iterations/neb0_image01_iter19_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 01:38:11
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 0.349 0.560 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 49 1.02 48 1.02 11 1.72
27 0.122 0.476 0.672- 51 1.02 50 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.74 16 1.75 15 1.76
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.02 71 1.02 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.11
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.322- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.567 0.652- 30 1.02
72 0.715 0.644 0.608- 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)
0.349256520 0.559848730 0.421634100
0.361863840 0.450892810 0.568097570
0.453588500 0.544428340 0.411158790
0.592706220 0.322787230 0.310236520
0.528656730 0.365093210 0.463818050
0.515846290 0.223059340 0.268752440
0.330174650 0.526813850 0.532678390
0.404473810 0.602025620 0.417369070
0.224901870 0.510465880 0.555322330
0.169302070 0.427482920 0.678673250
0.220930370 0.361755720 0.522763020
0.587908930 0.356338570 0.427212640
0.576741270 0.233702550 0.292342200
0.654315840 0.476197450 0.460909750
0.645164950 0.584871330 0.598340080
0.614861300 0.610891750 0.408807730
0.333477090 0.587082850 0.607918190
0.277255620 0.504959580 0.524688340
0.406140990 0.646279350 0.512543850
0.404799560 0.653152180 0.329793370
0.616528410 0.307248950 0.495263580
0.610567550 0.431392010 0.432220330
0.592079510 0.195068970 0.386580370
0.606447060 0.196666910 0.212464690
0.205324580 0.431733240 0.586791600
0.222124650 0.374330930 0.409215720
0.121791440 0.475830740 0.671524360
0.638804100 0.557270120 0.487959600
0.625960470 0.591542160 0.299486820
0.698159180 0.604760250 0.634810950
0.348827100 0.519419200 0.371572720
0.324290830 0.596981890 0.399631090
0.357255550 0.619280530 0.594851600
0.358542610 0.409878950 0.519611950
0.349210700 0.432828620 0.632617430
0.397571850 0.461899270 0.576360910
0.485364720 0.572046400 0.410410170
0.452205190 0.513811580 0.350232380
0.454544520 0.510245010 0.468590900
0.431312920 0.675783120 0.522794700
0.433157670 0.661679310 0.300805640
0.219202160 0.556156070 0.633327030
0.199452800 0.537085460 0.477578730
0.156438380 0.355783390 0.686829210
0.192366610 0.451840770 0.760544290
0.266860770 0.340074140 0.547674120
0.187796450 0.308352110 0.543115010
0.248610340 0.398189220 0.381216190
0.193653700 0.384870280 0.375188720
0.121616070 0.523463620 0.695218010
0.099145110 0.469844890 0.621752880
0.573281810 0.354548640 0.264282110
0.628032310 0.327901280 0.290642650
0.615006520 0.260151150 0.477732310
0.509512680 0.398092190 0.419277270
0.527422680 0.386506620 0.531347510
0.511864150 0.316185260 0.466137090
0.506551450 0.169926760 0.264107640
0.506571220 0.247203660 0.205378700
0.495424160 0.245932640 0.321518640
0.594780080 0.146738990 0.384304950
0.593279770 0.192709000 0.153737080
0.676317830 0.447443240 0.541502910
0.686002300 0.475800880 0.384183720
0.617773610 0.646949320 0.604879370
0.628920640 0.531928560 0.659907280
0.565042120 0.610162030 0.416604540
0.631879660 0.679727780 0.426896450
0.609547750 0.553297260 0.269259750
0.657589440 0.595171560 0.275054580
0.719442630 0.567491050 0.652499830
0.715009730 0.643771070 0.607530520
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)
0.34925652 0.55984873 0.42163410
0.36186384 0.45089281 0.56809757
0.45358850 0.54442834 0.41115879
0.59270622 0.32278723 0.31023652
0.52865673 0.36509321 0.46381805
0.51584629 0.22305934 0.26875244
0.33017465 0.52681385 0.53267839
0.40447381 0.60202562 0.41736907
0.22490187 0.51046588 0.55532233
0.16930207 0.42748292 0.67867325
0.22093037 0.36175572 0.52276302
0.58790893 0.35633857 0.42721264
0.57674127 0.23370255 0.29234220
0.65431584 0.47619745 0.46090975
0.64516495 0.58487133 0.59834008
0.61486130 0.61089175 0.40880773
0.33347709 0.58708285 0.60791819
0.27725562 0.50495958 0.52468834
0.40614099 0.64627935 0.51254385
0.40479956 0.65315218 0.32979337
0.61652841 0.30724895 0.49526358
0.61056755 0.43139201 0.43222033
0.59207951 0.19506897 0.38658037
0.60644706 0.19666691 0.21246469
0.20532458 0.43173324 0.58679160
0.22212465 0.37433093 0.40921572
0.12179144 0.47583074 0.67152436
0.63880410 0.55727012 0.48795960
0.62596047 0.59154216 0.29948682
0.69815918 0.60476025 0.63481095
0.34882710 0.51941920 0.37157272
0.32429083 0.59698189 0.39963109
0.35725555 0.61928053 0.59485160
0.35854261 0.40987895 0.51961195
0.34921070 0.43282862 0.63261743
0.39757185 0.46189927 0.57636091
0.48536472 0.57204640 0.41041017
0.45220519 0.51381158 0.35023238
0.45454452 0.51024501 0.46859090
0.43131292 0.67578312 0.52279470
0.43315767 0.66167931 0.30080564
0.21920216 0.55615607 0.63332703
0.19945280 0.53708546 0.47757873
0.15643838 0.35578339 0.68682921
0.19236661 0.45184077 0.76054429
0.26686077 0.34007414 0.54767412
0.18779645 0.30835211 0.54311501
0.24861034 0.39818922 0.38121619
0.19365370 0.38487028 0.37518872
0.12161607 0.52346362 0.69521801
0.09914511 0.46984489 0.62175288
0.57328181 0.35454864 0.26428211
0.62803231 0.32790128 0.29064265
0.61500652 0.26015115 0.47773231
0.50951268 0.39809219 0.41927727
0.52742268 0.38650662 0.53134751
0.51186415 0.31618526 0.46613709
0.50655145 0.16992676 0.26410764
0.50657122 0.24720366 0.20537870
0.49542416 0.24593264 0.32151864
0.59478008 0.14673899 0.38430495
0.59327977 0.19270900 0.15373708
0.67631783 0.44744324 0.54150291
0.68600230 0.47580088 0.38418372
0.61777361 0.64694932 0.60487937
0.62892064 0.53192856 0.65990728
0.56504212 0.61016203 0.41660454
0.63187966 0.67972778 0.42689645
0.60954775 0.55329726 0.26925975
0.65758944 0.59517156 0.27505458
0.71944263 0.56749105 0.65249983
0.71500973 0.64377107 0.60753052
position of ions in cartesian coordinates (Angst):
10.47769560 11.19697460 6.32451150
10.85591520 9.01785620 8.52146355
13.60765500 10.88856680 6.16738185
17.78118660 6.45574460 4.65354780
15.85970190 7.30186420 6.95727075
15.47538870 4.46118680 4.03128660
9.90523950 10.53627700 7.99017585
12.13421430 12.04051240 6.26053605
6.74705610 10.20931760 8.32983495
5.07906210 8.54965840 10.18009875
6.62791110 7.23511440 7.84144530
17.63726790 7.12677140 6.40818960
17.30223810 4.67405100 4.38513300
19.62947520 9.52394900 6.91364625
19.35494850 11.69742660 8.97510120
18.44583900 12.21783500 6.13211595
10.00431270 11.74165700 9.11877285
8.31766860 10.09919160 7.87032510
12.18422970 12.92558700 7.68815775
12.14398680 13.06304360 4.94690055
18.49585230 6.14497900 7.42895370
18.31702650 8.62784020 6.48330495
17.76238530 3.90137940 5.79870555
18.19341180 3.93333820 3.18697035
6.15973740 8.63466480 8.80187400
6.66373950 7.48661860 6.13823580
3.65374320 9.51661480 10.07286540
19.16412300 11.14540240 7.31939400
18.77881410 11.83084320 4.49230230
20.94477540 12.09520500 9.52216425
10.46481300 10.38838400 5.57359080
9.72872490 11.93963780 5.99446635
10.71766650 12.38561060 8.92277400
10.75627830 8.19757900 7.79417925
10.47632100 8.65657240 9.48926145
11.92715550 9.23798540 8.64541365
14.56094160 11.44092800 6.15615255
13.56615570 10.27623160 5.25348570
13.63633560 10.20490020 7.02886350
12.93938760 13.51566240 7.84192050
12.99473010 13.23358620 4.51208460
6.57606480 11.12312140 9.49990545
5.98358400 10.74170920 7.16368095
4.69315140 7.11566780 10.30243815
5.77099830 9.03681540 11.40816435
8.00582310 6.80148280 8.21511180
5.63389350 6.16704220 8.14672515
7.45831020 7.96378440 5.71824285
5.80961100 7.69740560 5.62783080
3.64848210 10.46927240 10.42827015
2.97435330 9.39689780 9.32629320
17.19845430 7.09097280 3.96423165
18.84096930 6.55802560 4.35963975
18.45019560 5.20302300 7.16598465
15.28538040 7.96184380 6.28915905
15.82268040 7.73013240 7.97021265
15.35592450 6.32370520 6.99205635
15.19654350 3.39853520 3.96161460
15.19713660 4.94407320 3.08068050
14.86272480 4.91865280 4.82277960
17.84340240 2.93477980 5.76457425
17.79839310 3.85418000 2.30605620
20.28953490 8.94886480 8.12254365
20.58006900 9.51601760 5.76275580
18.53320830 12.93898640 9.07319055
18.86761920 10.63857120 9.89860920
16.95126360 12.20324060 6.24906810
18.95638980 13.59455560 6.40344675
18.28643250 11.06594520 4.03889625
19.72768320 11.90343120 4.12581870
21.58327890 11.34982100 9.78749745
21.45029190 12.87542140 9.11295780
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2383
Maximum index for augmentation-charges 4253 (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) : 0.1616757E+04 (-0.4227526E+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 = 14261.99139115
-Hartree energ DENC = -19780.56390881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60640708
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02167351
eigenvalues EBANDS = -934.10470470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.75746340 eV
energy without entropy = 1616.77913691 energy(sigma->0) = 1616.76468790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320507E+04 (-0.1243339E+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 = 14261.99139115
-Hartree energ DENC = -19780.56390881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60640708
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05105081
eigenvalues EBANDS = -2254.68454432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.25034810 eV
energy without entropy = 296.19929729 energy(sigma->0) = 296.23333116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6543035E+03 (-0.6507437E+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 = 14261.99139115
-Hartree energ DENC = -19780.56390881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60640708
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01622295
eigenvalues EBANDS = -2908.95324320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.05317864 eV
energy without entropy = -358.06940159 energy(sigma->0) = -358.05858629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7546995E+02 (-0.7516701E+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 = 14261.99139115
-Hartree energ DENC = -19780.56390881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60640708
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03013111
eigenvalues EBANDS = -2984.43710497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52313226 eV
energy without entropy = -433.55326337 energy(sigma->0) = -433.53317596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711891E+01 (-0.1709015E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2948223 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -19780.56390881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60640708
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030850
eigenvalues EBANDS = -2986.14917322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23502311 eV
energy without entropy = -435.26533162 energy(sigma->0) = -435.24512595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608521E+02 (-0.1504803E+02)
number of electron 183.9999969 magnetization
augmentation part 6.3966169 magnetization
Broyden mixing:
rms(total) = 0.20830E+01 rms(broyden)= 0.20822E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20207.57495527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95711029
PAW double counting = 10126.55172645 -9981.06992236
entropy T*S EENTRO = 0.04110975
eigenvalues EBANDS = -2533.28797449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14980888 eV
energy without entropy = -389.19091863 energy(sigma->0) = -389.16351213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3530214E+01 (-0.1237838E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1031249 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20347.67586944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17758523
PAW double counting = 15030.86644054 -14886.10370310
entropy T*S EENTRO = 0.04124379
eigenvalues EBANDS = -2397.15838896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61959520 eV
energy without entropy = -385.66083899 energy(sigma->0) = -385.63334313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1453284E+01 (-0.2336750E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1981582 magnetization
Broyden mixing:
rms(total) = 0.43187E+00 rms(broyden)= 0.43179E+00
rms(prec ) = 0.45137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2556 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20418.96460713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20134127
PAW double counting = 17258.38120723 -17113.83067257
entropy T*S EENTRO = 0.02866403
eigenvalues EBANDS = -2328.21534044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16631088 eV
energy without entropy = -384.19497490 energy(sigma->0) = -384.17586555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5569376E+00 (-0.1283514E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1708447 magnetization
Broyden mixing:
rms(total) = 0.10759E+00 rms(broyden)= 0.10745E+00
rms(prec ) = 0.12644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
2.3076 1.0580 0.9804 0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20497.86356186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33575048
PAW double counting = 18905.47034451 -18761.21619779
entropy T*S EENTRO = 0.01281965
eigenvalues EBANDS = -2252.58162505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60937332 eV
energy without entropy = -383.62219297 energy(sigma->0) = -383.61364654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6226270E-01 (-0.1137898E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1574153 magnetization
Broyden mixing:
rms(total) = 0.78793E-01 rms(broyden)= 0.78764E-01
rms(prec ) = 0.94979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
2.2180 1.4392 1.0878 1.0878 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20516.75913362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92576080
PAW double counting = 19010.58695521 -18866.30621601
entropy T*S EENTRO = 0.02030657
eigenvalues EBANDS = -2234.24788032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54711062 eV
energy without entropy = -383.56741719 energy(sigma->0) = -383.55387948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3882294E-01 (-0.7684360E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1590338 magnetization
Broyden mixing:
rms(total) = 0.53744E-01 rms(broyden)= 0.53658E-01
rms(prec ) = 0.68768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
2.1773 1.6195 1.1892 1.1892 0.9194 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20533.72575636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21842717
PAW double counting = 18985.76231106 -18841.39517592
entropy T*S EENTRO = 0.04204718
eigenvalues EBANDS = -2217.64323755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50828768 eV
energy without entropy = -383.55033486 energy(sigma->0) = -383.52230340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1016261E-01 (-0.9220748E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1547467 magnetization
Broyden mixing:
rms(total) = 0.79769E-01 rms(broyden)= 0.79543E-01
rms(prec ) = 0.91714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
2.0520 2.0520 1.0320 1.0320 0.9827 0.9827 0.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20546.18265297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48029506
PAW double counting = 18988.17572917 -18843.78263763
entropy T*S EENTRO = 0.03848653
eigenvalues EBANDS = -2205.46044198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49812507 eV
energy without entropy = -383.53661160 energy(sigma->0) = -383.51095391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8100745E-02 (-0.1209105E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1530710 magnetization
Broyden mixing:
rms(total) = 0.36747E-01 rms(broyden)= 0.36363E-01
rms(prec ) = 0.48415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
2.2936 2.2936 1.1536 1.1536 0.9120 0.9132 0.9132 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20552.35405858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59711317
PAW double counting = 18985.25350928 -18840.84653554
entropy T*S EENTRO = 0.04084887
eigenvalues EBANDS = -2199.41399827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49002433 eV
energy without entropy = -383.53087320 energy(sigma->0) = -383.50364062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1724241E-02 (-0.2109528E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1524449 magnetization
Broyden mixing:
rms(total) = 0.31860E-01 rms(broyden)= 0.31751E-01
rms(prec ) = 0.40548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.8118 2.6883 1.0465 1.0465 1.0620 1.0620 0.8614 0.8614 0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20563.71635889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76999115
PAW double counting = 18973.93487674 -18829.49721973
entropy T*S EENTRO = 0.03831889
eigenvalues EBANDS = -2188.25100499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48830008 eV
energy without entropy = -383.52661898 energy(sigma->0) = -383.50107305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2132590E-02 (-0.1273468E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1508234 magnetization
Broyden mixing:
rms(total) = 0.22353E-01 rms(broyden)= 0.22304E-01
rms(prec ) = 0.27939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
3.0260 2.5805 1.0730 1.0730 1.0823 1.0823 0.9777 0.7504 0.4747 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20576.86904414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97100149
PAW double counting = 18953.10245735 -18808.63922270
entropy T*S EENTRO = 0.03863362
eigenvalues EBANDS = -2175.32735505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49043267 eV
energy without entropy = -383.52906630 energy(sigma->0) = -383.50331055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5304980E-02 (-0.9840700E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1495052 magnetization
Broyden mixing:
rms(total) = 0.15362E-01 rms(broyden)= 0.15314E-01
rms(prec ) = 0.20593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
3.5214 2.4774 1.2561 1.2561 1.0398 1.0398 0.9318 0.9318 0.9090 0.3167
0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20580.46810775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00921347
PAW double counting = 18948.31151312 -18803.84774324
entropy T*S EENTRO = 0.03865284
eigenvalues EBANDS = -2171.77236284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49573765 eV
energy without entropy = -383.53439049 energy(sigma->0) = -383.50862193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1161730E-01 (-0.2802969E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1493533 magnetization
Broyden mixing:
rms(total) = 0.83712E-02 rms(broyden)= 0.83551E-02
rms(prec ) = 0.12134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
3.9698 2.4358 1.8042 1.1696 1.1696 1.1993 1.1993 0.9326 0.9326 0.7907
0.3182 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20587.94268670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07547039
PAW double counting = 18936.51379656 -18792.04360078
entropy T*S EENTRO = 0.03877040
eigenvalues EBANDS = -2164.38220158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50735496 eV
energy without entropy = -383.54612536 energy(sigma->0) = -383.52027843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1382290E-01 (-0.3178067E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1492384 magnetization
Broyden mixing:
rms(total) = 0.14493E-01 rms(broyden)= 0.14465E-01
rms(prec ) = 0.16768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
5.0406 2.5160 2.3187 1.1647 1.1647 1.0913 1.0913 0.9758 0.9758 0.9181
0.7222 0.3173 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20593.84566824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10449305
PAW double counting = 18930.18530606 -18785.71377831
entropy T*S EENTRO = 0.03831961
eigenvalues EBANDS = -2158.52294678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52117786 eV
energy without entropy = -383.55949747 energy(sigma->0) = -383.53395107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6325604E-02 (-0.1716371E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1492933 magnetization
Broyden mixing:
rms(total) = 0.51995E-02 rms(broyden)= 0.50884E-02
rms(prec ) = 0.63043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
5.7652 2.7167 2.3643 1.2105 1.2105 1.1539 1.1414 1.1414 0.9384 0.9384
0.7643 0.7643 0.3172 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20596.88757945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11599967
PAW double counting = 18925.05925897 -18780.58565014
entropy T*S EENTRO = 0.03923897
eigenvalues EBANDS = -2155.50186824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52750347 eV
energy without entropy = -383.56674244 energy(sigma->0) = -383.54058312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5735856E-02 (-0.5577885E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1490394 magnetization
Broyden mixing:
rms(total) = 0.69062E-02 rms(broyden)= 0.68942E-02
rms(prec ) = 0.77895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
5.9829 2.8312 2.4417 1.2557 1.1663 1.1663 1.1155 1.1155 0.9770 0.9770
0.8722 0.8722 0.7248 0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20598.21447755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11567187
PAW double counting = 18926.97653652 -18782.50314039
entropy T*S EENTRO = 0.03940971
eigenvalues EBANDS = -2154.18033622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53323932 eV
energy without entropy = -383.57264904 energy(sigma->0) = -383.54637589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4391588E-02 (-0.3141040E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1490140 magnetization
Broyden mixing:
rms(total) = 0.34566E-02 rms(broyden)= 0.34514E-02
rms(prec ) = 0.40950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
6.6698 3.1682 2.4304 1.5600 1.5600 1.1476 1.1476 0.9387 0.9387 1.0578
1.0578 0.9913 0.7884 0.7884 0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20598.70439716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10988832
PAW double counting = 18931.91582602 -18787.44282510
entropy T*S EENTRO = 0.03920479
eigenvalues EBANDS = -2153.68842452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53763091 eV
energy without entropy = -383.57683570 energy(sigma->0) = -383.55069917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4428699E-02 (-0.2743086E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1489731 magnetization
Broyden mixing:
rms(total) = 0.26332E-02 rms(broyden)= 0.26092E-02
rms(prec ) = 0.29888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6175
7.3439 3.6492 2.3562 2.3562 0.9914 0.9914 1.2334 1.2334 1.1125 1.1125
0.9513 0.9513 0.9057 0.7984 0.7984 0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.32350662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10341643
PAW double counting = 18935.36302422 -18790.88933283
entropy T*S EENTRO = 0.03892924
eigenvalues EBANDS = -2153.06768679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54205961 eV
energy without entropy = -383.58098885 energy(sigma->0) = -383.55503602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1955390E-02 (-0.8714061E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1489219 magnetization
Broyden mixing:
rms(total) = 0.17428E-02 rms(broyden)= 0.17424E-02
rms(prec ) = 0.19440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
7.7182 3.8914 2.4063 2.4063 1.3941 1.3941 1.0933 1.0933 1.1242 1.1242
0.9571 0.9571 0.9301 0.8007 0.7803 0.7803 0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.52384247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09970491
PAW double counting = 18935.96011840 -18791.48597656
entropy T*S EENTRO = 0.03900571
eigenvalues EBANDS = -2152.86612174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54401500 eV
energy without entropy = -383.58302071 energy(sigma->0) = -383.55701690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8677189E-03 (-0.5678726E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1488607 magnetization
Broyden mixing:
rms(total) = 0.74541E-03 rms(broyden)= 0.74014E-03
rms(prec ) = 0.87573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
7.7853 4.1991 2.4240 2.4240 1.0924 1.0924 1.4090 1.4090 1.1983 1.1983
1.2532 0.9209 0.9209 0.8888 0.8888 0.7683 0.7683 0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.58002820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09800287
PAW double counting = 18935.12411712 -18790.64985610
entropy T*S EENTRO = 0.03907992
eigenvalues EBANDS = -2152.80929507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54488272 eV
energy without entropy = -383.58396264 energy(sigma->0) = -383.55790936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5707797E-03 (-0.1642265E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1488564 magnetization
Broyden mixing:
rms(total) = 0.61084E-03 rms(broyden)= 0.61042E-03
rms(prec ) = 0.70142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
8.4686 4.9469 2.6368 2.6368 1.7037 1.7037 1.0663 1.0663 1.3179 1.0959
1.0959 0.9359 0.9359 0.9526 0.9526 0.8642 0.7902 0.7902 0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.58508577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09705680
PAW double counting = 18934.28928667 -18789.81517357
entropy T*S EENTRO = 0.03904663
eigenvalues EBANDS = -2152.80368100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54545350 eV
energy without entropy = -383.58450013 energy(sigma->0) = -383.55846904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3797759E-03 (-0.1903092E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1488754 magnetization
Broyden mixing:
rms(total) = 0.38070E-03 rms(broyden)= 0.38019E-03
rms(prec ) = 0.42351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
8.4700 5.0783 2.6086 2.6086 1.8881 1.8881 1.0866 1.0866 1.2875 1.0784
1.0784 0.9030 0.9030 0.9992 0.9992 0.8676 0.8676 0.7857 0.7857 0.3173
0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.60309612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09650228
PAW double counting = 18933.76713007 -18789.29298845
entropy T*S EENTRO = 0.03905589
eigenvalues EBANDS = -2152.78553368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54583327 eV
energy without entropy = -383.58488916 energy(sigma->0) = -383.55885190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9368704E-04 (-0.3152680E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1488759 magnetization
Broyden mixing:
rms(total) = 0.24466E-03 rms(broyden)= 0.24446E-03
rms(prec ) = 0.28686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
8.5830 5.3248 2.7314 2.7314 2.0327 2.0327 1.0773 1.0773 1.2622 1.2622
1.0975 1.0975 0.9480 0.9480 1.1018 0.8874 0.8874 0.8963 0.7842 0.7842
0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.60721930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09663213
PAW double counting = 18933.84333990 -18789.36926305
entropy T*S EENTRO = 0.03905135
eigenvalues EBANDS = -2152.78156473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54592696 eV
energy without entropy = -383.58497831 energy(sigma->0) = -383.55894408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.8606172E-04 (-0.2994958E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1488844 magnetization
Broyden mixing:
rms(total) = 0.20838E-03 rms(broyden)= 0.20829E-03
rms(prec ) = 0.23002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7492
8.7147 5.6394 3.1775 2.4559 1.8249 1.8249 1.8025 1.0779 1.0779 1.3877
1.0801 1.0801 1.0920 1.0920 0.9098 0.9098 0.9668 0.9668 0.8810 0.7796
0.7796 0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.60448829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09633480
PAW double counting = 18933.78979016 -18789.31569637
entropy T*S EENTRO = 0.03905184
eigenvalues EBANDS = -2152.78410191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54601302 eV
energy without entropy = -383.58506487 energy(sigma->0) = -383.55903030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3516694E-04 (-0.1467400E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1488789 magnetization
Broyden mixing:
rms(total) = 0.22926E-03 rms(broyden)= 0.22817E-03
rms(prec ) = 0.25783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
8.7640 5.6342 3.2603 2.5127 2.2198 2.2198 1.4975 1.3266 1.3266 1.0758
1.0758 1.2903 1.1225 1.1225 0.9300 0.9300 0.9567 0.9567 0.8581 0.8581
0.7918 0.7918 0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.61249707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09659357
PAW double counting = 18933.87921562 -18789.40514962
entropy T*S EENTRO = 0.03906811
eigenvalues EBANDS = -2152.77637553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54604819 eV
energy without entropy = -383.58511630 energy(sigma->0) = -383.55907089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2653358E-04 (-0.9364603E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1488637 magnetization
Broyden mixing:
rms(total) = 0.14493E-03 rms(broyden)= 0.14477E-03
rms(prec ) = 0.16093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8067
8.8260 6.1381 3.9493 2.5952 2.5952 2.0309 1.5637 1.5637 1.4152 1.4152
1.0762 1.0762 1.1032 1.1032 0.9238 0.9238 0.9510 0.9510 0.8906 0.8906
0.9002 0.7864 0.7864 0.3173 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.61994345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09676834
PAW double counting = 18933.94653456 -18789.47251177
entropy T*S EENTRO = 0.03906108
eigenvalues EBANDS = -2152.76908023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54607472 eV
energy without entropy = -383.58513581 energy(sigma->0) = -383.55909508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1450310E-04 (-0.8768113E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1488613 magnetization
Broyden mixing:
rms(total) = 0.81455E-04 rms(broyden)= 0.80392E-04
rms(prec ) = 0.87865E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
8.8869 6.3200 4.1339 2.7047 2.5636 1.8948 1.8948 1.5861 1.5861 1.0752
1.0752 1.1134 1.1134 0.3173 0.3946 0.9342 0.9342 1.1331 1.1331 0.9961
0.9961 0.9487 0.8664 0.8664 0.7816 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.61923377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09673693
PAW double counting = 18933.94659868 -18789.47259247
entropy T*S EENTRO = 0.03905035
eigenvalues EBANDS = -2152.76974569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54608923 eV
energy without entropy = -383.58513957 energy(sigma->0) = -383.55910601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5184535E-05 (-0.2810613E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1488613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.99139115
-Hartree energ DENC = -20599.61624411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09664072
PAW double counting = 18933.89950686 -18789.42547475
entropy T*S EENTRO = 0.03904702
eigenvalues EBANDS = -2152.77266690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54609441 eV
energy without entropy = -383.58514143 energy(sigma->0) = -383.55911008
--------------------------------------------------------------------------------------------------------
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 -57.6027 2 -57.5222 3 -57.9193 4 -57.7046 5 -57.6334
6 -58.0386 7 -93.1660 8 -93.4783 9 -93.2714 10 -92.9850
11 -92.9414 12 -93.2457 13 -93.6039 14 -93.2815 15 -93.0199
16 -93.1501 17 -79.4704 18 -79.9010 19 -80.4098 20 -80.1713
21 -79.5630 22 -79.9184 23 -80.5187 24 -80.2944 25 -72.1458
26 -72.3325 27 -72.4725 28 -72.1402 29 -72.6480 30 -72.3707
31 -41.7033 32 -41.6235 33 -43.5206 34 -41.3316 35 -41.2789
36 -41.3670 37 -41.7159 38 -41.7310 39 -41.6827 40 -44.7601
41 -44.5877 42 -40.0285 43 -39.9318 44 -39.9916 45 -39.9832
46 -39.8984 47 -39.9759 48 -43.0436 49 -43.0666 50 -43.1658
51 -43.1893 52 -41.8296 53 -41.7342 54 -43.6443 55 -41.4567
56 -41.3976 57 -41.4715 58 -41.8209 59 -41.8726 60 -41.8050
61 -44.8320 62 -44.7363 63 -40.0577 64 -40.0072 65 -40.0956
66 -40.0757 67 -40.0833 68 -40.1313 69 -43.3550 70 -43.3062
71 -43.1025 72 -43.1257
E-fermi : -5.3211 XC(G=0): -1.0453 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0800 2.00000
2 -24.9229 2.00000
3 -24.5147 2.00000
4 -24.4173 2.00000
5 -24.2596 2.00000
6 -24.1963 2.00000
7 -23.7328 2.00000
8 -23.6714 2.00000
9 -20.8330 2.00000
10 -20.6588 2.00000
11 -20.5312 2.00000
12 -20.4747 2.00000
13 -19.7881 2.00000
14 -19.7067 2.00000
15 -17.3304 2.00000
16 -17.2154 2.00000
17 -16.8342 2.00000
18 -16.7333 2.00000
19 -16.4367 2.00000
20 -16.3460 2.00000
21 -13.7453 2.00000
22 -13.7264 2.00000
23 -13.4646 2.00000
24 -13.3323 2.00000
25 -13.0094 2.00000
26 -12.9518 2.00000
27 -12.5482 2.00000
28 -12.4173 2.00000
29 -12.4065 2.00000
30 -12.3187 2.00000
31 -11.8248 2.00000
32 -11.7449 2.00000
33 -11.7249 2.00000
34 -11.5882 2.00000
35 -11.5207 2.00000
36 -11.4614 2.00000
37 -10.7213 2.00000
38 -10.6186 2.00000
39 -10.3215 2.00000
40 -10.2177 2.00000
41 -10.0364 2.00000
42 -9.9798 2.00000
43 -9.8856 2.00000
44 -9.8006 2.00000
45 -9.7936 2.00000
46 -9.7683 2.00000
47 -9.7008 2.00000
48 -9.6176 2.00000
49 -9.5642 2.00000
50 -9.4995 2.00000
51 -9.3668 2.00000
52 -9.3255 2.00000
53 -9.2882 2.00000
54 -9.1722 2.00000
55 -9.1647 2.00000
56 -9.1012 2.00000
57 -8.8426 2.00000
58 -8.7984 2.00000
59 -8.7469 2.00000
60 -8.7099 2.00000
61 -8.6327 2.00000
62 -8.4770 2.00000
63 -8.3122 2.00000
64 -8.2464 2.00000
65 -8.2165 2.00000
66 -8.1381 2.00000
67 -8.0269 2.00000
68 -8.0231 2.00000
69 -7.8614 2.00000
70 -7.7873 2.00000
71 -7.7340 2.00000
72 -7.5471 2.00000
73 -7.4862 2.00000
74 -7.4006 2.00000
75 -7.3194 2.00000
76 -7.2382 2.00000
77 -7.2009 2.00000
78 -7.1218 2.00000
79 -7.0897 2.00000
80 -7.0036 2.00000
81 -6.8798 2.00000
82 -6.8455 2.00000
83 -6.7173 2.00000
84 -6.6730 2.00000
85 -6.2542 2.00000
86 -6.2379 2.00000
87 -6.0488 2.00000
88 -6.0238 2.00001
89 -5.8202 2.00237
90 -5.5479 2.06806
91 -5.5034 2.02658
92 -5.4565 1.90298
93 -0.9374 -0.00000
94 -0.7476 -0.00000
95 -0.5338 -0.00000
96 -0.4566 -0.00000
97 -0.2934 -0.00000
98 -0.2685 -0.00000
99 -0.1176 -0.00000
100 -0.0636 -0.00000
101 0.0277 0.00000
102 0.1932 0.00000
103 0.2220 0.00000
104 0.2433 0.00000
105 0.2918 0.00000
106 0.3467 0.00000
107 0.3914 0.00000
108 0.4316 0.00000
109 0.4633 0.00000
110 0.4721 0.00000
111 0.5227 0.00000
112 0.5855 0.00000
113 0.6013 0.00000
114 0.6575 0.00000
115 0.7071 0.00000
116 0.7151 0.00000
117 0.7415 0.00000
118 0.7708 0.00000
119 0.8024 0.00000
120 0.8237 0.00000
121 0.8483 0.00000
122 0.8711 0.00000
123 0.9180 0.00000
124 0.9229 0.00000
125 0.9912 0.00000
126 1.0144 0.00000
127 1.0637 0.00000
128 1.0663 0.00000
129 1.0899 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 -0.001 0.010 0.004
13.538 18.002 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 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.019 -0.193 -0.116 0.002 -0.030 -0.018
-3.077 1.330 -0.013 0.156 0.085 -0.001 0.017 0.010
0.019 -0.013 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 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 2997.16839 5397.83267 5866.97787 960.49256 1028.89515 -825.58913
Hartree 5089.28853 7419.31835 8090.99958 727.85021 866.47722 -786.34740
E(xc) -724.01494 -723.57228 -724.03012 0.72287 0.40589 0.00900
Local -10067.66275-14779.38361-15962.16420 -1645.95372 -1882.38177 1624.43105
n-local -63.58138 -63.54989 -66.40794 0.20695 0.50627 1.11217
augment 10.09063 9.30741 11.92362 -2.12527 -0.59520 -0.49608
Kinetic 2734.18434 2716.19221 2758.73459 -41.10176 -13.06304 -13.07107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7644306 -11.0924058 -11.2038632 0.0918395 0.2445248 0.0485344
in kB -2.0943005 -1.9746668 -1.9945084 0.0163492 0.0435302 0.0086401
external PRESSURE = -2.0211586 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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0.449E+02 -.227E+02 0.287E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.323E+01 0.321E+01 0.496E-04 0.276E-04 0.108E-04
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.200E+00 -.209E+01 -.497E+01 0.492E-04 0.283E-04 0.193E-04
0.480E+02 0.586E+02 -.201E+02 -.505E+02 -.633E+02 0.203E+02 0.248E+01 0.474E+01 -.227E+00 0.424E-04 0.156E-04 0.205E-04
0.378E+02 0.742E+02 0.153E+02 -.392E+02 -.794E+02 -.156E+02 0.142E+01 0.518E+01 0.339E+00 0.349E-04 0.160E-04 0.149E-04
0.370E+02 -.888E+01 0.669E+02 -.384E+02 0.112E+02 -.714E+02 0.142E+01 -.233E+01 0.459E+01 0.259E-04 0.311E-04 0.187E-05
0.593E+02 0.111E+01 -.250E+02 -.624E+02 0.111E+01 0.289E+02 0.305E+01 -.222E+01 -.386E+01 0.338E-04 0.274E-04 0.241E-04
-.209E+02 0.126E+03 -.138E+02 0.217E+02 -.134E+03 0.137E+02 -.782E+00 0.826E+01 0.940E-01 0.960E-05 0.388E-04 0.263E-04
0.167E+02 0.292E+02 0.111E+03 -.199E+02 -.300E+02 -.118E+03 0.318E+01 0.803E+00 0.765E+01 0.409E-05 0.155E-04 0.122E-04
-.553E+02 0.218E+02 -.396E+02 0.567E+02 -.230E+02 0.421E+02 -.136E+01 0.126E+01 -.249E+01 -.277E-04 0.150E-03 -.668E-05
-.680E+02 0.237E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.197E+01 0.199E-01 0.237E+01 -.520E-04 0.810E-04 0.101E-03
0.119E+02 -.502E+02 -.261E+02 -.136E+02 0.527E+02 0.264E+02 0.169E+01 -.256E+01 -.266E+00 0.157E-03 -.121E-03 -.333E-04
0.275E+01 0.150E+02 -.515E+02 -.380E+01 -.172E+02 0.534E+02 0.103E+01 0.220E+01 -.195E+01 0.126E-03 0.121E-03 -.108E-03
0.264E+02 -.304E+02 0.109E+01 -.293E+02 0.304E+02 -.854E+00 0.298E+01 0.205E-01 -.245E+00 0.115E-03 -.267E-04 0.484E-04
-.226E+02 -.633E+02 0.649E+00 0.236E+02 0.662E+02 -.118E+00 -.102E+01 -.285E+01 -.545E+00 0.189E-04 -.126E-03 0.750E-04
0.210E+02 0.341E+02 0.655E+02 -.246E+02 -.395E+02 -.688E+02 0.355E+01 0.537E+01 0.327E+01 0.674E-05 0.119E-04 0.671E-04
-.881E+02 -.240E+02 0.532E+02 0.947E+02 0.246E+02 -.557E+02 -.662E+01 -.591E+00 0.262E+01 -.157E-04 -.933E-05 0.859E-04
-.773E+02 0.423E+02 -.377E+02 0.819E+02 -.476E+02 0.397E+02 -.450E+01 0.526E+01 -.199E+01 -.352E-03 0.331E-03 -.167E-03
-.664E+02 -.725E+02 0.140E+02 0.700E+02 0.781E+02 -.168E+02 -.357E+01 -.560E+01 0.282E+01 -.293E-03 -.385E-03 0.151E-03
-----------------------------------------------------------------------------------------------
-.431E+02 0.222E+02 0.927E+02 0.426E-13 0.369E-12 -.583E-12 0.431E+02 -.221E+02 -.927E+02 0.849E-02 0.253E-02 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47770 11.19697 6.32451 0.005411 0.001219 -0.012682
10.85592 9.01786 8.52146 -0.003695 -0.008095 -0.000913
13.60766 10.88857 6.16738 -0.008350 0.000138 -0.001790
17.78119 6.45574 4.65355 -0.003561 0.002931 -0.000925
15.85970 7.30186 6.95727 -0.006199 0.002869 -0.010429
15.47539 4.46119 4.03129 -0.003961 -0.006033 0.002573
9.90524 10.53628 7.99018 -0.011804 -0.011797 -0.009287
12.13421 12.04051 6.26054 -0.018608 -0.012812 0.001977
6.74706 10.20932 8.32983 -0.003921 -0.010919 0.003269
5.07906 8.54966 10.18010 0.003237 0.013804 -0.005616
6.62791 7.23511 7.84145 -0.007905 0.011211 -0.005391
17.63727 7.12677 6.40819 0.005096 -0.007398 -0.001768
17.30224 4.67405 4.38513 0.000442 -0.000063 -0.001074
19.62948 9.52395 6.91365 -0.006074 0.002391 -0.010280
19.35495 11.69743 8.97510 0.196447 0.062860 0.038351
18.44584 12.21784 6.13212 -0.091253 0.024690 0.196828
10.00431 11.74166 9.11877 0.026451 0.031630 0.004396
8.31767 10.09919 7.87033 0.011672 0.001590 -0.003509
12.18423 12.92559 7.68816 0.019429 0.016168 0.017505
12.14399 13.06304 4.94690 0.040161 0.011918 -0.012599
18.49585 6.14498 7.42895 -0.005032 0.035703 0.004091
18.31703 8.62784 6.48330 0.006560 0.006919 0.002445
17.76239 3.90138 5.79871 0.002259 0.012222 -0.000156
18.19341 3.93334 3.18697 0.012711 0.002742 0.026740
6.15974 8.63466 8.80187 0.000364 0.009123 -0.001768
6.66374 7.48662 6.13824 0.025466 0.003777 0.005579
3.65374 9.51661 10.07287 0.016141 0.017771 0.024211
19.16412 11.14540 7.31939 -0.019464 -0.004789 -0.062637
18.77881 11.83084 4.49230 0.154220 -0.024363 -0.160879
20.94478 12.09520 9.52216 -0.207481 -0.067257 0.001786
10.46481 10.38838 5.57359 -0.000714 0.002301 0.004949
9.72872 11.93964 5.99447 0.002807 -0.009028 0.002335
10.71767 12.38561 8.92277 -0.024922 -0.026394 0.004250
10.75628 8.19758 7.79418 0.000053 -0.000258 0.004035
10.47632 8.65657 9.48926 0.000998 -0.000958 0.000011
11.92716 9.23799 8.64541 -0.000174 0.001252 -0.000688
14.56094 11.44093 6.15615 0.011167 0.007883 0.001821
13.56616 10.27623 5.25349 0.002234 -0.006284 -0.008761
13.63634 10.20490 7.02886 -0.003640 0.002409 0.001845
12.93939 13.51566 7.84192 -0.021477 -0.011025 -0.005053
12.99473 13.23359 4.51208 -0.038194 -0.007021 0.013841
6.57606 11.12312 9.49991 -0.003005 -0.001260 -0.003037
5.98358 10.74171 7.16368 -0.003955 0.000108 -0.002008
4.69315 7.11567 10.30244 -0.001203 -0.005525 0.005817
5.77100 9.03682 11.40816 0.001189 0.002093 0.000596
8.00582 6.80148 8.21511 -0.000612 -0.002441 -0.005824
5.63389 6.16704 8.14673 0.000877 -0.002416 -0.002897
7.45831 7.96378 5.71824 -0.017684 -0.005501 0.004393
5.80961 7.69741 5.62783 -0.009317 0.008710 -0.009204
3.64848 10.46927 10.42827 0.003153 -0.015034 -0.008120
2.97435 9.39690 9.32629 -0.009953 -0.000149 -0.009270
17.19845 7.09097 3.96423 0.002866 -0.001277 0.001323
18.84097 6.55803 4.35964 0.001684 0.000840 -0.000014
18.45020 5.20302 7.16598 -0.000164 -0.027256 -0.008811
15.28538 7.96184 6.28916 0.003483 0.001133 0.002627
15.82268 7.73013 7.97021 -0.001648 0.003741 0.006385
15.35592 6.32371 6.99206 -0.002021 0.000588 -0.003803
15.19654 3.39854 3.96161 0.004653 0.002590 0.003491
15.19714 4.94407 3.08068 -0.001453 -0.003074 0.005932
14.86272 4.91865 4.82278 0.001439 -0.004247 0.001337
17.84340 2.93478 5.76457 0.008823 -0.008993 -0.002199
17.79839 3.85418 2.30606 -0.010130 -0.000336 -0.026604
20.28953 8.94886 8.12254 0.006890 -0.005593 0.006897
20.58007 9.51602 5.76276 -0.002016 0.000669 0.000452
18.53321 12.93899 9.07319 -0.021350 0.021311 -0.002189
18.86762 10.63857 9.89861 -0.019231 -0.038857 0.021295
16.95126 12.20324 6.24907 0.047735 0.002954 -0.005762
18.95639 13.59456 6.40345 0.003104 -0.006092 -0.013740
18.28643 11.06595 4.03890 -0.043148 -0.023015 -0.019463
19.72768 11.90343 4.12582 -0.076145 -0.000836 0.036479
21.58328 11.34982 9.78750 0.030355 -0.014705 0.002731
21.45029 12.87542 9.11296 0.049886 0.050847 -0.023445
-----------------------------------------------------------------------------------
total drift: 0.000508 0.030694 0.001321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5460944111 eV
energy without entropy= -383.5851414277 energy(sigma->0) = -383.55911008
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
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 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.239 1.898
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 4.201
20 1.246 2.942 0.011 4.198
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 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.962 2.238 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.236 0.014 3.213
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 0.162 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 0.156
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 0.153
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 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 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 309.840
User time (sec): 304.837
System time (sec): 5.003
Elapsed time (sec): 310.176
Maximum memory used (kb): 2873392.
Average memory used (kb): N/A
Minor page faults: 247100
Major page faults: 0
Voluntary context switches: 5084