./iterations/neb0_image01_iter8_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 00:39:17
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 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 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- 55 1.10 56 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- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
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 0.671- 51 1.02 50 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.75
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.01 71 1.01 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
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 0.321- 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 0.568 0.652- 30 1.01
72 0.715 0.644 0.607- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.349256580 0.559881890 0.421634900
0.361870150 0.450914510 0.568086150
0.453575800 0.544428740 0.411179340
0.592697820 0.322762810 0.310242380
0.528661190 0.365050890 0.463844320
0.515841220 0.223063410 0.268711240
0.330206160 0.526853750 0.532674730
0.404457770 0.602019790 0.417378310
0.224953370 0.510481380 0.555344090
0.169296610 0.427482220 0.678647020
0.220939160 0.361756950 0.522774920
0.587932480 0.356350410 0.427189760
0.576732650 0.233708020 0.292339600
0.654300020 0.476238590 0.460869180
0.645201980 0.584882640 0.598242020
0.614821590 0.610910250 0.408901990
0.333471440 0.587128310 0.607926190
0.277229110 0.504933480 0.524732130
0.406129240 0.646365890 0.512507100
0.404813270 0.653017880 0.329694760
0.616546620 0.307243450 0.495275230
0.610555680 0.431347090 0.432232350
0.592049410 0.195048490 0.386593790
0.606459360 0.196667600 0.212452180
0.205335440 0.431768000 0.586785500
0.222139710 0.374235110 0.409229670
0.121774770 0.475806800 0.671477960
0.638804260 0.557245480 0.487978690
0.625895850 0.591838980 0.299254690
0.698172310 0.604699250 0.634564680
0.348823280 0.519463900 0.371596890
0.324328600 0.597031550 0.399632560
0.357262870 0.619317290 0.594880560
0.358539400 0.409922000 0.519588680
0.349195740 0.432862540 0.632584100
0.397584220 0.461904760 0.576369260
0.485377220 0.572063680 0.410387410
0.452170470 0.513825050 0.350206690
0.454548360 0.510229590 0.468610920
0.431347010 0.675767390 0.522824760
0.433173040 0.661705170 0.300847180
0.219202740 0.556168250 0.633343500
0.199465710 0.537077490 0.477627730
0.156416940 0.355755870 0.686779910
0.192339150 0.451802870 0.760532730
0.266851910 0.340097850 0.547729330
0.187801410 0.308377880 0.543129240
0.248595600 0.398166340 0.381274720
0.193669330 0.384832460 0.375228200
0.121600980 0.523413230 0.695236700
0.099124290 0.469836580 0.621700160
0.573280480 0.354529220 0.264294500
0.628028500 0.327901660 0.290652080
0.614999640 0.260124580 0.477753480
0.509528080 0.398040920 0.419281130
0.527438520 0.386506590 0.531380000
0.511872410 0.316139710 0.466205550
0.506523400 0.169958790 0.264062110
0.506599630 0.247227440 0.205345630
0.495426890 0.245967830 0.321449840
0.594718610 0.146703560 0.384343760
0.593264060 0.192678170 0.153730200
0.676313550 0.447409340 0.541557120
0.686009260 0.475789550 0.384252870
0.617756390 0.647042470 0.605008540
0.628913630 0.531938340 0.660117230
0.565136400 0.610087110 0.416605190
0.631874680 0.679754880 0.427039350
0.609586720 0.553119730 0.269247880
0.657691250 0.595195000 0.274949650
0.719378680 0.567579550 0.652443200
0.714951880 0.643678050 0.607490870
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)
0.34925658 0.55988189 0.42163490
0.36187015 0.45091451 0.56808615
0.45357580 0.54442874 0.41117934
0.59269782 0.32276281 0.31024238
0.52866119 0.36505089 0.46384432
0.51584122 0.22306341 0.26871124
0.33020616 0.52685375 0.53267473
0.40445777 0.60201979 0.41737831
0.22495337 0.51048138 0.55534409
0.16929661 0.42748222 0.67864702
0.22093916 0.36175695 0.52277492
0.58793248 0.35635041 0.42718976
0.57673265 0.23370802 0.29233960
0.65430002 0.47623859 0.46086918
0.64520198 0.58488264 0.59824202
0.61482159 0.61091025 0.40890199
0.33347144 0.58712831 0.60792619
0.27722911 0.50493348 0.52473213
0.40612924 0.64636589 0.51250710
0.40481327 0.65301788 0.32969476
0.61654662 0.30724345 0.49527523
0.61055568 0.43134709 0.43223235
0.59204941 0.19504849 0.38659379
0.60645936 0.19666760 0.21245218
0.20533544 0.43176800 0.58678550
0.22213971 0.37423511 0.40922967
0.12177477 0.47580680 0.67147796
0.63880426 0.55724548 0.48797869
0.62589585 0.59183898 0.29925469
0.69817231 0.60469925 0.63456468
0.34882328 0.51946390 0.37159689
0.32432860 0.59703155 0.39963256
0.35726287 0.61931729 0.59488056
0.35853940 0.40992200 0.51958868
0.34919574 0.43286254 0.63258410
0.39758422 0.46190476 0.57636926
0.48537722 0.57206368 0.41038741
0.45217047 0.51382505 0.35020669
0.45454836 0.51022959 0.46861092
0.43134701 0.67576739 0.52282476
0.43317304 0.66170517 0.30084718
0.21920274 0.55616825 0.63334350
0.19946571 0.53707749 0.47762773
0.15641694 0.35575587 0.68677991
0.19233915 0.45180287 0.76053273
0.26685191 0.34009785 0.54772933
0.18780141 0.30837788 0.54312924
0.24859560 0.39816634 0.38127472
0.19366933 0.38483246 0.37522820
0.12160098 0.52341323 0.69523670
0.09912429 0.46983658 0.62170016
0.57328048 0.35452922 0.26429450
0.62802850 0.32790166 0.29065208
0.61499964 0.26012458 0.47775348
0.50952808 0.39804092 0.41928113
0.52743852 0.38650659 0.53138000
0.51187241 0.31613971 0.46620555
0.50652340 0.16995879 0.26406211
0.50659963 0.24722744 0.20534563
0.49542689 0.24596783 0.32144984
0.59471861 0.14670356 0.38434376
0.59326406 0.19267817 0.15373020
0.67631355 0.44740934 0.54155712
0.68600926 0.47578955 0.38425287
0.61775639 0.64704247 0.60500854
0.62891363 0.53193834 0.66011723
0.56513640 0.61008711 0.41660519
0.63187468 0.67975488 0.42703935
0.60958672 0.55311973 0.26924788
0.65769125 0.59519500 0.27494965
0.71937868 0.56757955 0.65244320
0.71495188 0.64367805 0.60749087
position of ions in cartesian coordinates (Angst):
10.47769740 11.19763780 6.32452350
10.85610450 9.01829020 8.52129225
13.60727400 10.88857480 6.16769010
17.78093460 6.45525620 4.65363570
15.85983570 7.30101780 6.95766480
15.47523660 4.46126820 4.03066860
9.90618480 10.53707500 7.99012095
12.13373310 12.04039580 6.26067465
6.74860110 10.20962760 8.33016135
5.07889830 8.54964440 10.17970530
6.62817480 7.23513900 7.84162380
17.63797440 7.12700820 6.40784640
17.30197950 4.67416040 4.38509400
19.62900060 9.52477180 6.91303770
19.35605940 11.69765280 8.97363030
18.44464770 12.21820500 6.13352985
10.00414320 11.74256620 9.11889285
8.31687330 10.09866960 7.87098195
12.18387720 12.92731780 7.68760650
12.14439810 13.06035760 4.94542140
18.49639860 6.14486900 7.42912845
18.31667040 8.62694180 6.48348525
17.76148230 3.90096980 5.79890685
18.19378080 3.93335200 3.18678270
6.16006320 8.63536000 8.80178250
6.66419130 7.48470220 6.13844505
3.65324310 9.51613600 10.07216940
19.16412780 11.14490960 7.31968035
18.77687550 11.83677960 4.48882035
20.94516930 12.09398500 9.51847020
10.46469840 10.38927800 5.57395335
9.72985800 11.94063100 5.99448840
10.71788610 12.38634580 8.92320840
10.75618200 8.19844000 7.79383020
10.47587220 8.65725080 9.48876150
11.92752660 9.23809520 8.64553890
14.56131660 11.44127360 6.15581115
13.56511410 10.27650100 5.25310035
13.63645080 10.20459180 7.02916380
12.94041030 13.51534780 7.84237140
12.99519120 13.23410340 4.51270770
6.57608220 11.12336500 9.50015250
5.98397130 10.74154980 7.16441595
4.69250820 7.11511740 10.30169865
5.77017450 9.03605740 11.40799095
8.00555730 6.80195700 8.21593995
5.63404230 6.16755760 8.14693860
7.45786800 7.96332680 5.71912080
5.81007990 7.69664920 5.62842300
3.64802940 10.46826460 10.42855050
2.97372870 9.39673160 9.32550240
17.19841440 7.09058440 3.96441750
18.84085500 6.55803320 4.35978120
18.44998920 5.20249160 7.16630220
15.28584240 7.96081840 6.28921695
15.82315560 7.73013180 7.97070000
15.35617230 6.32279420 6.99308325
15.19570200 3.39917580 3.96093165
15.19798890 4.94454880 3.08018445
14.86280670 4.91935660 4.82174760
17.84155830 2.93407120 5.76515640
17.79792180 3.85356340 2.30595300
20.28940650 8.94818680 8.12335680
20.58027780 9.51579100 5.76379305
18.53269170 12.94084940 9.07512810
18.86740890 10.63876680 9.90175845
16.95409200 12.20174220 6.24907785
18.95624040 13.59509760 6.40559025
18.28760160 11.06239460 4.03871820
19.73073750 11.90390000 4.12424475
21.58136040 11.35159100 9.78664800
21.44855640 12.87356100 9.11236305
--------------------------------------------------------------------------------------------------------
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) : 0.1616690E+04 (-0.4227486E+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 = 14260.97555748
-Hartree energ DENC = -19779.64965883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60268509
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02102042
eigenvalues EBANDS = -934.06730708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.69020843 eV
energy without entropy = 1616.71122885 energy(sigma->0) = 1616.69721523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320465E+04 (-0.1243331E+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 = 14260.97555748
-Hartree energ DENC = -19779.64965883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60268509
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05100898
eigenvalues EBANDS = -2254.60469708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.22484783 eV
energy without entropy = 296.17383885 energy(sigma->0) = 296.20784483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542505E+03 (-0.6506919E+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 = 14260.97555748
-Hartree energ DENC = -19779.64965883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60268509
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01599903
eigenvalues EBANDS = -2908.82015182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02561687 eV
energy without entropy = -358.04161589 energy(sigma->0) = -358.03094987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7548463E+02 (-0.7518144E+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 = 14260.97555748
-Hartree energ DENC = -19779.64965883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60268509
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03038103
eigenvalues EBANDS = -2984.31916243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51024547 eV
energy without entropy = -433.54062650 energy(sigma->0) = -433.52037248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712186E+01 (-0.1709308E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2941327 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -19779.64965883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60268509
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060201
eigenvalues EBANDS = -2986.03156969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22243175 eV
energy without entropy = -435.25303376 energy(sigma->0) = -435.23263242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607891E+02 (-0.1504569E+02)
number of electron 183.9999969 magnetization
augmentation part 6.3959783 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21206E+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 = 14260.97555748
-Hartree energ DENC = -20206.55723085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95126043
PAW double counting = 10126.43282392 -9980.94999031
entropy T*S EENTRO = 0.04210439
eigenvalues EBANDS = -2533.27975154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14352088 eV
energy without entropy = -389.18562527 energy(sigma->0) = -389.15755568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3528146E+01 (-0.1237680E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1021337 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20346.68291713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17085375
PAW double counting = 15029.15641382 -14884.39199225
entropy T*S EENTRO = 0.04222662
eigenvalues EBANDS = -2397.12722307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61537519 eV
energy without entropy = -385.65760181 energy(sigma->0) = -385.62945073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1459009E+01 (-0.2259802E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1977326 magnetization
Broyden mixing:
rms(total) = 0.42717E+00 rms(broyden)= 0.42711E+00
rms(prec ) = 0.44568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
2.2844 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20417.65855794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18849464
PAW double counting = 17254.53056194 -17109.97727022
entropy T*S EENTRO = 0.02742226
eigenvalues EBANDS = -2328.48427975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15636599 eV
energy without entropy = -384.18378825 energy(sigma->0) = -384.16550674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5750312E+00 (-0.6443250E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1674869 magnetization
Broyden mixing:
rms(total) = 0.10509E+00 rms(broyden)= 0.10496E+00
rms(prec ) = 0.12562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.2810 1.0086 1.0086 1.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20499.08927311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43523711
PAW double counting = 18945.41304355 -18801.16413541
entropy T*S EENTRO = 0.03547237
eigenvalues EBANDS = -2250.42894237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58133478 eV
energy without entropy = -383.61680715 energy(sigma->0) = -383.59315890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4085410E-01 (-0.3815805E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1578476 magnetization
Broyden mixing:
rms(total) = 0.79225E-01 rms(broyden)= 0.79106E-01
rms(prec ) = 0.94724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.2508 1.3661 1.0250 1.0250 0.6456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20517.60003118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93125626
PAW double counting = 18992.86627923 -18848.56930323
entropy T*S EENTRO = 0.02979817
eigenvalues EBANDS = -2232.41574300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54048067 eV
energy without entropy = -383.57027884 energy(sigma->0) = -383.55041339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2530944E-01 (-0.3168041E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1552876 magnetization
Broyden mixing:
rms(total) = 0.63424E-01 rms(broyden)= 0.63387E-01
rms(prec ) = 0.78002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
2.2652 1.3801 0.9335 0.9335 1.0904 1.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20528.30327032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14801615
PAW double counting = 18993.00183050 -18848.66098206
entropy T*S EENTRO = 0.03906572
eigenvalues EBANDS = -2221.95709430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51517123 eV
energy without entropy = -383.55423695 energy(sigma->0) = -383.52819314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1677721E-01 (-0.8949757E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1533785 magnetization
Broyden mixing:
rms(total) = 0.77133E-01 rms(broyden)= 0.76896E-01
rms(prec ) = 0.90714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
2.2854 2.2854 1.1445 1.1445 0.9344 0.6237 0.6237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20541.90218609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42485672
PAW double counting = 19000.31332042 -18855.93616853
entropy T*S EENTRO = 0.03961399
eigenvalues EBANDS = -2208.65509361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49839402 eV
energy without entropy = -383.53800801 energy(sigma->0) = -383.51159868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1293431E-01 (-0.1785820E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1537222 magnetization
Broyden mixing:
rms(total) = 0.37292E-01 rms(broyden)= 0.36867E-01
rms(prec ) = 0.47218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.4090 2.4090 1.1560 1.1560 0.9866 0.6793 0.6793 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20557.27876566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68806326
PAW double counting = 18978.45221254 -18834.01631082
entropy T*S EENTRO = 0.03979170
eigenvalues EBANDS = -2193.58771379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48545970 eV
energy without entropy = -383.52525140 energy(sigma->0) = -383.49872360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7164901E-04 (-0.1539754E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1519787 magnetization
Broyden mixing:
rms(total) = 0.31045E-01 rms(broyden)= 0.30974E-01
rms(prec ) = 0.40167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
2.6860 2.6860 1.0583 1.0583 1.0035 1.0035 0.5872 0.5872 0.5281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20564.04521331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79890484
PAW double counting = 18972.83739586 -18828.39145921
entropy T*S EENTRO = 0.04139318
eigenvalues EBANDS = -2186.94367250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48538805 eV
energy without entropy = -383.52678123 energy(sigma->0) = -383.49918578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2242455E-02 (-0.3206136E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1500970 magnetization
Broyden mixing:
rms(total) = 0.33893E-01 rms(broyden)= 0.33748E-01
rms(prec ) = 0.39874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
3.1686 2.5713 1.1499 1.1499 1.0603 1.0603 0.8922 0.5545 0.5545 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20572.36966728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91656606
PAW double counting = 18953.85892517 -18809.39642499
entropy T*S EENTRO = 0.03884720
eigenvalues EBANDS = -2178.75313975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48763051 eV
energy without entropy = -383.52647770 energy(sigma->0) = -383.50057957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6170642E-02 (-0.1651493E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1489258 magnetization
Broyden mixing:
rms(total) = 0.13030E-01 rms(broyden)= 0.12931E-01
rms(prec ) = 0.18241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
3.4178 2.4741 1.3533 1.3533 1.0252 1.0252 1.0887 0.8924 0.5381 0.5381
0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20579.86784703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00453920
PAW double counting = 18940.15773683 -18795.68673212
entropy T*S EENTRO = 0.03889409
eigenvalues EBANDS = -2171.35765521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49380115 eV
energy without entropy = -383.53269524 energy(sigma->0) = -383.50676585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1249480E-01 (-0.3208016E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1484307 magnetization
Broyden mixing:
rms(total) = 0.95666E-02 rms(broyden)= 0.95389E-02
rms(prec ) = 0.13181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
3.9390 2.4797 1.9615 1.2479 1.0963 1.0963 0.9788 0.9488 0.9488 0.5412
0.5412 0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20586.35709826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06184491
PAW double counting = 18934.39381396 -18789.92409135
entropy T*S EENTRO = 0.03904275
eigenvalues EBANDS = -2164.93707104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50629595 eV
energy without entropy = -383.54533870 energy(sigma->0) = -383.51931020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1191525E-01 (-0.1717178E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1488469 magnetization
Broyden mixing:
rms(total) = 0.80716E-02 rms(broyden)= 0.80579E-02
rms(prec ) = 0.10063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
4.9170 2.3689 2.3689 1.2633 1.2633 1.0435 1.0435 1.0215 1.0215 0.8719
0.5433 0.5433 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20591.98500832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08757880
PAW double counting = 18925.29817033 -18780.82535475
entropy T*S EENTRO = 0.03946590
eigenvalues EBANDS = -2159.35032623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51821120 eV
energy without entropy = -383.55767709 energy(sigma->0) = -383.53136649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8046540E-02 (-0.8166991E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1485874 magnetization
Broyden mixing:
rms(total) = 0.46439E-02 rms(broyden)= 0.46398E-02
rms(prec ) = 0.58412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
5.7615 2.6463 2.5621 1.4565 1.4565 1.3036 1.0298 1.0298 0.9912 0.9912
0.7928 0.5433 0.5433 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20595.53847815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10659362
PAW double counting = 18924.74869968 -18780.27388384
entropy T*S EENTRO = 0.03922102
eigenvalues EBANDS = -2155.82567315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52625774 eV
energy without entropy = -383.56547876 energy(sigma->0) = -383.53933141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9345137E-02 (-0.8699070E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1480972 magnetization
Broyden mixing:
rms(total) = 0.27668E-02 rms(broyden)= 0.27532E-02
rms(prec ) = 0.33957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
6.6049 2.9872 2.4062 1.5580 1.5580 1.0501 1.0501 1.2029 1.0176 1.0176
0.8400 0.8400 0.5434 0.5434 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20597.42861711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10204774
PAW double counting = 18930.93112282 -18786.45628292
entropy T*S EENTRO = 0.03908717
eigenvalues EBANDS = -2153.94022365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53560287 eV
energy without entropy = -383.57469005 energy(sigma->0) = -383.54863193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2377515E-02 (-0.8709451E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1482322 magnetization
Broyden mixing:
rms(total) = 0.24809E-02 rms(broyden)= 0.24797E-02
rms(prec ) = 0.29890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
6.9048 3.1621 2.3617 1.7914 1.7914 1.1139 1.1139 1.1236 1.0922 1.0922
0.9233 0.9233 0.7718 0.5433 0.5433 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20597.86985648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09747215
PAW double counting = 18930.88658456 -18786.41070192
entropy T*S EENTRO = 0.03906564
eigenvalues EBANDS = -2153.49780743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53798039 eV
energy without entropy = -383.57704603 energy(sigma->0) = -383.55100227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3133104E-02 (-0.1766224E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1484094 magnetization
Broyden mixing:
rms(total) = 0.13130E-02 rms(broyden)= 0.13087E-02
rms(prec ) = 0.16279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
7.5228 3.7947 2.3514 1.9237 1.9237 1.0751 1.0751 1.1665 1.1665 1.1240
0.9926 0.9926 0.5433 0.5433 0.9297 0.7638 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20598.09389373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09143312
PAW double counting = 18932.03565983 -18787.55934138
entropy T*S EENTRO = 0.03915869
eigenvalues EBANDS = -2153.27139310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54111349 eV
energy without entropy = -383.58027219 energy(sigma->0) = -383.55416639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2020615E-02 (-0.1105636E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1482915 magnetization
Broyden mixing:
rms(total) = 0.17606E-02 rms(broyden)= 0.17550E-02
rms(prec ) = 0.19921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
7.7401 4.0087 2.3959 2.3959 1.4955 1.4955 1.1678 1.1678 1.0729 1.0729
0.9658 0.9658 0.8700 0.8700 0.5433 0.5433 0.7903 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20598.26024686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08869754
PAW double counting = 18934.38283202 -18789.90665156
entropy T*S EENTRO = 0.03925626
eigenvalues EBANDS = -2153.10428458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54313411 eV
energy without entropy = -383.58239036 energy(sigma->0) = -383.55621952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4578890E-03 (-0.1982353E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1481994 magnetization
Broyden mixing:
rms(total) = 0.58810E-03 rms(broyden)= 0.58170E-03
rms(prec ) = 0.71259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6801
7.9300 4.4227 2.5023 2.5023 1.5582 1.5582 1.1023 1.1023 1.0149 1.0149
1.1096 1.0625 1.0625 0.5433 0.5433 0.8828 0.8828 0.7807 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20598.28425826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08749891
PAW double counting = 18933.79584144 -18789.31960586
entropy T*S EENTRO = 0.03916310
eigenvalues EBANDS = -2153.07949440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54359200 eV
energy without entropy = -383.58275509 energy(sigma->0) = -383.55664636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4265593E-03 (-0.1402735E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1482054 magnetization
Broyden mixing:
rms(total) = 0.57227E-03 rms(broyden)= 0.57191E-03
rms(prec ) = 0.68985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
8.3609 4.7801 2.6588 2.6588 1.7706 1.7706 1.1713 1.1713 1.2020 1.0462
1.0462 0.5433 0.5433 1.0158 1.0158 0.9016 0.9016 0.8234 0.8234 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20598.28891458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08659690
PAW double counting = 18933.57809482 -18789.10181631
entropy T*S EENTRO = 0.03919502
eigenvalues EBANDS = -2153.07443748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54401855 eV
energy without entropy = -383.58321358 energy(sigma->0) = -383.55708356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3364284E-03 (-0.1621691E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1482215 magnetization
Broyden mixing:
rms(total) = 0.35813E-03 rms(broyden)= 0.35459E-03
rms(prec ) = 0.41251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7267
8.4321 5.1827 2.6902 2.6902 1.8269 1.8269 1.0891 1.0891 1.2305 1.0421
1.0421 1.1451 1.1451 0.5433 0.5433 0.9683 0.9683 0.8221 0.8185 0.8185
0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20598.31191094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08615340
PAW double counting = 18932.63848396 -18788.16219211
entropy T*S EENTRO = 0.03915571
eigenvalues EBANDS = -2153.05130808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54435498 eV
energy without entropy = -383.58351069 energy(sigma->0) = -383.55740689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1066914E-03 (-0.2936514E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1482246 magnetization
Broyden mixing:
rms(total) = 0.19800E-03 rms(broyden)= 0.19792E-03
rms(prec ) = 0.23808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
8.6791 5.4759 3.1319 2.5548 1.9306 1.9306 1.1633 1.1633 1.4201 1.4201
0.3463 0.5433 0.5433 1.0667 1.0667 1.0396 1.0396 1.0532 0.8766 0.8766
0.7721 0.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20598.31445416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08611813
PAW double counting = 18932.49922149 -18788.02304997
entropy T*S EENTRO = 0.03916590
eigenvalues EBANDS = -2153.04872615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54446167 eV
energy without entropy = -383.58362757 energy(sigma->0) = -383.55751697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.8858432E-04 (-0.4364315E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1482063 magnetization
Broyden mixing:
rms(total) = 0.19917E-03 rms(broyden)= 0.19901E-03
rms(prec ) = 0.21901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
8.7039 5.5420 3.0364 2.4800 1.9553 1.9553 1.1452 1.1452 1.2496 1.2496
0.3463 0.5433 0.5433 1.0587 1.0587 1.1256 1.1256 1.0759 0.9010 0.9010
0.7886 0.7596 0.7596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20598.32700972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08645740
PAW double counting = 18932.48958353 -18788.01347449
entropy T*S EENTRO = 0.03916141
eigenvalues EBANDS = -2153.03653147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54455026 eV
energy without entropy = -383.58371167 energy(sigma->0) = -383.55760406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4692058E-05 (-0.7799963E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1482063 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.97555748
-Hartree energ DENC = -20598.32783996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08648960
PAW double counting = 18932.58715557 -18788.11104832
entropy T*S EENTRO = 0.03916495
eigenvalues EBANDS = -2153.03573987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54455495 eV
energy without entropy = -383.58371990 energy(sigma->0) = -383.55760993
--------------------------------------------------------------------------------------------------------
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 -57.6108 2 -57.5299 3 -57.9239 4 -57.7049 5 -57.6307
6 -58.0373 7 -93.1784 8 -93.4828 9 -93.2667 10 -92.9868
11 -92.9414 12 -93.2430 13 -93.6034 14 -93.2870 15 -93.0206
16 -93.1555 17 -79.4798 18 -79.9064 19 -80.4140 20 -80.1742
21 -79.5575 22 -79.9240 23 -80.5159 24 -80.2905 25 -72.1464
26 -72.3337 27 -72.4755 28 -72.1490 29 -72.6475 30 -72.3647
31 -41.7156 32 -41.6368 33 -43.5275 34 -41.3402 35 -41.2871
36 -41.3731 37 -41.7136 38 -41.7304 39 -41.6838 40 -44.7644
41 -44.5948 42 -40.0264 43 -39.9267 44 -39.9892 45 -39.9878
46 -39.9025 47 -39.9773 48 -43.0480 49 -43.0675 50 -43.1695
51 -43.1908 52 -41.8317 53 -41.7340 54 -43.6347 55 -41.4544
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61 -44.8267 62 -44.7290 63 -40.0457 64 -40.0184 65 -40.0819
66 -40.0530 67 -40.1103 68 -40.1310 69 -43.3070 70 -43.2646
71 -43.1304 72 -43.1527
E-fermi : -5.3229 XC(G=0): -1.0492 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0744 2.00000
2 -24.9262 2.00000
3 -24.5090 2.00000
4 -24.4221 2.00000
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6 -24.2028 2.00000
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24 -13.3369 2.00000
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88 -6.0324 2.00001
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91 -5.5061 2.02804
92 -5.4578 1.90110
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94 -0.7482 -0.00000
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106 0.3465 0.00000
107 0.3900 0.00000
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112 0.5770 0.00000
113 0.6003 0.00000
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123 0.9112 0.00000
124 0.9169 0.00000
125 0.9864 0.00000
126 1.0102 0.00000
127 1.0495 0.00000
128 1.0586 0.00000
129 1.0915 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.441 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.019 -0.194 -0.116 0.002 -0.030 -0.018
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0.019 -0.014 1.593 -0.005 0.003 0.137 0.005 -0.006
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-0.116 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
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-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 2996.87592 5398.71003 5865.37725 961.19176 1028.50972 -825.51823
Hartree 5088.42277 7419.51496 8090.38132 728.18210 866.38058 -786.33701
E(xc) -724.01005 -723.55554 -724.01815 0.72254 0.40379 0.01099
Local -10066.54390-14780.22089-15960.19687 -1647.01310 -1882.06961 1624.45855
n-local -63.44095 -63.57364 -66.42048 0.25670 0.55653 1.09765
augment 10.07935 9.30476 11.92926 -2.13272 -0.59451 -0.49992
Kinetic 2734.15132 2715.96580 2758.81145 -41.20609 -13.05446 -13.14885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7027913 -11.0917728 -11.3734619 0.0011836 0.1320444 0.0631737
in kB -2.0833274 -1.9745541 -2.0247003 0.0002107 0.0235065 0.0112462
external PRESSURE = -2.0275273 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47770 11.19764 6.32452 0.005507 -0.003471 -0.001609
10.85610 9.01829 8.52129 0.001981 -0.000008 -0.001392
13.60727 10.88857 6.16769 0.010813 0.000276 -0.005162
17.78093 6.45526 4.65364 0.007917 0.011536 -0.002244
15.85984 7.30102 6.95766 0.004705 0.007664 -0.002924
15.47524 4.46127 4.03067 0.004291 0.004105 0.003987
9.90618 10.53708 7.99012 -0.059413 -0.020235 -0.003068
12.13373 12.04040 6.26067 0.006037 -0.002482 0.005497
6.74860 10.20963 8.33016 -0.065462 -0.006069 0.017381
5.07890 8.54964 10.17971 -0.001325 0.000112 -0.013224
6.62817 7.23514 7.84162 -0.013115 0.016884 0.006030
17.63797 7.12701 6.40785 -0.020697 -0.050855 0.017978
17.30198 4.67416 4.38509 0.007230 -0.020953 -0.002993
19.62900 9.52477 6.91304 0.001493 -0.048483 0.031237
19.35606 11.69765 8.97363 0.130823 0.052313 0.109992
18.44465 12.21821 6.13353 -0.005556 0.027103 0.122518
10.00414 11.74257 9.11889 0.030247 0.028407 -0.002029
8.31687 10.09867 7.87098 0.117330 0.013200 -0.016721
12.18388 12.92732 7.68761 0.016084 0.008885 0.010483
12.14440 13.06036 4.94542 0.020655 0.016812 -0.009235
18.49640 6.14487 7.42913 -0.008410 0.023603 -0.008845
18.31667 8.62694 6.48349 0.034173 0.053647 0.000752
17.76148 3.90097 5.79891 0.002126 0.006770 -0.004423
18.19378 3.93335 3.18678 0.000026 0.006855 0.020878
6.16006 8.63536 8.80178 -0.002025 -0.003742 0.001547
6.66419 7.48470 6.13845 0.016054 0.004153 -0.000164
3.65324 9.51614 10.07217 0.015161 0.012171 0.021203
19.16413 11.14491 7.31968 -0.037415 0.010940 -0.094279
18.77688 11.83678 4.48882 0.189824 -0.137313 -0.222049
20.94517 12.09399 9.51847 -0.313152 -0.059920 0.021209
10.46470 10.38928 5.57395 -0.000906 -0.006025 -0.003439
9.72986 11.94063 5.99449 -0.010625 0.000274 -0.001490
10.71789 12.38635 8.92321 -0.028408 -0.027588 0.004894
10.75618 8.19844 7.79383 0.000095 -0.004219 0.000886
10.47587 8.65725 9.48876 0.000566 -0.002745 0.003761
11.92753 9.23810 8.64554 -0.004836 -0.000505 -0.000870
14.56132 11.44127 6.15581 -0.011821 -0.004723 0.002619
13.56511 10.27650 5.25310 0.003702 0.000237 0.003897
13.63645 10.20459 7.02916 -0.002002 0.005545 -0.004334
12.94041 13.51535 7.84237 -0.021006 -0.011290 -0.006268
12.99519 13.23410 4.51271 -0.024577 -0.005827 0.008323
6.57608 11.12336 9.50015 -0.000781 -0.000949 -0.002254
5.98397 10.74155 7.16442 -0.003114 0.001832 -0.002615
4.69251 7.11512 10.30170 0.002765 0.004052 0.004351
5.77017 9.03606 11.40799 0.003683 0.005238 0.005189
8.00556 6.80196 8.21594 0.006848 -0.004859 -0.004015
5.63404 6.16756 8.14694 -0.001653 -0.005387 -0.000750
7.45787 7.96333 5.71912 -0.005015 0.000291 -0.001439
5.81008 7.69665 5.62842 -0.011157 0.006863 -0.008164
3.64803 10.46826 10.42855 0.000561 -0.007479 -0.007460
2.97373 9.39673 9.32550 -0.005611 0.001118 -0.005680
17.19841 7.09058 3.96442 0.000216 0.000777 -0.001256
18.84085 6.55803 4.35978 -0.002497 -0.002027 -0.000632
18.44999 5.20249 7.16630 0.000221 -0.008849 -0.004547
15.28584 7.96082 6.28922 -0.001046 0.001977 0.002051
15.82316 7.73013 7.97070 -0.001680 -0.001521 -0.005205
15.35617 6.32279 6.99308 -0.000700 0.002329 -0.004617
15.19570 3.39918 3.96093 0.003239 -0.007399 0.002706
15.19799 4.94455 3.08018 -0.004372 -0.001378 0.000149
14.86281 4.91936 4.82175 -0.002057 -0.002516 0.005465
17.84156 2.93407 5.76516 0.007769 0.002106 -0.003386
17.79792 3.85356 2.30595 -0.004001 0.000919 -0.013036
20.28941 8.94819 8.12336 -0.006047 0.007564 -0.018565
20.58028 9.51579 5.76379 0.001364 0.003601 -0.013936
18.53269 12.94085 9.07513 0.001105 -0.011868 -0.015342
18.86741 10.63877 9.90176 -0.001563 -0.003840 -0.018519
16.95409 12.20174 6.24908 -0.015822 0.003622 0.001563
18.95624 13.59510 6.40559 -0.004179 -0.016262 -0.014061
18.28760 11.06239 4.03872 0.034954 0.102871 0.055146
19.73074 11.90390 4.12424 -0.205288 -0.005552 0.092871
21.58136 11.35159 9.78665 0.106395 -0.102275 0.035831
21.44856 12.87356 9.11236 0.111375 0.141964 -0.068155
-----------------------------------------------------------------------------------
total drift: 0.001383 0.025667 0.005407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5445549507 eV
energy without entropy= -383.5837199019 energy(sigma->0) = -383.55760993
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.959 0.317 1.948
9 0.675 0.966 0.273 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.317 1.947
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
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 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.975 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.238 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.240 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
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 0.152
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
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): 294.082
User time (sec): 289.967
System time (sec): 4.115
Elapsed time (sec): 294.277
Maximum memory used (kb): 2895220.
Average memory used (kb): N/A
Minor page faults: 229127
Major page faults: 0
Voluntary context switches: 3795