0.354712900 0.418421250 0.633379680
0.403101380 0.447455210 0.577169230
0.490877410 0.557619440 0.411202580
0.457662060 0.499387630 0.350991500
0.460043150 0.495866750 0.469367530
0.436882630 0.661296350 0.523620760
0.438696020 0.647269270 0.301683780
0.224717800 0.541720080 0.634163020
0.204981120 0.522621490 0.478447240
0.161929280 0.341295390 0.687571610
0.197854480 0.437339590 0.761338440
0.272384460 0.325647090 0.548554680
0.193324100 0.293921320 0.543929960
0.254107050 0.383707230 0.382096880
0.199202020 0.370373020 0.376034270
0.127115420 0.508917920 0.696029550
0.104637510 0.455393340 0.622486780
0.567754220 0.368982140 0.263487950
0.622500390 0.342356980 0.289848980
0.609471440 0.274575010 0.476960770
0.504074480 0.412363600 0.418536350
0.521924690 0.400957120 0.530569500
0.506359310 0.330559340 0.465438230
0.500984360 0.184413710 0.263240310
0.501084630 0.261695990 0.204523690
0.489898430 0.260439900 0.320624570
0.589167420 0.161147060 0.383553200
0.587728900 0.207120020 0.152913900
0.670775670 0.461858020 0.540723680
0.680496670 0.490246580 0.383441600
0.612231850 0.661546000 0.604248310
0.623381070 0.546365840 0.659457370
0.559660430 0.624497960 0.415827510
0.626323590 0.694175320 0.426325010
0.604101340 0.567591490 0.268533660
0.652086300 0.609672290 0.274257900
0.713892110 0.581988880 0.651658840
0.709478330 0.658222490 0.606592830
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)
0.35480548 0.54545583 0.42242695
0.36739532 0.43648012 0.56888311
0.45906845 0.53002890 0.41197487
0.58717889 0.33722983 0.30944004
0.52316451 0.37943510 0.46300653
0.51032564 0.23753295 0.26789675
0.33571113 0.51242758 0.53347905
0.41000827 0.58758144 0.41825749
0.23048224 0.49602613 0.55617067
0.17481856 0.41301548 0.67941751
0.22644428 0.34734039 0.52363037
0.58237817 0.37071320 0.42644913
0.57122182 0.24812383 0.29153173
0.64878479 0.49062353 0.46015795
0.63972477 0.59940801 0.59768650
0.60935184 0.62541312 0.40818970
0.33900278 0.57270538 0.60874013
0.28286419 0.49045322 0.52553644
0.41163729 0.63197721 0.51332667
0.41035017 0.63847688 0.33044920
0.61103159 0.32171013 0.49444262
0.60505161 0.44585756 0.43142807
0.58650105 0.20949221 0.38579593
0.60093045 0.21115093 0.21165016
0.21085708 0.41735467 0.58758794
0.22767712 0.35968277 0.41003413
0.12730867 0.46132368 0.67226745
0.63321296 0.57173874 0.48684882
0.62042292 0.60628527 0.29801305
0.69246895 0.61909390 0.63363968
0.35434102 0.50501485 0.37239362
0.32986022 0.58261084 0.40042948
0.36278088 0.60485446 0.59569208
0.36406443 0.39548006 0.52038082
0.35471290 0.41842125 0.63337968
0.40310138 0.44745521 0.57716923
0.49087741 0.55761944 0.41120258
0.45766206 0.49938763 0.35099150
0.46004315 0.49586675 0.46936753
0.43688263 0.66129635 0.52362076
0.43869602 0.64726927 0.30168378
0.22471780 0.54172008 0.63416302
0.20498112 0.52262149 0.47844724
0.16192928 0.34129539 0.68757161
0.19785448 0.43733959 0.76133844
0.27238446 0.32564709 0.54855468
0.19332410 0.29392132 0.54392996
0.25410705 0.38370723 0.38209688
0.19920202 0.37037302 0.37603427
0.12711542 0.50891792 0.69602955
0.10463751 0.45539334 0.62248678
0.56775422 0.36898214 0.26348795
0.62250039 0.34235698 0.28984898
0.60947144 0.27457501 0.47696077
0.50407448 0.41236360 0.41853635
0.52192469 0.40095712 0.53056950
0.50635931 0.33055934 0.46543823
0.50098436 0.18441371 0.26324031
0.50108463 0.26169599 0.20452369
0.48989843 0.26043990 0.32062457
0.58916742 0.16114706 0.38355320
0.58772890 0.20712002 0.15291390
0.67077567 0.46185802 0.54072368
0.68049667 0.49024658 0.38344160
0.61223185 0.66154600 0.60424831
0.62338107 0.54636584 0.65945737
0.55966043 0.62449796 0.41582751
0.62632359 0.69417532 0.42632501
0.60410134 0.56759149 0.26853366
0.65208630 0.60967229 0.27425790
0.71389211 0.58198888 0.65165884
0.70947833 0.65822249 0.60659283
position of ions in cartesian coordinates (Angst):
10.64416440 10.90911660 6.33640425
11.02185960 8.72960240 8.53324665
13.77205350 10.60057800 6.17962305
17.61536670 6.74459660 4.64160060
15.69493530 7.58870200 6.94509795
15.30976920 4.75065900 4.01845125
10.07133390 10.24855160 8.00218575
12.30024810 11.75162880 6.27386235
6.91446720 9.92052260 8.34256005
5.24455680 8.26030960 10.19126265
6.79332840 6.94680780 7.85445555
17.47134510 7.41426400 6.39673695
17.13665460 4.96247660 4.37297595
19.46354370 9.81247060 6.90236925
19.19174310 11.98816020 8.96529750
18.28055520 12.50826240 6.12284550
10.17008340 11.45410760 9.13110195
8.48592570 9.80906440 7.88304660
12.34911870 12.63954420 7.69990005
12.31050510 12.76953760 4.95673800
18.33094770 6.43420260 7.41663930
18.15154830 8.91715120 6.47142105
17.59503150 4.18984420 5.78693895
18.02791350 4.22301860 3.17475240
6.32571240 8.34709340 8.81381910
6.83031360 7.19365540 6.15051195
3.81926010 9.22647360 10.08401175
18.99638880 11.43477480 7.30273230
18.61268760 12.12570540 4.47019575
20.77406850 12.38187800 9.50459520
10.63023060 10.10029700 5.58590430
9.89580660 11.65221680 6.00644220
10.88342640 12.09708920 8.93538120
10.92193290 7.90960120 7.80571230
10.64138700 8.36842500 9.50069520
12.09304140 8.94910420 8.65753845
14.72632230 11.15238880 6.16803870
13.72986180 9.98775260 5.26487250
13.80129450 9.91733500 7.04051295
13.10647890 13.22592700 7.85431140
13.16088060 12.94538540 4.52525670
6.74153400 10.83440160 9.51244530
6.14943360 10.45242980 7.17670860
4.85787840 6.82590780 10.31357415
5.93563440 8.74679180 11.42007660
8.17153380 6.51294180 8.22832020
5.79972300 5.87842640 8.15894940
7.62321150 7.67414460 5.73145320
5.97606060 7.40746040 5.64051405
3.81346260 10.17835840 10.44044325
3.13912530 9.10786680 9.33730170
17.03262660 7.37964280 3.95231925
18.67501170 6.84713960 4.34773470
18.28414320 5.49150020 7.15441155
15.12223440 8.24727200 6.27804525
15.65774070 8.01914240 7.95854250
15.19077930 6.61118680 6.98157345
15.02953080 3.68827420 3.94860465
15.03253890 5.23391980 3.06785535
14.69695290 5.20879800 4.80936855
17.67502260 3.22294120 5.75329800
17.63186700 4.14240040 2.29370850
20.12327010 9.23716040 8.11085520
20.41490010 9.80493160 5.75162400
18.36695550 13.23092000 9.06372465
18.70143210 10.92731680 9.89186055
16.78981290 12.48995920 6.23741265
18.78970770 13.88350640 6.39487515
18.12304020 11.35182980 4.02800490
19.56258900 12.19344580 4.11386850
21.41676330 11.63977760 9.77488260
21.28434990 13.16444980 9.09889245
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2378
Maximum index for augmentation-charges 4251 (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 : 306
total energy-change (2. order) : 0.1618797E+04 (-0.4227957E+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 = 14853.61745519
-Hartree energ DENC = -20371.86434002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74636643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01796032
eigenvalues EBANDS = -932.53438377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.79708969 eV
energy without entropy = 1618.81505001 energy(sigma->0) = 1618.80307646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320896E+04 (-0.1241802E+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 = 14853.61745519
-Hartree energ DENC = -20371.86434002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74636643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04797193
eigenvalues EBANDS = -2253.49584888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.90155683 eV
energy without entropy = 297.85358490 energy(sigma->0) = 297.88556619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6520134E+03 (-0.6484538E+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 = 14853.61745519
-Hartree energ DENC = -20371.86434002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74636643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01913199
eigenvalues EBANDS = -2905.48043559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11186982 eV
energy without entropy = -354.13100181 energy(sigma->0) = -354.11824715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7912567E+02 (-0.7878487E+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 = 14853.61745519
-Hartree energ DENC = -20371.86434002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74636643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039402
eigenvalues EBANDS = -2984.61736552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23753772 eV
energy without entropy = -433.26793174 energy(sigma->0) = -433.24766906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845732E+01 (-0.1843448E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2938837 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -20371.86434002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74636643
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03059023
eigenvalues EBANDS = -2986.46329355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08326953 eV
energy without entropy = -435.11385976 energy(sigma->0) = -435.09346628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4601813E+02 (-0.1504648E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3951919 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -20798.61793182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09605218
PAW double counting = 10126.96582103 -9981.48013742
entropy T*S EENTRO = 0.04436313
eigenvalues EBANDS = -2533.93247000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06514212 eV
energy without entropy = -389.10950525 energy(sigma->0) = -389.07992983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3497533E+01 (-0.1239572E+01)
number of electron 184.0000006 magnetization
augmentation part 6.1015861 magnetization
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -20938.41042531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28402679
PAW double counting = 15028.12789894 -14883.36036220
entropy T*S EENTRO = 0.04648401
eigenvalues EBANDS = -2398.11439174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56760873 eV
energy without entropy = -385.61409273 energy(sigma->0) = -385.58310340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1428719E+01 (-0.2742809E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1976026 magnetization
Broyden mixing:
rms(total) = 0.43163E+00 rms(broyden)= 0.43156E+00
rms(prec ) = 0.45017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
2.2486 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21008.96122182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27417207
PAW double counting = 17257.79113037 -17113.23485277
entropy T*S EENTRO = 0.02241143
eigenvalues EBANDS = -2329.88968952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13888945 eV
energy without entropy = -384.16130088 energy(sigma->0) = -384.14635992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5745349E+00 (-0.6594966E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1692061 magnetization
Broyden mixing:
rms(total) = 0.10754E+00 rms(broyden)= 0.10739E+00
rms(prec ) = 0.12783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
2.2962 1.1609 0.9916 0.9916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21088.27084027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39519838
PAW double counting = 18908.53922172 -18764.28055230
entropy T*S EENTRO = 0.03584030
eigenvalues EBANDS = -2253.84238313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56435452 eV
energy without entropy = -383.60019481 energy(sigma->0) = -383.57630128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4831989E-01 (-0.3455006E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1578000 magnetization
Broyden mixing:
rms(total) = 0.78741E-01 rms(broyden)= 0.78616E-01
rms(prec ) = 0.94366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.2406 1.3800 1.0261 1.0261 0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21108.40743872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00429958
PAW double counting = 19010.69053239 -18866.39950728
entropy T*S EENTRO = 0.03207963
eigenvalues EBANDS = -2234.29516101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51603462 eV
energy without entropy = -383.54811426 energy(sigma->0) = -383.52672783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2510754E-01 (-0.3348105E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1554934 magnetization
Broyden mixing:
rms(total) = 0.63194E-01 rms(broyden)= 0.63151E-01
rms(prec ) = 0.77705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
2.2853 1.3298 0.9138 0.9138 1.1366 1.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21119.94134766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21846022
PAW double counting = 18993.70638921 -18849.36526412
entropy T*S EENTRO = 0.04189711
eigenvalues EBANDS = -2223.01022263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49092708 eV
energy without entropy = -383.53282419 energy(sigma->0) = -383.50489278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1212088E-01 (-0.1438438E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1531847 magnetization
Broyden mixing:
rms(total) = 0.92504E-01 rms(broyden)= 0.92201E-01
rms(prec ) = 0.10691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
2.2359 2.2359 1.1677 1.1677 0.9709 0.5542 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21133.76916453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50693141
PAW double counting = 19008.98664773 -18864.61156215
entropy T*S EENTRO = 0.04308363
eigenvalues EBANDS = -2209.49390308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47880620 eV
energy without entropy = -383.52188983 energy(sigma->0) = -383.49316741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1847034E-01 (-0.1588785E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1538678 magnetization
Broyden mixing:
rms(total) = 0.32528E-01 rms(broyden)= 0.31936E-01
rms(prec ) = 0.42594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.4463 2.4463 1.1489 1.1489 0.9782 0.7805 0.5083 0.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21148.68994890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75382383
PAW double counting = 18981.39859180 -18836.96663195
entropy T*S EENTRO = 0.04177102
eigenvalues EBANDS = -2194.85710245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46033586 eV
energy without entropy = -383.50210688 energy(sigma->0) = -383.47425953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6685894E-03 (-0.1485445E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1522166 magnetization
Broyden mixing:
rms(total) = 0.20180E-01 rms(broyden)= 0.20165E-01
rms(prec ) = 0.29250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
2.9852 2.5900 0.9999 0.9999 1.0887 1.0887 0.9649 0.5027 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21156.72280978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88346182
PAW double counting = 18973.68021795 -18829.23494498
entropy T*S EENTRO = 0.04124760
eigenvalues EBANDS = -2186.96733786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46100445 eV
energy without entropy = -383.50225205 energy(sigma->0) = -383.47475365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6032882E-02 (-0.7445191E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1498606 magnetization
Broyden mixing:
rms(total) = 0.18162E-01 rms(broyden)= 0.18116E-01
rms(prec ) = 0.24350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
3.2486 2.5328 1.4055 1.4055 0.9944 0.9944 0.8957 0.8957 0.5261 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21168.43717925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03747224
PAW double counting = 18948.45212137 -18803.98662755
entropy T*S EENTRO = 0.04213742
eigenvalues EBANDS = -2175.43412234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46703733 eV
energy without entropy = -383.50917475 energy(sigma->0) = -383.48108314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1368007E-01 (-0.6277098E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1486204 magnetization
Broyden mixing:
rms(total) = 0.14217E-01 rms(broyden)= 0.14186E-01
rms(prec ) = 0.17845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
3.4743 2.5091 1.4672 1.4672 1.0262 1.0262 0.9509 0.9509 0.5450 0.5450
0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21176.65580679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10736840
PAW double counting = 18936.41381233 -18791.94744201
entropy T*S EENTRO = 0.04168204
eigenvalues EBANDS = -2167.29949215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48071739 eV
energy without entropy = -383.52239944 energy(sigma->0) = -383.49461141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5894296E-02 (-0.6313581E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1487699 magnetization
Broyden mixing:
rms(total) = 0.18776E-01 rms(broyden)= 0.18683E-01
rms(prec ) = 0.21927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
3.9537 2.4441 2.0479 1.0698 1.0698 1.1240 1.1240 0.8777 0.7110 0.5599
0.5014 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21179.80644752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12871599
PAW double counting = 18932.49215471 -18788.02311947
entropy T*S EENTRO = 0.04069570
eigenvalues EBANDS = -2164.17777190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48661169 eV
energy without entropy = -383.52730739 energy(sigma->0) = -383.50017692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7579550E-02 (-0.3163117E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1489456 magnetization
Broyden mixing:
rms(total) = 0.74047E-02 rms(broyden)= 0.73744E-02
rms(prec ) = 0.95248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
4.9970 2.4651 2.4651 1.1703 1.1703 1.0881 1.0881 0.9861 0.8185 0.8185
0.5090 0.5090 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21184.30761401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15713848
PAW double counting = 18929.47506409 -18785.00463595
entropy T*S EENTRO = 0.04118445
eigenvalues EBANDS = -2159.71448909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49419124 eV
energy without entropy = -383.53537569 energy(sigma->0) = -383.50791939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7279190E-02 (-0.1028816E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1489442 magnetization
Broyden mixing:
rms(total) = 0.45580E-02 rms(broyden)= 0.45468E-02
rms(prec ) = 0.58117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
5.4220 2.5432 2.4131 1.2717 1.2717 0.9875 0.9875 1.1347 0.9321 0.8207
0.8207 0.5082 0.5082 0.4568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21187.87064364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17552576
PAW double counting = 18928.59575826 -18784.12360582
entropy T*S EENTRO = 0.04126663
eigenvalues EBANDS = -2156.17893240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50147043 eV
energy without entropy = -383.54273706 energy(sigma->0) = -383.51522597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5259652E-02 (-0.3031916E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1490225 magnetization
Broyden mixing:
rms(total) = 0.49373E-02 rms(broyden)= 0.49142E-02
rms(prec ) = 0.58550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
6.2176 2.8302 2.4745 1.5416 1.3740 1.3740 1.0734 1.0734 0.9514 0.9514
0.7850 0.7850 0.5113 0.5113 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21188.80453171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16923856
PAW double counting = 18929.66900473 -18785.19579461
entropy T*S EENTRO = 0.04150080
eigenvalues EBANDS = -2155.24530864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50673008 eV
energy without entropy = -383.54823089 energy(sigma->0) = -383.52056368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7050181E-02 (-0.5140571E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1484949 magnetization
Broyden mixing:
rms(total) = 0.24348E-02 rms(broyden)= 0.24178E-02
rms(prec ) = 0.29290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
6.8334 3.1736 2.3525 1.8325 1.3299 1.3299 0.9418 0.9418 1.0272 1.0272
0.8329 0.8329 0.7110 0.5116 0.5116 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.02024115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16428533
PAW double counting = 18935.95050744 -18791.47726451
entropy T*S EENTRO = 0.04119961
eigenvalues EBANDS = -2154.03142776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51378026 eV
energy without entropy = -383.55497987 energy(sigma->0) = -383.52751347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1822946E-02 (-0.7666533E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1484906 magnetization
Broyden mixing:
rms(total) = 0.17595E-02 rms(broyden)= 0.17583E-02
rms(prec ) = 0.21022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
7.2320 3.3740 2.2155 2.2155 1.0751 1.0751 1.2515 1.2515 1.0503 1.0503
0.8559 0.8559 0.8874 0.7280 0.5120 0.5120 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.29968814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16065574
PAW double counting = 18935.84760613 -18791.37411680
entropy T*S EENTRO = 0.04127539
eigenvalues EBANDS = -2153.75049631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51560321 eV
energy without entropy = -383.55687860 energy(sigma->0) = -383.52936167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1888949E-02 (-0.1097246E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1486704 magnetization
Broyden mixing:
rms(total) = 0.88228E-03 rms(broyden)= 0.88112E-03
rms(prec ) = 0.11756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6086
7.5861 3.8267 2.3043 2.3043 1.3853 1.3853 1.0631 1.0631 1.0962 1.0081
1.0081 0.9548 0.9548 0.7682 0.7682 0.5118 0.5118 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.43128438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15614519
PAW double counting = 18935.61068087 -18791.13681814
entropy T*S EENTRO = 0.04128869
eigenvalues EBANDS = -2153.61666518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51749216 eV
energy without entropy = -383.55878085 energy(sigma->0) = -383.53125506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1463918E-02 (-0.6964845E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1486617 magnetization
Broyden mixing:
rms(total) = 0.87517E-03 rms(broyden)= 0.87474E-03
rms(prec ) = 0.10102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6574
8.0585 4.2723 2.5525 2.5525 1.4690 1.4690 1.0187 1.0187 1.2353 0.9334
0.9334 1.0302 1.0302 0.8478 0.8478 0.7428 0.5118 0.5118 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.51490092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15360232
PAW double counting = 18936.00615403 -18791.53243201
entropy T*S EENTRO = 0.04128006
eigenvalues EBANDS = -2153.53182034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51895608 eV
energy without entropy = -383.56023614 energy(sigma->0) = -383.53271610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6220491E-03 (-0.2276388E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1486491 magnetization
Broyden mixing:
rms(total) = 0.68521E-03 rms(broyden)= 0.68392E-03
rms(prec ) = 0.77310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
8.3810 4.9516 2.5519 2.5519 1.7061 1.7061 1.1176 1.1176 0.9840 0.9840
1.0699 1.0699 1.0493 1.0493 0.8548 0.8548 0.7483 0.5119 0.5119 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.54525379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15230684
PAW double counting = 18935.35130537 -18790.87742044
entropy T*S EENTRO = 0.04123607
eigenvalues EBANDS = -2153.50091296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51957813 eV
energy without entropy = -383.56081420 energy(sigma->0) = -383.53332348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3066954E-03 (-0.2056978E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1485598 magnetization
Broyden mixing:
rms(total) = 0.54972E-03 rms(broyden)= 0.54940E-03
rms(prec ) = 0.61578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6921
8.4295 5.1343 2.6685 2.5514 1.8187 1.8187 1.0916 1.0916 1.2264 0.9803
0.9803 1.0483 1.0483 0.9433 0.9433 0.8031 0.8031 0.5119 0.5119 0.4550
0.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.55456061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15234390
PAW double counting = 18935.76809368 -18791.29440596
entropy T*S EENTRO = 0.04121476
eigenvalues EBANDS = -2153.49173138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51988482 eV
energy without entropy = -383.56109958 energy(sigma->0) = -383.53362307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1233920E-03 (-0.4503282E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1485532 magnetization
Broyden mixing:
rms(total) = 0.38700E-03 rms(broyden)= 0.38639E-03
rms(prec ) = 0.42373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7118
8.6408 5.3983 2.9862 2.5528 1.8647 1.5350 1.5350 1.1556 1.1556 0.9982
0.9982 1.1009 1.1009 0.9697 0.9173 0.9173 0.8153 0.8153 0.7242 0.5119
0.5119 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.55852445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15243453
PAW double counting = 18935.41797933 -18790.94428817
entropy T*S EENTRO = 0.04121876
eigenvalues EBANDS = -2153.48798900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52000821 eV
energy without entropy = -383.56122698 energy(sigma->0) = -383.53374780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7938259E-04 (-0.3335620E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1485660 magnetization
Broyden mixing:
rms(total) = 0.21346E-03 rms(broyden)= 0.21242E-03
rms(prec ) = 0.24141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7127
8.6873 5.4768 3.0840 2.5370 1.8437 1.8437 1.1937 1.1937 1.4123 1.4123
1.0017 1.0017 1.0658 1.0658 0.9159 0.9159 0.9051 0.8147 0.8147 0.7271
0.5119 0.5119 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.56306188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15241420
PAW double counting = 18935.13296382 -18790.65927779
entropy T*S EENTRO = 0.04122247
eigenvalues EBANDS = -2153.48350919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52008760 eV
energy without entropy = -383.56131006 energy(sigma->0) = -383.53382842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4661032E-04 (-0.2199694E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1485865 magnetization
Broyden mixing:
rms(total) = 0.19947E-03 rms(broyden)= 0.19929E-03
rms(prec ) = 0.22166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7443
8.8001 5.7185 3.5058 2.6707 2.1731 2.0751 1.2283 1.2283 1.0833 1.0833
1.2544 1.2544 1.0071 1.0071 0.5119 0.5119 0.4550 1.0111 1.0111 0.9960
0.8626 0.8626 0.8363 0.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.56305748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15239450
PAW double counting = 18935.17470076 -18790.70103739
entropy T*S EENTRO = 0.04121377
eigenvalues EBANDS = -2153.48350915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52013421 eV
energy without entropy = -383.56134798 energy(sigma->0) = -383.53387213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2843345E-04 (-0.1002357E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1485849 magnetization
Broyden mixing:
rms(total) = 0.10824E-03 rms(broyden)= 0.10806E-03
rms(prec ) = 0.12064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7795
8.8893 6.1459 4.1155 2.6014 2.5186 2.0261 1.2452 1.2452 1.3544 1.3544
1.0229 1.0229 1.1519 1.1519 0.9746 0.9746 0.9702 0.9702 0.8819 0.8330
0.8330 0.7264 0.5119 0.5119 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.56021095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15236452
PAW double counting = 18935.20839415 -18790.73472675
entropy T*S EENTRO = 0.04119597
eigenvalues EBANDS = -2153.48634037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52016264 eV
energy without entropy = -383.56135861 energy(sigma->0) = -383.53389463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1242456E-04 (-0.8146983E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1485796 magnetization
Broyden mixing:
rms(total) = 0.76461E-04 rms(broyden)= 0.76013E-04
rms(prec ) = 0.89393E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
8.9221 6.2307 4.2285 2.6043 2.6043 1.9869 1.2411 1.2411 1.4713 1.4713
1.0667 1.0667 0.9991 0.9991 1.1210 1.1210 0.5119 0.5119 0.4550 0.9434
0.9434 0.8516 0.8516 0.8081 0.8081 0.7293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.55804833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15238924
PAW double counting = 18935.25095977 -18790.77728082
entropy T*S EENTRO = 0.04117830
eigenvalues EBANDS = -2153.48853401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52017506 eV
energy without entropy = -383.56135337 energy(sigma->0) = -383.53390116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4715646E-05 (-0.2375717E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1485796 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.61745519
-Hartree energ DENC = -21190.55643969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15238409
PAW double counting = 18935.26038563 -18790.78670833
entropy T*S EENTRO = 0.04117580
eigenvalues EBANDS = -2153.49013806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52017978 eV
energy without entropy = -383.56135558 energy(sigma->0) = -383.53390505
--------------------------------------------------------------------------------------------------------
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 -57.5994 2 -57.5230 3 -57.9071 4 -57.7009 5 -57.6129
6 -58.0352 7 -93.1680 8 -93.4612 9 -93.2970 10 -93.0132
11 -92.9659 12 -93.2411 13 -93.6003 14 -93.2765 15 -93.0411
16 -93.1449 17 -79.4724 18 -79.9197 19 -80.3963 20 -80.1461
21 -79.5627 22 -79.9108 23 -80.5167 24 -80.2921 25 -72.1815
26 -72.3600 27 -72.5043 28 -72.1352 29 -72.5930 30 -72.4188
31 -41.7043 32 -41.6236 33 -43.5286 34 -41.3350 35 -41.2815
36 -41.3671 37 -41.7033 38 -41.7467 39 -41.6852 40 -44.7471
41 -44.5689 42 -40.0513 43 -39.9517 44 -40.0138 45 -40.0093
46 -39.9167 47 -39.9999 48 -43.0687 49 -43.0848 50 -43.1994
51 -43.2129 52 -41.8280 53 -41.7316 54 -43.6378 55 -41.4664
56 -41.3981 57 -41.4701 58 -41.8159 59 -41.8706 60 -41.8047
61 -44.8256 62 -44.7251 63 -40.0646 64 -39.9957 65 -40.0971
66 -40.0719 67 -40.1216 68 -40.1392 69 -43.3026 70 -43.2852
71 -43.1331 72 -43.1437
E-fermi : -5.3533 XC(G=0): -1.0393 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0763 2.00000
2 -24.9078 2.00000
3 -24.5107 2.00000
4 -24.4003 2.00000
5 -24.2549 2.00000
6 -24.2091 2.00000
7 -23.7284 2.00000
8 -23.6821 2.00000
9 -20.7869 2.00000
10 -20.6897 2.00000
11 -20.5660 2.00000
12 -20.5032 2.00000
13 -19.7822 2.00000
14 -19.7419 2.00000
15 -17.3309 2.00000
16 -17.2237 2.00000
17 -16.8461 2.00000
18 -16.7295 2.00000
19 -16.4356 2.00000
20 -16.3400 2.00000
21 -13.7416 2.00000
22 -13.7358 2.00000
23 -13.4608 2.00000
24 -13.3291 2.00000
25 -13.0001 2.00000
26 -12.9782 2.00000
27 -12.5464 2.00000
28 -12.4134 2.00000
29 -12.4041 2.00000
30 -12.3369 2.00000
31 -11.8219 2.00000
32 -11.7606 2.00000
33 -11.6878 2.00000
34 -11.6131 2.00000
35 -11.5420 2.00000
36 -11.4779 2.00000
37 -10.7091 2.00000
38 -10.6395 2.00000
39 -10.3173 2.00000
40 -10.2407 2.00000
41 -10.0479 2.00000
42 -9.9835 2.00000
43 -9.8861 2.00000
44 -9.8192 2.00000
45 -9.8056 2.00000
46 -9.7866 2.00000
47 -9.7143 2.00000
48 -9.6381 2.00000
49 -9.5316 2.00000
50 -9.4971 2.00000
51 -9.3793 2.00000
52 -9.3369 2.00000
53 -9.2633 2.00000
54 -9.1788 2.00000
55 -9.1594 2.00000
56 -9.1045 2.00000
57 -8.8476 2.00000
58 -8.8114 2.00000
59 -8.7452 2.00000
60 -8.6939 2.00000
61 -8.6398 2.00000
62 -8.4878 2.00000
63 -8.3079 2.00000
64 -8.2607 2.00000
65 -8.2197 2.00000
66 -8.1458 2.00000
67 -8.0273 2.00000
68 -8.0095 2.00000
69 -7.8599 2.00000
70 -7.7843 2.00000
71 -7.7335 2.00000
72 -7.5673 2.00000
73 -7.4843 2.00000
74 -7.4038 2.00000
75 -7.3226 2.00000
76 -7.2583 2.00000
77 -7.2060 2.00000
78 -7.1245 2.00000
79 -7.0664 2.00000
80 -7.0227 2.00000
81 -6.8804 2.00000
82 -6.8392 2.00000
83 -6.7278 2.00000
84 -6.6554 2.00000
85 -6.2658 2.00000
86 -6.2528 2.00000
87 -6.0418 2.00001
88 -6.0253 2.00002
89 -5.7864 2.00902
90 -5.5783 2.06744
91 -5.5356 2.02670
92 -5.4870 1.89680
93 -0.9363 -0.00000
94 -0.7195 -0.00000
95 -0.5428 -0.00000
96 -0.4719 -0.00000
97 -0.2940 -0.00000
98 -0.2788 -0.00000
99 -0.1136 -0.00000
100 -0.0412 -0.00000
101 0.0418 0.00000
102 0.1943 0.00000
103 0.2177 0.00000
104 0.2419 0.00000
105 0.2918 0.00000
106 0.3510 0.00000
107 0.4091 0.00000
108 0.4258 0.00000
109 0.4787 0.00000
110 0.4884 0.00000
111 0.5282 0.00000
112 0.5782 0.00000
113 0.6085 0.00000
114 0.6638 0.00000
115 0.7078 0.00000
116 0.7124 0.00000
117 0.7425 0.00000
118 0.7750 0.00000
119 0.8185 0.00000
120 0.8352 0.00000
121 0.8533 0.00000
122 0.8835 0.00000
123 0.9163 0.00000
124 0.9255 0.00000
125 0.9959 0.00000
126 1.0167 0.00000
127 1.0595 0.00000
128 1.0673 0.00000
129 1.0895 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.439 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.439 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.193 -0.116 0.002 -0.030 -0.018
-3.078 1.330 -0.011 0.155 0.086 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.116 0.086 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -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 3064.69046 5547.22555 6241.68911 1026.56551 1062.47660 -903.08108
Hartree 5138.40670 7572.38772 8479.74787 799.77830 899.71227 -861.89296
E(xc) -724.06621 -723.57790 -724.08869 0.69373 0.40517 0.00665
Local -10183.59332-15081.88389-16726.38304 -1783.78473 -1949.25798 1777.64921
n-local -63.29644 -63.63624 -66.59436 0.28081 0.42212 1.21158
augment 10.05416 9.30632 11.93881 -2.13883 -0.58863 -0.50579
Kinetic 2734.07822 2716.51345 2759.11734 -41.49086 -13.18582 -13.08871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9636853 -10.9022366 -11.8102226 -0.0960619 -0.0162719 0.2989063
in kB -1.9517520 -1.9408129 -2.1024523 -0.0171009 -0.0028967 0.0532112
external PRESSURE = -1.9983391 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
-----------------------------------------------------------------------------------------------
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-.253E+02 0.126E+03 -.784E+02 0.235E+02 -.123E+03 0.776E+02 0.173E+01 -.247E+01 0.787E+00 0.241E-03 0.491E-04 0.807E-04
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0.821E+02 0.445E+02 -.649E+02 -.791E+02 -.446E+02 0.641E+02 -.296E+01 0.440E-01 0.931E+00 0.105E-03 0.689E-04 0.251E-04
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0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.186E+03 0.305E+03 0.251E+02 0.152E+01 -.286E+02 0.383E-03 0.478E-04 0.859E-04
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0.396E+02 0.564E+02 -.508E+01 -.417E+02 -.587E+02 0.571E+01 0.205E+01 0.225E+01 -.628E+00 0.190E-04 -.282E-04 -.245E-04
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0.835E+02 0.117E+01 0.624E+02 -.895E+02 0.233E+00 -.660E+02 0.602E+01 -.141E+01 0.364E+01 0.490E-04 -.127E-04 -.501E-05
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-.315E+02 0.101E+03 -.195E+02 0.313E+02 -.109E+03 0.176E+02 0.259E+00 0.781E+01 0.200E+01 -.967E-05 -.231E-04 0.747E-05
0.391E+02 -.173E+02 0.297E+02 -.419E+02 0.205E+02 -.330E+02 0.284E+01 -.327E+01 0.325E+01 0.283E-04 0.333E-04 -.894E-05
0.133E+02 -.867E+01 -.742E+02 -.135E+02 0.107E+02 0.792E+02 0.194E+00 -.209E+01 -.494E+01 0.207E-04 0.166E-04 0.199E-04
0.451E+02 0.616E+02 -.201E+02 -.476E+02 -.663E+02 0.203E+02 0.249E+01 0.474E+01 -.234E+00 0.227E-04 0.460E-05 0.190E-04
0.373E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.518E+01 0.340E+00 0.274E-04 0.207E-04 0.165E-04
0.362E+02 -.765E+01 0.678E+02 -.376E+02 0.998E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 0.182E-04 0.374E-04 0.142E-05
0.581E+02 0.311E+01 -.239E+02 -.612E+02 -.892E+00 0.278E+02 0.305E+01 -.223E+01 -.386E+01 0.232E-04 0.292E-04 0.223E-04
-.215E+02 0.126E+03 -.137E+02 0.223E+02 -.135E+03 0.136E+02 -.772E+00 0.825E+01 0.896E-01 0.150E-05 0.323E-05 0.267E-04
0.161E+02 0.300E+02 0.111E+03 -.192E+02 -.309E+02 -.119E+03 0.317E+01 0.813E+00 0.763E+01 0.602E-05 0.214E-04 0.352E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.137E+01 0.126E+01 -.249E+01 -.358E-04 0.123E-04 -.446E-04
-.693E+02 0.207E+01 0.334E+02 0.713E+02 -.209E+01 -.358E+02 -.197E+01 0.176E-01 0.237E+01 -.604E-04 0.557E-04 -.212E-04
0.113E+02 -.512E+02 -.264E+02 -.130E+02 0.537E+02 0.266E+02 0.168E+01 -.254E+01 -.266E+00 -.265E-04 -.233E-04 -.715E-04
0.152E+01 0.142E+02 -.519E+02 -.255E+01 -.164E+02 0.538E+02 0.103E+01 0.218E+01 -.194E+01 -.315E-04 -.446E-06 -.505E-04
0.252E+02 -.338E+02 0.134E+01 -.282E+02 0.338E+02 -.110E+01 0.299E+01 0.209E-01 -.241E+00 0.696E-04 0.313E-05 -.622E-04
-.229E+02 -.643E+02 0.656E+00 0.240E+02 0.672E+02 -.118E+00 -.103E+01 -.286E+01 -.547E+00 -.398E-04 -.785E-04 -.705E-04
0.193E+02 0.335E+02 0.654E+02 -.228E+02 -.389E+02 -.687E+02 0.353E+01 0.541E+01 0.319E+01 0.273E-04 0.857E-04 0.394E-04
-.894E+02 -.245E+02 0.529E+02 0.962E+02 0.250E+02 -.555E+02 -.671E+01 -.570E+00 0.258E+01 -.117E-03 -.238E-05 0.395E-04
-.783E+02 0.416E+02 -.381E+02 0.828E+02 -.468E+02 0.401E+02 -.450E+01 0.520E+01 -.201E+01 -.114E-03 0.509E-04 -.766E-04
-.673E+02 -.727E+02 0.135E+02 0.708E+02 0.782E+02 -.163E+02 -.357E+01 -.555E+01 0.276E+01 -.111E-03 -.945E-04 -.220E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.222E+02 0.924E+02 -.426E-13 -.142E-13 -.114E-12 0.430E+02 -.223E+02 -.924E+02 0.334E-02 0.235E-02 -.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64416 10.90912 6.33640 -0.011320 -0.006640 0.005316
11.02186 8.72960 8.53325 -0.007511 0.000452 -0.001613
13.77205 10.60058 6.17962 -0.015027 0.021963 -0.019642
17.61537 6.74460 4.64160 -0.003307 -0.004934 -0.000748
15.69494 7.58870 6.94510 0.025291 -0.034960 0.045197
15.30977 4.75066 4.01845 0.001010 -0.007189 0.003016
10.07133 10.24855 8.00219 0.035490 0.014563 0.001771
12.30025 11.75163 6.27386 -0.001769 0.020693 -0.011716
6.91447 9.92052 8.34256 0.028725 0.008972 -0.014109
5.24456 8.26031 10.19126 0.001833 -0.005987 0.011326
6.79333 6.94681 7.85446 0.005967 -0.013045 0.001277
17.47135 7.41426 6.39674 0.029531 0.038429 -0.008469
17.13665 4.96248 4.37298 0.001602 0.015496 0.002703
19.46354 9.81247 6.90237 -0.009057 0.015598 -0.038408
19.19174 11.98816 8.96530 -0.097932 -0.038647 -0.103514
18.28056 12.50826 6.12285 -0.000691 -0.020676 -0.134182
10.17008 11.45411 9.13110 0.001212 -0.008559 -0.001621
8.48593 9.80906 7.88305 -0.068091 -0.016872 0.004713
12.34912 12.63954 7.69990 -0.001716 0.000336 0.007644
12.31051 12.76954 4.95674 -0.008320 0.011438 0.004387
18.33095 6.43420 7.41664 0.015007 -0.009755 0.008409
18.15155 8.91715 6.47142 -0.027232 -0.048091 -0.002944
17.59503 4.18984 5.78694 0.000002 -0.002790 0.000390
18.02791 4.22302 3.17475 -0.004147 0.005970 -0.011359
6.32571 8.34709 8.81382 -0.002408 -0.011321 0.000117
6.83031 7.19366 6.15051 -0.001814 -0.003797 -0.010712
3.81926 9.22647 10.08401 -0.007701 0.002221 -0.000119
18.99639 11.43477 7.30273 0.039905 -0.020454 0.149249
18.61269 12.12571 4.47020 -0.050351 0.030413 0.154868
20.77407 12.38188 9.50460 0.149432 0.043890 0.042830
10.63023 10.10030 5.58590 0.001850 0.003166 0.002137
9.89581 11.65222 6.00644 0.002004 -0.004516 0.000351
10.88343 12.09709 8.93538 0.001424 0.000147 -0.002074
10.92193 7.90960 7.80571 -0.000500 0.000041 0.003158
10.64139 8.36843 9.50070 0.001227 -0.001831 0.001274
12.09304 8.94910 8.65754 0.005011 0.001192 0.000090
14.72632 11.15239 6.16804 -0.011403 0.005861 0.004773
13.72986 9.98775 5.26487 -0.014261 0.020465 0.013827
13.80129 9.91733 7.04051 -0.022930 0.029680 -0.000356
13.10648 13.22593 7.85431 -0.000689 0.004604 -0.002186
13.16088 12.94539 4.52526 0.002437 0.002905 0.001709
6.74153 10.83440 9.51245 0.002536 -0.002272 -0.005136
6.14943 10.45243 7.17671 0.004627 -0.000166 -0.000505
4.85788 6.82591 10.31357 0.005527 0.006213 0.000991
5.93563 8.74679 11.42008 0.002011 0.003992 -0.002073
8.17153 6.51294 8.22832 -0.007555 0.002667 -0.003706
5.79972 5.87843 8.15895 -0.002682 0.000987 0.001093
7.62321 7.67414 5.73145 -0.003466 -0.002105 0.002192
5.97606 7.40746 5.64051 0.000873 0.000924 0.001625
3.81346 10.17836 10.44044 0.002380 0.001095 -0.001132
3.13913 9.10787 9.33730 0.002672 -0.000408 0.003129
17.03263 7.37964 3.95232 0.000724 0.002029 -0.001217
18.67501 6.84714 4.34773 0.006041 0.002328 -0.000752
18.28414 5.49150 7.15441 0.003515 -0.001348 -0.000489
15.12223 8.24727 6.27805 0.020997 -0.024334 -0.016871
15.65774 8.01914 7.95854 0.004539 -0.013771 -0.025642
15.19078 6.61119 6.98157 0.003378 -0.017110 0.000469
15.02953 3.68827 3.94860 0.006025 0.006130 0.003367
15.03254 5.23392 3.06786 -0.002715 -0.001636 0.001181
14.69695 5.20880 4.80937 0.001619 -0.003653 0.004818
17.67502 3.22294 5.75330 0.008109 -0.000286 -0.001364
17.63187 4.14240 2.29371 0.002962 0.002654 0.004136
20.12327 9.23716 8.11086 0.007285 0.000614 0.016600
20.41490 9.80493 5.75162 -0.003225 -0.002425 0.005512
18.36696 13.23092 9.06372 0.004291 -0.014631 -0.010059
18.70143 10.92732 9.89186 0.004068 0.009964 -0.032261
16.78981 12.48996 6.23741 -0.029327 0.013823 -0.004453
18.78971 13.88351 6.39488 0.003939 0.021042 -0.009570
18.12304 11.35183 4.02800 -0.011611 -0.015112 -0.025294
19.56259 12.19345 4.11387 0.040090 -0.006924 -0.024512
21.41676 11.63978 9.77488 -0.029847 0.020389 -0.006624
21.28435 13.16445 9.09889 -0.028567 -0.027098 0.019789
-----------------------------------------------------------------------------------
total drift: -0.007471 -0.041693 0.026272
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5201797795 eV
energy without entropy= -383.5613555822 energy(sigma->0) = -383.53390505
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.196
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.672 0.960 0.317 1.949
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.234 0.014 3.211
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
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 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 302.530
User time (sec): 297.859
System time (sec): 4.671
Elapsed time (sec): 302.620
Maximum memory used (kb): 2882420.
Average memory used (kb): N/A
Minor page faults: 247500
Major page faults: 0
Voluntary context switches: 3626