iterations/neb0_image01_iter26_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 02:15:53
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 0.428 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 1.72 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- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 70 1.02 69 1.02 16 1.72
30 0.698 0.605 0.635- 71 1.02 72 1.02 15 1.72
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 0.322- 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 0.609 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 1.02
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)
0.349264360 0.559845800 0.421597860
0.361854180 0.450870820 0.568101020
0.453580220 0.544426820 0.411141440
0.592700790 0.322791180 0.310236100
0.528646240 0.365105390 0.463795040
0.515841570 0.223045240 0.268770800
0.330187460 0.526803570 0.532659650
0.404461870 0.602009490 0.417379730
0.224921440 0.510455970 0.555298160
0.169310710 0.427502910 0.678686480
0.220923570 0.361769200 0.522755460
0.587913080 0.356364940 0.427195890
0.576741390 0.233717810 0.292344710
0.654313270 0.476233620 0.460869200
0.645272340 0.584918570 0.598351170
0.614791450 0.610908170 0.409011080
0.333485020 0.587092280 0.607936130
0.277232310 0.504954970 0.524681320
0.406147690 0.646269090 0.512597320
0.404823950 0.653185620 0.329832850
0.616518090 0.307283320 0.495272370
0.610562330 0.431380190 0.432226700
0.592091250 0.195087690 0.386586360
0.606457400 0.196663320 0.212490330
0.205319280 0.431751630 0.586784990
0.222132870 0.374359410 0.409222590
0.121809170 0.475851030 0.671560410
0.638803210 0.557276550 0.487895690
0.626023250 0.591502080 0.299413480
0.698099550 0.604724830 0.634853790
0.348827010 0.519407220 0.371575640
0.324284990 0.596947930 0.399635870
0.357244090 0.619243340 0.594839310
0.358544820 0.409862330 0.519628400
0.349216850 0.432815450 0.632627380
0.397564100 0.461900410 0.576353950
0.485375230 0.572058990 0.410422930
0.452218040 0.513790850 0.350208230
0.454536500 0.510257820 0.468589960
0.431291700 0.675782140 0.522775590
0.433127330 0.661664670 0.300804080
0.219193610 0.556146760 0.633318490
0.199438680 0.537082930 0.477561060
0.156440150 0.355779090 0.686860770
0.192377170 0.451853900 0.760543150
0.266860230 0.340063680 0.547642570
0.187796070 0.308338700 0.543096470
0.248596710 0.398189970 0.381201930
0.193649850 0.384896320 0.375160760
0.121624930 0.523461180 0.695198900
0.099146650 0.469851670 0.621767660
0.573286070 0.354555760 0.264281710
0.628035460 0.327906510 0.290640110
0.615008380 0.260133120 0.477713110
0.509514030 0.398112970 0.419279260
0.527416380 0.386515750 0.531350830
0.511857600 0.316199550 0.466106820
0.506564470 0.169922420 0.264130350
0.506561660 0.247192160 0.205407350
0.495425030 0.245915630 0.321540890
0.594808850 0.146740220 0.384288360
0.593277630 0.192721180 0.153701190
0.676331050 0.447436890 0.541515240
0.686001350 0.475802270 0.384170580
0.617757580 0.646982050 0.604855610
0.628901770 0.531841910 0.659950920
0.565090050 0.610185740 0.416606820
0.631881250 0.679711150 0.426855730
0.609461690 0.553239160 0.269173440
0.657594480 0.595172610 0.275084950
0.719444600 0.567524990 0.652489830
0.715028540 0.643767390 0.607581990
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)
0.34926436 0.55984580 0.42159786
0.36185418 0.45087082 0.56810102
0.45358022 0.54442682 0.41114144
0.59270079 0.32279118 0.31023610
0.52864624 0.36510539 0.46379504
0.51584157 0.22304524 0.26877080
0.33018746 0.52680357 0.53265965
0.40446187 0.60200949 0.41737973
0.22492144 0.51045597 0.55529816
0.16931071 0.42750291 0.67868648
0.22092357 0.36176920 0.52275546
0.58791308 0.35636494 0.42719589
0.57674139 0.23371781 0.29234471
0.65431327 0.47623362 0.46086920
0.64527234 0.58491857 0.59835117
0.61479145 0.61090817 0.40901108
0.33348502 0.58709228 0.60793613
0.27723231 0.50495497 0.52468132
0.40614769 0.64626909 0.51259732
0.40482395 0.65318562 0.32983285
0.61651809 0.30728332 0.49527237
0.61056233 0.43138019 0.43222670
0.59209125 0.19508769 0.38658636
0.60645740 0.19666332 0.21249033
0.20531928 0.43175163 0.58678499
0.22213287 0.37435941 0.40922259
0.12180917 0.47585103 0.67156041
0.63880321 0.55727655 0.48789569
0.62602325 0.59150208 0.29941348
0.69809955 0.60472483 0.63485379
0.34882701 0.51940722 0.37157564
0.32428499 0.59694793 0.39963587
0.35724409 0.61924334 0.59483931
0.35854482 0.40986233 0.51962840
0.34921685 0.43281545 0.63262738
0.39756410 0.46190041 0.57635395
0.48537523 0.57205899 0.41042293
0.45221804 0.51379085 0.35020823
0.45453650 0.51025782 0.46858996
0.43129170 0.67578214 0.52277559
0.43312733 0.66166467 0.30080408
0.21919361 0.55614676 0.63331849
0.19943868 0.53708293 0.47756106
0.15644015 0.35577909 0.68686077
0.19237717 0.45185390 0.76054315
0.26686023 0.34006368 0.54764257
0.18779607 0.30833870 0.54309647
0.24859671 0.39818997 0.38120193
0.19364985 0.38489632 0.37516076
0.12162493 0.52346118 0.69519890
0.09914665 0.46985167 0.62176766
0.57328607 0.35455576 0.26428171
0.62803546 0.32790651 0.29064011
0.61500838 0.26013312 0.47771311
0.50951403 0.39811297 0.41927926
0.52741638 0.38651575 0.53135083
0.51185760 0.31619955 0.46610682
0.50656447 0.16992242 0.26413035
0.50656166 0.24719216 0.20540735
0.49542503 0.24591563 0.32154089
0.59480885 0.14674022 0.38428836
0.59327763 0.19272118 0.15370119
0.67633105 0.44743689 0.54151524
0.68600135 0.47580227 0.38417058
0.61775758 0.64698205 0.60485561
0.62890177 0.53184191 0.65995092
0.56509005 0.61018574 0.41660682
0.63188125 0.67971115 0.42685573
0.60946169 0.55323916 0.26917344
0.65759448 0.59517261 0.27508495
0.71944460 0.56752499 0.65248983
0.71502854 0.64376739 0.60758199
position of ions in cartesian coordinates (Angst):
10.47793080 11.19691600 6.32396790
10.85562540 9.01741640 8.52151530
13.60740660 10.88853640 6.16712160
17.78102370 6.45582360 4.65354150
15.85938720 7.30210780 6.95692560
15.47524710 4.46090480 4.03156200
9.90562380 10.53607140 7.98989475
12.13385610 12.04018980 6.26069595
6.74764320 10.20911940 8.32947240
5.07932130 8.55005820 10.18029720
6.62770710 7.23538400 7.84133190
17.63739240 7.12729880 6.40793835
17.30224170 4.67435620 4.38517065
19.62939810 9.52467240 6.91303800
19.35817020 11.69837140 8.97526755
18.44374350 12.21816340 6.13516620
10.00455060 11.74184560 9.11904195
8.31696930 10.09909940 7.87021980
12.18443070 12.92538180 7.68895980
12.14471850 13.06371240 4.94749275
18.49554270 6.14566640 7.42908555
18.31686990 8.62760380 6.48340050
17.76273750 3.90175380 5.79879540
18.19372200 3.93326640 3.18735495
6.15957840 8.63503260 8.80177485
6.66398610 7.48718820 6.13833885
3.65427510 9.51702060 10.07340615
19.16409630 11.14553100 7.31843535
18.78069750 11.83004160 4.49120220
20.94298650 12.09449660 9.52280685
10.46481030 10.38814440 5.57363460
9.72854970 11.93895860 5.99453805
10.71732270 12.38486680 8.92258965
10.75634460 8.19724660 7.79442600
10.47650550 8.65630900 9.48941070
11.92692300 9.23800820 8.64530925
14.56125690 11.44117980 6.15634395
13.56654120 10.27581700 5.25312345
13.63609500 10.20515640 7.02884940
12.93875100 13.51564280 7.84163385
12.99381990 13.23329340 4.51206120
6.57580830 11.12293520 9.49977735
5.98316040 10.74165860 7.16341590
4.69320450 7.11558180 10.30291155
5.77131510 9.03707800 11.40814725
8.00580690 6.80127360 8.21463855
5.63388210 6.16677400 8.14644705
7.45790130 7.96379940 5.71802895
5.80949550 7.69792640 5.62741140
3.64874790 10.46922360 10.42798350
2.97439950 9.39703340 9.32651490
17.19858210 7.09111520 3.96422565
18.84106380 6.55813020 4.35960165
18.45025140 5.20266240 7.16569665
15.28542090 7.96225940 6.28918890
15.82249140 7.73031500 7.97026245
15.35572800 6.32399100 6.99160230
15.19693410 3.39844840 3.96195525
15.19684980 4.94384320 3.08111025
14.86275090 4.91831260 4.82311335
17.84426550 2.93480440 5.76432540
17.79832890 3.85442360 2.30551785
20.28993150 8.94873780 8.12272860
20.58004050 9.51604540 5.76255870
18.53272740 12.93964100 9.07283415
18.86705310 10.63683820 9.89926380
16.95270150 12.20371480 6.24910230
18.95643750 13.59422300 6.40283595
18.28385070 11.06478320 4.03760160
19.72783440 11.90345220 4.12627425
21.58333800 11.35049980 9.78734745
21.45085620 12.87534780 9.11372985
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2384
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) : 0.1616700E+04 (-0.4227510E+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 = 14262.06165658
-Hartree energ DENC = -19780.70500747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60372635
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02202541
eigenvalues EBANDS = -934.08806420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.70023804 eV
energy without entropy = 1616.72226344 energy(sigma->0) = 1616.70757984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320511E+04 (-0.1243333E+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 = 14262.06165658
-Hartree energ DENC = -19780.70500747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60372635
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05094279
eigenvalues EBANDS = -2254.67163251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.18963792 eV
energy without entropy = 296.13869513 energy(sigma->0) = 296.17265699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542508E+03 (-0.6506923E+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 = 14262.06165658
-Hartree energ DENC = -19780.70500747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60372635
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01578623
eigenvalues EBANDS = -2908.88725998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06114610 eV
energy without entropy = -358.07693233 energy(sigma->0) = -358.06640818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7545687E+02 (-0.7515358E+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 = 14262.06165658
-Hartree energ DENC = -19780.70500747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60372635
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036454
eigenvalues EBANDS = -2984.35870602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51801384 eV
energy without entropy = -433.54837838 energy(sigma->0) = -433.52813535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711667E+01 (-0.1708793E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2947964 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 = 14262.06165658
-Hartree energ DENC = -19780.70500747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60372635
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058734
eigenvalues EBANDS = -2986.07059537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22968039 eV
energy without entropy = -435.26026773 energy(sigma->0) = -435.23987617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608221E+02 (-0.1504686E+02)
number of electron 183.9999972 magnetization
augmentation part 6.3964612 magnetization
Broyden mixing:
rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20207.70135848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95297211
PAW double counting = 10126.13779158 -9980.65544227
entropy T*S EENTRO = 0.04396731
eigenvalues EBANDS = -2533.22876701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14747458 eV
energy without entropy = -389.19144189 energy(sigma->0) = -389.16213035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3526856E+01 (-0.1241247E+01)
number of electron 183.9999972 magnetization
augmentation part 6.1027947 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10421E+01
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20347.94739544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17292492
PAW double counting = 15027.94094679 -14883.17753271
entropy T*S EENTRO = 0.04583891
eigenvalues EBANDS = -2396.95876305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62061841 eV
energy without entropy = -385.66645731 energy(sigma->0) = -385.63589804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1448329E+01 (-0.2655429E+00)
number of electron 183.9999972 magnetization
augmentation part 6.1982863 magnetization
Broyden mixing:
rms(total) = 0.43350E+00 rms(broyden)= 0.43342E+00
rms(prec ) = 0.45240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
2.2467 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20418.77192261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18412477
PAW double counting = 17250.41360189 -17105.86082482
entropy T*S EENTRO = 0.02914898
eigenvalues EBANDS = -2328.46977956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17228916 eV
energy without entropy = -384.20143814 energy(sigma->0) = -384.18200549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5554405E+00 (-0.1045897E+00)
number of electron 183.9999972 magnetization
augmentation part 6.1704355 magnetization
Broyden mixing:
rms(total) = 0.11060E+00 rms(broyden)= 0.11044E+00
rms(prec ) = 0.13032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
2.3022 1.1236 0.9743 0.9743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20498.19152134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.31099254
PAW double counting = 18898.69880055 -18754.44217008
entropy T*S EENTRO = 0.01845346
eigenvalues EBANDS = -2252.31476602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61684870 eV
energy without entropy = -383.63530216 energy(sigma->0) = -383.62299986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.8114652E-01 (-0.1408107E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1590450 magnetization
Broyden mixing:
rms(total) = 0.76137E-01 rms(broyden)= 0.76068E-01
rms(prec ) = 0.92340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
2.2259 1.3947 1.0370 1.0370 0.7413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20517.62873350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91548594
PAW double counting = 19009.21398604 -18864.92923718
entropy T*S EENTRO = 0.04187033
eigenvalues EBANDS = -2233.45243600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53570219 eV
energy without entropy = -383.57757252 energy(sigma->0) = -383.54965896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2482593E-01 (-0.3671733E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1563149 magnetization
Broyden mixing:
rms(total) = 0.56679E-01 rms(broyden)= 0.56633E-01
rms(prec ) = 0.71372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.2680 1.3746 0.9214 0.9214 1.1443 1.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20531.27967706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16645394
PAW double counting = 18986.64018137 -18842.29271604
entropy T*S EENTRO = 0.04701757
eigenvalues EBANDS = -2220.09549822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51087625 eV
energy without entropy = -383.55789383 energy(sigma->0) = -383.52654878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.8519266E-03 (-0.1899766E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1527888 magnetization
Broyden mixing:
rms(total) = 0.10227E+00 rms(broyden)= 0.10193E+00
rms(prec ) = 0.11842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
2.2834 2.2834 1.1672 1.1672 0.9855 0.6898 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20544.38078845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44426011
PAW double counting = 18999.94072429 -18855.56301865
entropy T*S EENTRO = 0.04910730
eigenvalues EBANDS = -2207.30367111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51002433 eV
energy without entropy = -383.55913163 energy(sigma->0) = -383.52639343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2361861E-01 (-0.2385268E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1536660 magnetization
Broyden mixing:
rms(total) = 0.45309E-01 rms(broyden)= 0.44597E-01
rms(prec ) = 0.54850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
2.4210 2.4210 1.1716 1.1716 1.0169 0.7199 0.7199 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20559.33667632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70261550
PAW double counting = 18976.32503095 -18831.89244741
entropy T*S EENTRO = 0.04877826
eigenvalues EBANDS = -2192.63706887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48640571 eV
energy without entropy = -383.53518397 energy(sigma->0) = -383.50266513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3372463E-02 (-0.2581101E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1526174 magnetization
Broyden mixing:
rms(total) = 0.47372E-01 rms(broyden)= 0.47263E-01
rms(prec ) = 0.56108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
2.6545 2.6545 1.0568 1.0568 1.0391 1.0391 0.5867 0.5867 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20566.50553498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80835377
PAW double counting = 18966.00115365 -18821.55504992
entropy T*S EENTRO = 0.05188880
eigenvalues EBANDS = -2185.59395167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48977818 eV
energy without entropy = -383.54166698 energy(sigma->0) = -383.50707444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9930447E-03 (-0.4388128E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1509142 magnetization
Broyden mixing:
rms(total) = 0.41240E-01 rms(broyden)= 0.41086E-01
rms(prec ) = 0.48170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
3.1072 2.5827 1.1692 1.1692 1.0555 1.0555 0.8589 0.5868 0.4050 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20573.92238827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90913686
PAW double counting = 18948.84513400 -18804.38484886
entropy T*S EENTRO = 0.05121800
eigenvalues EBANDS = -2178.29238515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49077122 eV
energy without entropy = -383.54198923 energy(sigma->0) = -383.50784389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4939115E-02 (-0.1933235E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1493706 magnetization
Broyden mixing:
rms(total) = 0.13398E-01 rms(broyden)= 0.13170E-01
rms(prec ) = 0.18944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
3.2903 2.4801 1.3199 1.3199 0.9611 0.9611 0.9945 0.9945 0.5319 0.4367
0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20581.61700294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00115553
PAW double counting = 18935.75548132 -18791.28633087
entropy T*S EENTRO = 0.05177834
eigenvalues EBANDS = -2170.70415389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49571034 eV
energy without entropy = -383.54748868 energy(sigma->0) = -383.51296978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1028554E-01 (-0.3609107E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1488200 magnetization
Broyden mixing:
rms(total) = 0.22085E-01 rms(broyden)= 0.21990E-01
rms(prec ) = 0.26047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
3.5875 2.4739 1.4523 1.4523 0.9753 0.9753 0.9355 0.9355 0.7646 0.5736
0.4037 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20586.68034312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04611797
PAW double counting = 18934.80614123 -18790.33838208
entropy T*S EENTRO = 0.05136453
eigenvalues EBANDS = -2165.69425659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50599588 eV
energy without entropy = -383.55736041 energy(sigma->0) = -383.52311739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8082097E-02 (-0.2046556E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1491884 magnetization
Broyden mixing:
rms(total) = 0.99868E-02 rms(broyden)= 0.99090E-02
rms(prec ) = 0.12752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
4.8787 2.4189 2.4189 1.1033 1.1033 0.9148 0.9148 1.0131 1.0131 0.7465
0.6204 0.3987 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20591.40478784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07342202
PAW double counting = 18928.66928137 -18784.19799257
entropy T*S EENTRO = 0.05196833
eigenvalues EBANDS = -2161.00933145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51407798 eV
energy without entropy = -383.56604630 energy(sigma->0) = -383.53140075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1035103E-01 (-0.2600615E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1489872 magnetization
Broyden mixing:
rms(total) = 0.11737E-01 rms(broyden)= 0.11712E-01
rms(prec ) = 0.13832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
4.8443 2.4671 2.3133 0.9698 0.9698 1.0834 1.0834 1.0275 0.9889 0.9889
0.5983 0.4704 0.3913 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20597.45868305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10735324
PAW double counting = 18923.00110208 -18778.52669177
entropy T*S EENTRO = 0.05107534
eigenvalues EBANDS = -2155.00194701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52442900 eV
energy without entropy = -383.57550434 energy(sigma->0) = -383.54145412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2788674E-02 (-0.6217833E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1490741 magnetization
Broyden mixing:
rms(total) = 0.64315E-02 rms(broyden)= 0.64193E-02
rms(prec ) = 0.78059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
5.0633 2.4293 2.4293 1.2421 1.2421 1.1161 1.0219 1.0219 0.8021 0.8021
0.6984 0.5292 0.5292 0.3929 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20597.85108153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10659339
PAW double counting = 18924.23969057 -18779.76555579
entropy T*S EENTRO = 0.05158482
eigenvalues EBANDS = -2154.61181132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52721768 eV
energy without entropy = -383.57880250 energy(sigma->0) = -383.54441262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5321477E-02 (-0.3803584E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1488734 magnetization
Broyden mixing:
rms(total) = 0.37718E-02 rms(broyden)= 0.37399E-02
rms(prec ) = 0.47309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
5.8001 2.7488 2.5451 2.0116 1.2437 1.2437 0.8700 0.8700 0.9807 0.9807
0.8272 0.6175 0.6175 0.5336 0.3952 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20598.93238098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10480196
PAW double counting = 18928.70773777 -18784.23348220
entropy T*S EENTRO = 0.05181861
eigenvalues EBANDS = -2153.53439650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53253916 eV
energy without entropy = -383.58435777 energy(sigma->0) = -383.54981203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6885032E-02 (-0.4372464E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1488832 magnetization
Broyden mixing:
rms(total) = 0.60799E-02 rms(broyden)= 0.60655E-02
rms(prec ) = 0.69419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
6.8667 3.2583 2.2512 2.2512 1.1908 1.1908 1.0177 1.0177 0.9493 0.9493
0.7823 0.7823 0.8189 0.5948 0.5087 0.3939 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20600.25469283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09805088
PAW double counting = 18933.52887036 -18789.05387546
entropy T*S EENTRO = 0.05194865
eigenvalues EBANDS = -2152.21308797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53942419 eV
energy without entropy = -383.59137284 energy(sigma->0) = -383.55674040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2381406E-02 (-0.1225786E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1487661 magnetization
Broyden mixing:
rms(total) = 0.31156E-02 rms(broyden)= 0.31110E-02
rms(prec ) = 0.35423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
7.1751 3.3276 2.2143 2.0536 1.4629 1.4629 0.8509 0.8509 1.0641 1.0641
0.8974 0.8974 0.7951 0.7951 0.6062 0.5146 0.3941 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20600.86720605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09608881
PAW double counting = 18932.42440940 -18787.94907535
entropy T*S EENTRO = 0.05170332
eigenvalues EBANDS = -2151.60108790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54180559 eV
energy without entropy = -383.59350891 energy(sigma->0) = -383.55904003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1581772E-02 (-0.1162030E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1487069 magnetization
Broyden mixing:
rms(total) = 0.19250E-02 rms(broyden)= 0.18983E-02
rms(prec ) = 0.22130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
7.3537 3.5431 2.2385 1.7739 1.7739 1.2828 1.2828 1.1602 1.1602 0.8717
0.8717 0.9113 0.9113 0.8331 0.7101 0.6310 0.2687 0.5139 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.00115842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09300618
PAW double counting = 18931.29045132 -18786.81490419
entropy T*S EENTRO = 0.05157758
eigenvalues EBANDS = -2151.46572201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54338737 eV
energy without entropy = -383.59496495 energy(sigma->0) = -383.56057989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1049932E-02 (-0.3885596E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1487255 magnetization
Broyden mixing:
rms(total) = 0.13004E-02 rms(broyden)= 0.12999E-02
rms(prec ) = 0.15078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
7.8834 3.9690 2.4465 2.4465 1.6294 1.6294 0.8777 0.8777 1.0369 1.0369
1.1707 1.0708 0.9525 0.9525 0.7740 0.7740 0.6100 0.2687 0.5149 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.06636000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09080585
PAW double counting = 18931.42089512 -18786.94541908
entropy T*S EENTRO = 0.05162793
eigenvalues EBANDS = -2151.39934929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54443730 eV
energy without entropy = -383.59606522 energy(sigma->0) = -383.56164661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9648070E-03 (-0.4327573E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1487212 magnetization
Broyden mixing:
rms(total) = 0.81193E-03 rms(broyden)= 0.81135E-03
rms(prec ) = 0.92578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
8.2148 4.6632 2.5372 2.5372 1.6255 1.6255 1.1659 1.1659 0.8824 0.8824
1.1512 1.1512 0.9527 0.9527 0.9106 0.7668 0.7668 0.6159 0.2687 0.5144
0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.14061734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08905967
PAW double counting = 18931.10408342 -18786.62856573
entropy T*S EENTRO = 0.05164370
eigenvalues EBANDS = -2151.32436801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54540210 eV
energy without entropy = -383.59704581 energy(sigma->0) = -383.56261667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3127586E-03 (-0.1432578E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1486964 magnetization
Broyden mixing:
rms(total) = 0.34726E-03 rms(broyden)= 0.34190E-03
rms(prec ) = 0.40737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6339
8.3733 5.0146 2.5683 2.5683 1.9331 1.9331 1.3273 1.3273 1.0399 1.0399
0.8762 0.8762 0.9583 0.9583 0.9133 0.9133 0.7655 0.7655 0.2687 0.6160
0.3941 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.15928052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08870276
PAW double counting = 18931.37562942 -18786.90024908
entropy T*S EENTRO = 0.05166788
eigenvalues EBANDS = -2151.30554750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54571486 eV
energy without entropy = -383.59738274 energy(sigma->0) = -383.56293749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1646324E-03 (-0.5372981E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1486793 magnetization
Broyden mixing:
rms(total) = 0.33653E-03 rms(broyden)= 0.33586E-03
rms(prec ) = 0.38288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
8.4974 5.2627 2.6759 2.6759 2.1119 2.1119 1.2591 1.2591 1.0915 1.0915
0.8784 0.8784 1.0227 1.0227 0.9119 0.9119 0.9097 0.7702 0.7702 0.2687
0.6156 0.3941 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.17883609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08876616
PAW double counting = 18931.40450503 -18786.92917038
entropy T*S EENTRO = 0.05165030
eigenvalues EBANDS = -2151.28615669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54587950 eV
energy without entropy = -383.59752980 energy(sigma->0) = -383.56309626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8023979E-04 (-0.2908827E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1486893 magnetization
Broyden mixing:
rms(total) = 0.17467E-03 rms(broyden)= 0.17398E-03
rms(prec ) = 0.20438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
8.6790 5.4879 2.9423 2.5498 2.1088 2.1088 1.3208 1.3208 1.1338 1.1338
1.1692 1.1492 1.1492 0.8779 0.8779 0.9167 0.9167 0.8040 0.8040 0.7365
0.2687 0.6165 0.5145 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.17779111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08859338
PAW double counting = 18931.31175917 -18786.83638410
entropy T*S EENTRO = 0.05166407
eigenvalues EBANDS = -2151.28716333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54595974 eV
energy without entropy = -383.59762381 energy(sigma->0) = -383.56318109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4763320E-04 (-0.2149642E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487070 magnetization
Broyden mixing:
rms(total) = 0.24870E-03 rms(broyden)= 0.24848E-03
rms(prec ) = 0.27580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
8.7942 5.6445 3.2228 2.5175 2.2005 2.2005 1.4161 1.4161 1.1570 1.1570
0.8792 0.8792 1.0788 1.0788 1.0441 1.0441 0.9178 0.9178 0.9745 0.7587
0.7587 0.2687 0.6158 0.5145 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.18019441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08850501
PAW double counting = 18931.26876156 -18786.79334981
entropy T*S EENTRO = 0.05167039
eigenvalues EBANDS = -2151.28476229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54600737 eV
energy without entropy = -383.59767776 energy(sigma->0) = -383.56323083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2525822E-04 (-0.9314282E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1487057 magnetization
Broyden mixing:
rms(total) = 0.12102E-03 rms(broyden)= 0.12077E-03
rms(prec ) = 0.13461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
8.8507 5.8346 3.3647 2.3892 2.3431 2.3431 1.6321 1.6321 1.3102 1.3102
0.8785 0.8785 1.0887 1.0887 1.1670 1.1670 0.9108 0.9108 0.2687 0.9189
0.7727 0.7727 0.8024 0.3941 0.6160 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.18413991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08862398
PAW double counting = 18931.26450098 -18786.78909090
entropy T*S EENTRO = 0.05166182
eigenvalues EBANDS = -2151.28095078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54603263 eV
energy without entropy = -383.59769445 energy(sigma->0) = -383.56325323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1512075E-04 (-0.1049009E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1486828 magnetization
Broyden mixing:
rms(total) = 0.12656E-03 rms(broyden)= 0.12592E-03
rms(prec ) = 0.13894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7139
8.8671 6.1141 3.8193 2.6386 2.3576 2.3576 1.9922 1.2151 1.2151 1.3488
1.3488 0.8790 0.8790 1.0338 1.0338 1.1885 0.9108 0.9108 0.9872 0.9872
0.2687 0.8505 0.7734 0.7734 0.3941 0.6160 0.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.18622946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08874851
PAW double counting = 18931.28445929 -18786.80907365
entropy T*S EENTRO = 0.05165453
eigenvalues EBANDS = -2151.27896914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54604775 eV
energy without entropy = -383.59770227 energy(sigma->0) = -383.56326592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7803830E-05 (-0.3503753E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1486828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.06165658
-Hartree energ DENC = -20601.18254986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08857897
PAW double counting = 18931.23548971 -18786.76007229
entropy T*S EENTRO = 0.05165990
eigenvalues EBANDS = -2151.28252417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54605555 eV
energy without entropy = -383.59771546 energy(sigma->0) = -383.56327552
--------------------------------------------------------------------------------------------------------
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 -57.6153 2 -57.5397 3 -57.9030 4 -57.6680 5 -57.6007
6 -58.0156 7 -93.1917 8 -93.4753 9 -93.3196 10 -93.0484
11 -93.0035 12 -93.2038 13 -93.5755 14 -93.2234 15 -93.0239
16 -93.0189 17 -79.4867 18 -79.9417 19 -80.4031 20 -80.1608
21 -79.5263 22 -79.8630 23 -80.4920 24 -80.2682 25 -72.2231
26 -72.4034 27 -72.5461 28 -72.0649 29 -72.3651 30 -72.5209
31 -41.7185 32 -41.6393 33 -43.5430 34 -41.3514 35 -41.2983
36 -41.3796 37 -41.6876 38 -41.7113 39 -41.6668 40 -44.7604
41 -44.5905 42 -40.0745 43 -39.9762 44 -40.0473 45 -40.0438
46 -39.9539 47 -40.0344 48 -43.1120 49 -43.1237 50 -43.2381
51 -43.2484 52 -41.7930 53 -41.6956 54 -43.5970 55 -41.4267
56 -41.3633 57 -41.4415 58 -41.8017 59 -41.8511 60 -41.7837
61 -44.8011 62 -44.6993 63 -40.0057 64 -39.9415 65 -40.0786
66 -40.0314 67 -40.0173 68 -40.0053 69 -43.0938 70 -43.0969
71 -43.2180 72 -43.2221
E-fermi : -5.3932 XC(G=0): -1.0459 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0506 2.00000
2 -24.9182 2.00000
3 -24.4833 2.00000
4 -24.4144 2.00000
5 -24.2260 2.00000
6 -24.2129 2.00000
7 -23.7001 2.00000
8 -23.6842 2.00000
9 -20.7285 2.00000
10 -20.7048 2.00000
11 -20.5428 2.00000
12 -20.5243 2.00000
13 -19.7777 2.00000
14 -19.7187 2.00000
15 -17.3017 2.00000
16 -17.2151 2.00000
17 -16.8047 2.00000
18 -16.7342 2.00000
19 -16.4042 2.00000
20 -16.3586 2.00000
21 -13.7559 2.00000
22 -13.7016 2.00000
23 -13.4224 2.00000
24 -13.3434 2.00000
25 -13.0159 2.00000
26 -12.9305 2.00000
27 -12.5182 2.00000
28 -12.4181 2.00000
29 -12.3738 2.00000
30 -12.3615 2.00000
31 -11.7845 2.00000
32 -11.7705 2.00000
33 -11.6490 2.00000
34 -11.6158 2.00000
35 -11.5239 2.00000
36 -11.4953 2.00000
37 -10.6643 2.00000
38 -10.6560 2.00000
39 -10.2845 2.00000
40 -10.2208 2.00000
41 -10.0036 2.00000
42 -9.9776 2.00000
43 -9.8609 2.00000
44 -9.8440 2.00000
45 -9.7792 2.00000
46 -9.7703 2.00000
47 -9.6768 2.00000
48 -9.6174 2.00000
49 -9.4983 2.00000
50 -9.4641 2.00000
51 -9.3880 2.00000
52 -9.3395 2.00000
53 -9.2492 2.00000
54 -9.2000 2.00000
55 -9.1333 2.00000
56 -9.1157 2.00000
57 -8.8371 2.00000
58 -8.8177 2.00000
59 -8.7497 2.00000
60 -8.6596 2.00000
61 -8.6005 2.00000
62 -8.5169 2.00000
63 -8.2906 2.00000
64 -8.2466 2.00000
65 -8.1732 2.00000
66 -8.1640 2.00000
67 -8.0255 2.00000
68 -7.9847 2.00000
69 -7.8349 2.00000
70 -7.7887 2.00000
71 -7.6664 2.00000
72 -7.5949 2.00000
73 -7.4501 2.00000
74 -7.3679 2.00000
75 -7.2929 2.00000
76 -7.2827 2.00000
77 -7.2219 2.00000
78 -7.0842 2.00000
79 -7.0703 2.00000
80 -7.0432 2.00000
81 -6.8839 2.00000
82 -6.8113 2.00000
83 -6.7367 2.00000
84 -6.6339 2.00000
85 -6.2998 2.00000
86 -6.2113 2.00000
87 -6.0445 2.00004
88 -6.0097 2.00012
89 -5.6183 2.06746
90 -5.6157 2.06641
91 -5.5529 1.97945
92 -5.5242 1.88652
93 -0.9114 -0.00000
94 -0.7288 -0.00000
95 -0.4965 -0.00000
96 -0.4746 -0.00000
97 -0.3075 -0.00000
98 -0.2700 -0.00000
99 -0.0975 -0.00000
100 -0.0576 0.00000
101 0.0536 0.00000
102 0.1950 0.00000
103 0.2337 0.00000
104 0.2582 0.00000
105 0.3017 0.00000
106 0.3526 0.00000
107 0.3967 0.00000
108 0.4209 0.00000
109 0.4761 0.00000
110 0.4928 0.00000
111 0.5184 0.00000
112 0.5851 0.00000
113 0.5946 0.00000
114 0.6733 0.00000
115 0.7026 0.00000
116 0.7114 0.00000
117 0.7337 0.00000
118 0.7813 0.00000
119 0.7992 0.00000
120 0.8185 0.00000
121 0.8595 0.00000
122 0.8749 0.00000
123 0.9186 0.00000
124 0.9226 0.00000
125 0.9982 0.00000
126 1.0264 0.00000
127 1.0584 0.00000
128 1.0672 0.00000
129 1.0750 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 -0.000 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 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.000 -0.001 8.448 0.005 -0.005 -18.667 -0.009 0.010
0.010 0.014 0.005 8.441 0.002 -0.009 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.080 1.331 -0.013 0.155 0.085 -0.001 0.017 0.010
0.019 -0.013 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.155 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.593 -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 2998.82746 5397.54345 5865.67825 960.53881 1028.80746 -825.59663
Hartree 5086.75176 7421.72340 8092.70386 727.50196 865.38725 -786.97321
E(xc) -724.00700 -723.55882 -724.01850 0.72030 0.39631 0.01095
Local -10066.14939-14781.91587-15962.78633 -1645.48557 -1880.88686 1625.05123
n-local -63.49298 -63.61225 -66.44083 0.25159 0.73538 1.12897
augment 10.08747 9.32444 11.91512 -2.13002 -0.62645 -0.48962
Kinetic 2733.85259 2716.51649 2758.55392 -41.28659 -13.79387 -13.03488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3673395 -11.2164051 -11.6317623 0.1104789 0.0192241 0.0968241
in kB -2.0236104 -1.9967411 -2.0706829 0.0196674 0.0034223 0.0172366
external PRESSURE = -2.0303448 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.821E+02 -.149E+02 0.117E+03 -.807E+02 0.147E+02 -.113E+03 -.137E+01 0.164E+00 -.335E+01 0.659E-04 -.129E-04 -.328E-04
-.322E+02 0.124E+03 -.749E+02 0.304E+02 -.122E+03 0.741E+02 0.173E+01 -.244E+01 0.781E+00 0.929E-04 -.197E-04 0.111E-03
-.592E+02 0.171E+02 0.420E+02 0.569E+02 -.153E+02 -.417E+02 0.226E+01 -.178E+01 -.351E+00 0.865E-05 -.107E-05 -.179E-04
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0.985E+02 0.326E+02 -.637E+02 -.954E+02 -.328E+02 0.629E+02 -.308E+01 0.137E+00 0.828E+00 -.739E-04 -.418E-05 0.775E-04
0.121E+03 0.837E+02 0.696E+02 -.119E+03 -.835E+02 -.687E+02 -.294E+01 -.225E+00 -.838E+00 -.666E-05 0.640E-04 0.587E-05
0.610E+01 0.216E+02 -.915E+00 -.243E+01 -.217E+02 0.873E+00 -.366E+01 0.156E+00 0.412E-01 0.157E-04 -.369E-04 0.248E-04
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0.171E+03 -.127E+03 -.122E+02 -.174E+03 0.129E+03 0.128E+02 0.224E+01 -.204E+01 -.584E+00 0.139E-03 -.550E-04 -.593E-04
0.888E+02 0.755E+02 -.134E+03 -.892E+02 -.764E+02 0.137E+03 0.388E+00 0.873E+00 -.223E+01 0.403E-03 -.182E-03 -.302E-04
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0.105E+02 0.332E+02 0.658E+01 -.127E+02 -.355E+02 -.683E+01 0.221E+01 0.229E+01 0.259E+00 -.227E-04 0.830E-04 0.234E-04
0.176E+02 0.478E+02 0.751E+02 -.200E+02 -.458E+02 -.760E+02 0.244E+01 -.202E+01 0.929E+00 -.376E-04 0.537E-04 0.301E-04
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-.602E+01 -.171E+03 0.172E+02 0.528E+01 0.172E+03 -.185E+02 0.811E+00 -.155E+01 0.104E+01 -.117E-04 -.538E-04 0.211E-03
0.103E+03 -.185E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.251E+02 0.153E+01 -.286E+02 0.140E-03 -.601E-04 0.112E-03
0.138E+03 -.445E+01 0.490E+02 -.137E+03 -.537E+01 -.600E+02 -.109E+01 0.982E+01 0.110E+02 0.963E-04 -.378E-04 -.167E-04
-.228E+02 -.246E+03 -.158E+03 -.638E+01 0.238E+03 0.176E+03 0.291E+02 0.803E+01 -.172E+02 0.148E-03 -.520E-04 0.474E-04
0.688E+02 -.228E+03 0.237E+03 -.104E+03 0.240E+03 -.244E+03 0.355E+02 -.120E+02 0.683E+01 0.679E-04 -.168E-03 0.242E-04
-.212E+03 0.139E+03 -.254E+03 0.230E+03 -.122E+03 0.283E+03 -.178E+02 -.173E+02 -.290E+02 -.378E-04 -.683E-04 0.149E-03
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-.199E+03 0.179E+03 0.203E+03 0.232E+03 -.189E+03 -.189E+03 -.333E+02 0.105E+02 -.143E+02 -.723E-04 0.616E-04 0.274E-05
0.125E+03 0.628E+02 -.540E+02 -.125E+03 -.644E+02 0.546E+02 -.294E+00 0.156E+01 -.645E+00 0.229E-03 -.705E-04 -.127E-03
0.991E+02 0.131E+03 0.161E+03 -.967E+02 -.146E+03 -.159E+03 -.235E+01 0.151E+02 -.269E+01 0.248E-04 -.752E-04 -.330E-04
0.205E+03 -.311E+02 -.702E+02 -.204E+03 0.215E+02 0.795E+02 -.310E+00 0.960E+01 -.935E+01 0.401E-04 0.751E-04 -.202E-03
-.103E+03 -.915E+02 -.407E+02 0.104E+03 0.925E+02 0.405E+02 -.595E+00 -.939E+00 0.319E+00 -.597E-06 0.293E-04 0.894E-04
-.783E+02 -.122E+03 0.176E+03 0.704E+02 0.135E+03 -.176E+03 0.773E+01 -.134E+02 -.188E+00 -.903E-04 -.190E-04 0.240E-04
-.169E+03 -.906E+02 -.125E+03 0.159E+03 0.943E+02 0.136E+03 0.103E+02 -.375E+01 -.107E+02 -.104E-03 0.372E-04 0.683E-04
0.182E+02 0.434E+02 0.689E+02 -.183E+02 -.473E+02 -.725E+02 0.115E+00 0.384E+01 0.361E+01 0.168E-04 0.212E-06 -.127E-04
0.640E+02 -.534E+02 0.447E+02 -.676E+02 0.569E+02 -.463E+02 0.360E+01 -.352E+01 0.161E+01 0.220E-04 -.158E-04 -.250E-05
-.403E+02 -.846E+02 -.282E+02 0.461E+02 0.900E+02 0.267E+02 -.581E+01 -.540E+01 0.144E+01 0.307E-04 -.236E-05 0.129E-04
0.817E+00 0.711E+02 0.275E+02 -.130E+01 -.752E+02 -.310E+02 0.479E+00 0.404E+01 0.351E+01 0.184E-04 -.233E-05 0.163E-04
0.114E+02 0.432E+02 -.715E+02 -.132E+02 -.450E+02 0.762E+02 0.184E+01 0.179E+01 -.475E+01 0.214E-04 -.805E-05 0.433E-04
-.551E+02 0.148E+02 -.294E+02 0.603E+02 -.138E+02 0.300E+02 -.522E+01 -.103E+01 -.651E+00 0.259E-04 -.268E-05 0.322E-04
-.542E+02 -.330E+02 0.746E+01 0.589E+02 0.356E+02 -.750E+01 -.468E+01 -.261E+01 0.366E-01 0.903E-05 0.586E-05 0.237E-05
-.295E+01 0.346E+02 0.635E+02 0.279E+01 -.376E+02 -.679E+02 0.161E+00 0.301E+01 0.444E+01 0.371E-07 -.132E-04 -.354E-04
-.131E+02 0.364E+02 -.408E+02 0.133E+02 -.398E+02 0.450E+02 -.193E+00 0.337E+01 -.422E+01 0.601E-05 -.922E-05 0.273E-04
-.747E+02 -.906E+02 -.352E+02 0.810E+02 0.958E+02 0.367E+02 -.635E+01 -.512E+01 -.150E+01 0.211E-04 -.119E-04 0.155E-04
-.747E+02 -.465E+02 0.709E+02 0.819E+02 0.481E+02 -.748E+02 -.715E+01 -.160E+01 0.391E+01 0.510E-05 -.411E-04 0.124E-04
0.290E+02 -.470E+02 -.378E+02 -.293E+02 0.489E+02 0.402E+02 0.307E+00 -.192E+01 -.241E+01 0.340E-04 0.629E-05 0.561E-05
0.511E+02 -.357E+02 0.375E+02 -.527E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 0.446E-05 -.100E-04 -.200E-04
0.317E+02 0.505E+02 -.233E+02 -.325E+02 -.535E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 0.491E-04 -.293E-04 -.116E-04
0.158E+01 -.345E+01 -.554E+02 -.132E+00 0.445E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.849E-04 -.114E-04 0.267E-04
-.191E+02 0.490E+02 -.137E+02 0.219E+02 -.499E+02 0.145E+02 -.284E+01 0.909E+00 -.778E+00 0.755E-05 0.333E-05 0.323E-06
0.389E+02 0.563E+02 -.502E+01 -.410E+02 -.585E+02 0.564E+01 0.205E+01 0.225E+01 -.630E+00 0.257E-04 0.116E-04 -.225E-04
-.361E+02 -.110E+02 0.614E+02 0.417E+02 0.143E+02 -.644E+02 -.567E+01 -.329E+01 0.301E+01 -.592E-04 -.383E-04 0.297E-04
0.826E+02 0.119E+01 0.624E+02 -.886E+02 0.198E+00 -.661E+02 0.602E+01 -.139E+01 0.365E+01 0.741E-04 -.157E-04 0.428E-04
0.329E+02 -.778E+02 -.370E+02 -.329E+02 0.846E+02 0.396E+02 0.693E-01 -.675E+01 -.261E+01 0.315E-05 0.196E-03 0.439E-04
0.828E+02 0.408E+01 0.468E+02 -.876E+02 -.497E+01 -.520E+02 0.487E+01 0.894E+00 0.523E+01 -.137E-03 -.114E-04 -.183E-03
0.211E+02 -.355E+02 0.665E+02 -.238E+02 0.386E+02 -.698E+02 0.273E+01 -.306E+01 0.329E+01 -.221E-04 0.140E-04 -.147E-04
-.815E+02 -.521E+01 0.434E+02 0.865E+02 0.573E+01 -.448E+02 -.506E+01 -.513E+00 0.143E+01 -.105E-04 0.344E-05 -.175E-06
-.303E+02 0.100E+03 -.195E+02 0.300E+02 -.108E+03 0.175E+02 0.246E+00 0.779E+01 0.200E+01 -.910E-05 -.490E-04 0.139E-04
0.449E+02 -.227E+02 0.287E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.324E+01 0.322E+01 -.293E-04 0.211E-04 -.111E-04
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.198E+00 -.209E+01 -.496E+01 -.190E-04 0.117E-04 0.558E-04
0.480E+02 0.586E+02 -.201E+02 -.505E+02 -.633E+02 0.203E+02 0.248E+01 0.474E+01 -.226E+00 -.215E-04 -.208E-04 0.250E-04
0.378E+02 0.743E+02 0.153E+02 -.392E+02 -.795E+02 -.156E+02 0.141E+01 0.518E+01 0.339E+00 0.473E-05 0.123E-04 0.636E-05
0.370E+02 -.888E+01 0.669E+02 -.384E+02 0.112E+02 -.714E+02 0.142E+01 -.233E+01 0.459E+01 -.599E-05 0.313E-04 -.161E-04
0.593E+02 0.111E+01 -.250E+02 -.623E+02 0.111E+01 0.289E+02 0.304E+01 -.222E+01 -.386E+01 -.871E-05 0.246E-04 0.191E-04
-.210E+02 0.125E+03 -.138E+02 0.218E+02 -.134E+03 0.137E+02 -.785E+00 0.825E+01 0.967E-01 -.454E-05 -.108E-04 0.267E-04
0.167E+02 0.292E+02 0.111E+03 -.198E+02 -.300E+02 -.118E+03 0.316E+01 0.797E+00 0.762E+01 -.244E-04 0.116E-04 -.242E-04
-.553E+02 0.217E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 0.923E-05 0.707E-05 0.150E-04
-.680E+02 0.239E+01 0.333E+02 0.699E+02 -.241E+01 -.357E+02 -.196E+01 0.156E-01 0.237E+01 0.697E-05 0.529E-05 0.157E-04
0.119E+02 -.501E+02 -.261E+02 -.136E+02 0.527E+02 0.264E+02 0.169E+01 -.254E+01 -.256E+00 0.696E-06 -.868E-05 0.836E-05
0.278E+01 0.150E+02 -.514E+02 -.380E+01 -.172E+02 0.533E+02 0.104E+01 0.220E+01 -.193E+01 -.533E-05 0.119E-04 -.213E-05
0.264E+02 -.304E+02 0.114E+01 -.294E+02 0.304E+02 -.898E+00 0.300E+01 0.193E-01 -.230E+00 -.178E-04 -.868E-06 0.173E-04
-.226E+02 -.633E+02 0.726E+00 0.236E+02 0.662E+02 -.182E+00 -.103E+01 -.285E+01 -.523E+00 -.698E-05 -.140E-04 0.279E-04
0.211E+02 0.339E+02 0.653E+02 -.246E+02 -.391E+02 -.685E+02 0.354E+01 0.529E+01 0.323E+01 -.613E-04 -.631E-04 -.361E-04
-.883E+02 -.241E+02 0.532E+02 0.949E+02 0.247E+02 -.558E+02 -.665E+01 -.603E+00 0.263E+01 0.570E-04 -.596E-05 -.124E-04
-.775E+02 0.422E+02 -.376E+02 0.820E+02 -.475E+02 0.397E+02 -.452E+01 0.526E+01 -.199E+01 -.928E-04 0.952E-04 -.438E-04
-.665E+02 -.723E+02 0.139E+02 0.701E+02 0.779E+02 -.167E+02 -.357E+01 -.558E+01 0.280E+01 -.785E-04 -.106E-03 0.536E-04
-----------------------------------------------------------------------------------------------
-.425E+02 0.227E+02 0.920E+02 -.995E-13 0.213E-12 -.536E-12 0.425E+02 -.227E+02 -.920E+02 0.934E-03 -.407E-03 0.721E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47793 11.19692 6.32397 -0.013097 -0.009868 0.008371
10.85563 9.01742 8.52152 -0.001049 0.000932 0.001454
13.60741 10.88854 6.16712 0.002187 0.004007 -0.003399
17.78102 6.45582 4.65354 0.002639 -0.002093 -0.005879
15.85939 7.30211 6.95693 0.001036 0.002604 0.004058
15.47525 4.46090 4.03156 0.001668 0.000835 0.002793
9.90562 10.53607 7.98989 -0.002555 0.005307 -0.000963
12.13386 12.04019 6.26070 0.021564 0.012940 -0.004100
6.74764 10.20912 8.32947 -0.016027 0.034238 -0.003063
5.07932 8.55006 10.18030 0.006762 -0.010298 0.011555
6.62771 7.23538 7.84133 0.005241 -0.014956 0.003190
17.63739 7.12730 6.40794 0.004291 0.002322 -0.000337
17.30224 4.67436 4.38517 0.003931 0.006571 0.001914
19.62940 9.52467 6.91304 -0.015161 0.016714 -0.027829
19.35817 11.69837 8.97527 -0.153420 -0.081015 -0.074079
18.44374 12.21816 6.13517 0.072705 -0.004869 -0.174457
10.00455 11.74185 9.11904 -0.014261 -0.018555 -0.003563
8.31697 10.09910 7.87022 0.034160 -0.002949 -0.006287
12.18443 12.92538 7.68896 -0.018591 -0.016539 -0.000275
12.14472 13.06371 4.94749 -0.027826 -0.006751 0.026772
18.49554 6.14567 7.42909 -0.004261 -0.023910 -0.004278
18.31687 8.62760 6.48340 0.011525 0.007956 0.010540
17.76274 3.90175 5.79880 0.002687 -0.010446 -0.000099
18.19372 3.93327 3.18735 -0.008040 -0.004376 -0.019344
6.15958 8.63503 8.80177 -0.003187 -0.005011 -0.001530
6.66399 7.48719 6.13834 -0.024283 0.005201 -0.001428
3.65428 9.51702 10.07341 -0.007752 -0.007927 -0.014661
19.16410 11.14553 7.31844 0.054628 0.007215 0.139250
18.78070 11.83004 4.49120 -0.084383 -0.037665 0.003027
20.94299 12.09450 9.52281 0.023128 0.024932 -0.010369
10.46481 10.38814 5.57363 0.001750 -0.002067 -0.001429
9.72855 11.93896 5.99454 -0.002446 -0.001379 -0.001992
10.71732 12.38487 8.92259 0.010522 0.006822 -0.003739
10.75634 8.19725 7.79443 -0.000067 -0.005812 -0.000799
10.47651 8.65631 9.48941 -0.000712 -0.002222 0.003692
11.92692 9.23801 8.64531 -0.004861 0.000153 -0.001783
14.56126 11.44118 6.15634 -0.006791 -0.001068 0.000419
13.56654 10.27582 5.25312 0.002764 -0.000512 -0.001075
13.63610 10.20516 7.02885 -0.002309 0.000344 0.001032
12.93875 13.51564 7.84163 0.007133 0.009678 -0.000089
12.99382 13.23329 4.51206 0.021430 0.002441 -0.013885
6.57581 11.12294 9.49978 -0.004049 -0.006816 -0.004385
5.98316 10.74166 7.16342 -0.002894 -0.006285 0.005620
4.69320 7.11558 10.30291 -0.000217 0.006273 0.003441
5.77132 9.03708 11.40815 0.005587 0.003034 -0.001726
8.00581 6.80127 8.21464 -0.006949 0.003610 -0.002925
5.63388 6.16677 8.14645 0.002008 0.004119 -0.005692
7.45790 7.96380 5.71803 0.008571 0.005762 -0.007196
5.80950 7.69793 5.62741 0.007565 0.002718 0.001654
3.64875 10.46922 10.42798 0.003335 0.016621 0.005861
2.97440 9.39703 9.32651 0.004150 0.001275 0.007451
17.19858 7.09112 3.96423 0.001808 0.001953 -0.000133
18.84106 6.55813 4.35960 -0.006106 0.000989 0.002512
18.45025 5.20266 7.16570 0.000297 0.023103 0.003772
15.28542 7.96226 6.28919 -0.001229 0.006506 -0.003653
15.82249 7.73032 7.97026 -0.000575 -0.000246 -0.002982
15.35573 6.32399 6.99160 -0.004446 -0.002296 -0.003775
15.19693 3.39845 3.96196 0.001142 -0.007211 0.002654
15.19685 4.94384 3.08111 -0.001810 -0.002365 0.003719
14.86275 4.91831 4.82311 0.000615 -0.003412 0.003451
17.84427 2.93480 5.76433 0.007181 0.010658 -0.001893
17.79833 3.85442 2.30552 0.009436 0.004206 0.017411
20.28993 8.94874 8.12273 0.002560 0.000650 0.000264
20.58004 9.51605 5.76256 0.002910 -0.004269 0.002468
18.53273 12.93964 9.07283 0.016444 0.004963 0.012084
18.86705 10.63684 9.89926 0.020182 0.015939 0.006865
16.95270 12.20371 6.24910 -0.020436 0.000112 0.016809
18.95644 13.59422 6.40284 -0.002152 0.003608 0.020695
18.28385 11.06478 4.03760 0.042104 0.057631 0.043556
19.72783 11.90345 4.12627 -0.015471 -0.010000 0.012924
21.58334 11.35050 9.78735 0.033375 -0.032245 0.020501
21.45086 12.87535 9.11373 0.016397 0.020493 0.003310
-----------------------------------------------------------------------------------
total drift: 0.000425 0.030460 -0.000002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5460555517 eV
energy without entropy= -383.5977154564 energy(sigma->0) = -383.56327552
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.504 0.017 2.192
4 0.672 1.491 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.959 0.316 1.947
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.673 0.966 0.273 1.913
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.961 2.238 0.014 3.213
30 0.965 2.234 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 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 321.533
User time (sec): 316.610
System time (sec): 4.923
Elapsed time (sec): 321.732
Maximum memory used (kb): 2897912.
Average memory used (kb): N/A
Minor page faults: 252984
Major page faults: 0
Voluntary context switches: 5320