iterations/neb0_image01_iter22_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:54:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.349 0.560 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 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 1.67
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 1.74 16 1.75 15 1.76
29 0.626 0.591 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 1.11
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.322- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.541- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.567 0.653- 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)
0.349254970 0.559834300 0.421626910
0.361860900 0.450879020 0.568101240
0.453587360 0.544429350 0.411154790
0.592707070 0.322796870 0.310231610
0.528651290 0.365111550 0.463797100
0.515845750 0.223053480 0.268768550
0.330157810 0.526790590 0.532672000
0.404469350 0.602020610 0.417358520
0.224880500 0.510454360 0.555317600
0.169305910 0.427493300 0.678679970
0.220925890 0.361755420 0.522747570
0.587906740 0.356333890 0.427216580
0.576743780 0.233704620 0.292342800
0.654316030 0.476188680 0.460900310
0.645242320 0.584901840 0.598378000
0.614828540 0.610899000 0.408954950
0.333491510 0.587084510 0.607915180
0.277260660 0.504970580 0.524670290
0.406155510 0.646254890 0.512566210
0.404810650 0.653213110 0.329816060
0.616520610 0.307273170 0.495265940
0.610573590 0.431408430 0.432218210
0.592091630 0.195083980 0.386573500
0.606447240 0.196668420 0.212492330
0.205322220 0.431721120 0.586792830
0.222129850 0.374370980 0.409216130
0.121802010 0.475851710 0.671562460
0.638801920 0.557268400 0.487943610
0.626047460 0.591423410 0.299455190
0.698069550 0.604741680 0.634905480
0.348829070 0.519407290 0.371571050
0.324280310 0.596956920 0.399633510
0.357242890 0.619253240 0.594846620
0.358543430 0.409864310 0.519623830
0.349216510 0.432816100 0.632628570
0.397570010 0.461897640 0.576358530
0.485368050 0.572045520 0.410418300
0.452218830 0.513803600 0.350235740
0.454543040 0.510247540 0.468588130
0.431291980 0.675782900 0.522782020
0.433137260 0.661665290 0.300802380
0.219202750 0.556150730 0.633316100
0.199449630 0.537088380 0.477560670
0.156446720 0.355789770 0.686850190
0.192376750 0.451855000 0.760548370
0.266862010 0.340065360 0.547649760
0.187796050 0.308344170 0.543109320
0.248609370 0.398193260 0.381200300
0.193643640 0.384887670 0.375169210
0.121623550 0.523475030 0.695207290
0.099148120 0.469845230 0.621761230
0.573283430 0.354553890 0.264279360
0.628034320 0.327901590 0.290639980
0.615008900 0.260142480 0.477716710
0.509507600 0.398111710 0.419277350
0.527415980 0.386509380 0.531344770
0.511860250 0.316202000 0.466109810
0.506563620 0.169918890 0.264126770
0.506560440 0.247192640 0.205395700
0.495424400 0.245916800 0.321543900
0.594805840 0.146745500 0.384289780
0.593281380 0.192719850 0.153718080
0.676323200 0.447452020 0.541496010
0.685996680 0.475805120 0.384164620
0.617768830 0.646926170 0.604830550
0.628915440 0.531908280 0.659833940
0.565022530 0.610193400 0.416593280
0.631885590 0.679721630 0.426825860
0.609517490 0.553345860 0.269241350
0.657525060 0.595160080 0.275108840
0.719475520 0.567450630 0.652520980
0.715046840 0.643832140 0.607525630
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)
0.34925497 0.55983430 0.42162691
0.36186090 0.45087902 0.56810124
0.45358736 0.54442935 0.41115479
0.59270707 0.32279687 0.31023161
0.52865129 0.36511155 0.46379710
0.51584575 0.22305348 0.26876855
0.33015781 0.52679059 0.53267200
0.40446935 0.60202061 0.41735852
0.22488050 0.51045436 0.55531760
0.16930591 0.42749330 0.67867997
0.22092589 0.36175542 0.52274757
0.58790674 0.35633389 0.42721658
0.57674378 0.23370462 0.29234280
0.65431603 0.47618868 0.46090031
0.64524232 0.58490184 0.59837800
0.61482854 0.61089900 0.40895495
0.33349151 0.58708451 0.60791518
0.27726066 0.50497058 0.52467029
0.40615551 0.64625489 0.51256621
0.40481065 0.65321311 0.32981606
0.61652061 0.30727317 0.49526594
0.61057359 0.43140843 0.43221821
0.59209163 0.19508398 0.38657350
0.60644724 0.19666842 0.21249233
0.20532222 0.43172112 0.58679283
0.22212985 0.37437098 0.40921613
0.12180201 0.47585171 0.67156246
0.63880192 0.55726840 0.48794361
0.62604746 0.59142341 0.29945519
0.69806955 0.60474168 0.63490548
0.34882907 0.51940729 0.37157105
0.32428031 0.59695692 0.39963351
0.35724289 0.61925324 0.59484662
0.35854343 0.40986431 0.51962383
0.34921651 0.43281610 0.63262857
0.39757001 0.46189764 0.57635853
0.48536805 0.57204552 0.41041830
0.45221883 0.51380360 0.35023574
0.45454304 0.51024754 0.46858813
0.43129198 0.67578290 0.52278202
0.43313726 0.66166529 0.30080238
0.21920275 0.55615073 0.63331610
0.19944963 0.53708838 0.47756067
0.15644672 0.35578977 0.68685019
0.19237675 0.45185500 0.76054837
0.26686201 0.34006536 0.54764976
0.18779605 0.30834417 0.54310932
0.24860937 0.39819326 0.38120030
0.19364364 0.38488767 0.37516921
0.12162355 0.52347503 0.69520729
0.09914812 0.46984523 0.62176123
0.57328343 0.35455389 0.26427936
0.62803432 0.32790159 0.29063998
0.61500890 0.26014248 0.47771671
0.50950760 0.39811171 0.41927735
0.52741598 0.38650938 0.53134477
0.51186025 0.31620200 0.46610981
0.50656362 0.16991889 0.26412677
0.50656044 0.24719264 0.20539570
0.49542440 0.24591680 0.32154390
0.59480584 0.14674550 0.38428978
0.59328138 0.19271985 0.15371808
0.67632320 0.44745202 0.54149601
0.68599668 0.47580512 0.38416462
0.61776883 0.64692617 0.60483055
0.62891544 0.53190828 0.65983394
0.56502253 0.61019340 0.41659328
0.63188559 0.67972163 0.42682586
0.60951749 0.55334586 0.26924135
0.65752506 0.59516008 0.27510884
0.71947552 0.56745063 0.65252098
0.71504684 0.64383214 0.60752563
position of ions in cartesian coordinates (Angst):
10.47764910 11.19668600 6.32440365
10.85582700 9.01758040 8.52151860
13.60762080 10.88858700 6.16732185
17.78121210 6.45593740 4.65347415
15.85953870 7.30223100 6.95695650
15.47537250 4.46106960 4.03152825
9.90473430 10.53581180 7.99008000
12.13408050 12.04041220 6.26037780
6.74641500 10.20908720 8.32976400
5.07917730 8.54986600 10.18019955
6.62777670 7.23510840 7.84121355
17.63720220 7.12667780 6.40824870
17.30231340 4.67409240 4.38514200
19.62948090 9.52377360 6.91350465
19.35726960 11.69803680 8.97567000
18.44485620 12.21798000 6.13432425
10.00474530 11.74169020 9.11872770
8.31781980 10.09941160 7.87005435
12.18466530 12.92509780 7.68849315
12.14431950 13.06426220 4.94724090
18.49561830 6.14546340 7.42898910
18.31720770 8.62816860 6.48327315
17.76274890 3.90167960 5.79860250
18.19341720 3.93336840 3.18738495
6.15966660 8.63442240 8.80189245
6.66389550 7.48741960 6.13824195
3.65406030 9.51703420 10.07343690
19.16405760 11.14536800 7.31915415
18.78142380 11.82846820 4.49182785
20.94208650 12.09483360 9.52358220
10.46487210 10.38814580 5.57356575
9.72840930 11.93913840 5.99450265
10.71728670 12.38506480 8.92269930
10.75630290 8.19728620 7.79435745
10.47649530 8.65632200 9.48942855
11.92710030 9.23795280 8.64537795
14.56104150 11.44091040 6.15627450
13.56656490 10.27607200 5.25353610
13.63629120 10.20495080 7.02882195
12.93875940 13.51565800 7.84173030
12.99411780 13.23330580 4.51203570
6.57608250 11.12301460 9.49974150
5.98348890 10.74176760 7.16341005
4.69340160 7.11579540 10.30275285
5.77130250 9.03710000 11.40822555
8.00586030 6.80130720 8.21474640
5.63388150 6.16688340 8.14663980
7.45828110 7.96386520 5.71800450
5.80930920 7.69775340 5.62753815
3.64870650 10.46950060 10.42810935
2.97444360 9.39690460 9.32641845
17.19850290 7.09107780 3.96419040
18.84102960 6.55803180 4.35959970
18.45026700 5.20284960 7.16575065
15.28522800 7.96223420 6.28916025
15.82247940 7.73018760 7.97017155
15.35580750 6.32404000 6.99164715
15.19690860 3.39837780 3.96190155
15.19681320 4.94385280 3.08093550
14.86273200 4.91833600 4.82315850
17.84417520 2.93491000 5.76434670
17.79844140 3.85439700 2.30577120
20.28969600 8.94904040 8.12244015
20.57990040 9.51610240 5.76246930
18.53306490 12.93852340 9.07245825
18.86746320 10.63816560 9.89750910
16.95067590 12.20386800 6.24889920
18.95656770 13.59443260 6.40238790
18.28552470 11.06691720 4.03862025
19.72575180 11.90320160 4.12663260
21.58426560 11.34901260 9.78781470
21.45140520 12.87664280 9.11288445
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 4253 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1616772E+04 (-0.4227541E+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 = 14262.37569485
-Hartree energ DENC = -19780.91740357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60780188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02216194
eigenvalues EBANDS = -934.12163270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.77225070 eV
energy without entropy = 1616.79441264 energy(sigma->0) = 1616.77963801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320560E+04 (-0.1243369E+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 = 14262.37569485
-Hartree energ DENC = -19780.91740357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60780188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05101824
eigenvalues EBANDS = -2254.75433939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.21272420 eV
energy without entropy = 296.16170596 energy(sigma->0) = 296.19571812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542887E+03 (-0.6507306E+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 = 14262.37569485
-Hartree energ DENC = -19780.91740357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60780188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01601821
eigenvalues EBANDS = -2909.00806123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.07599768 eV
energy without entropy = -358.09201589 energy(sigma->0) = -358.08133709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7545010E+02 (-0.7514702E+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 = 14262.37569485
-Hartree energ DENC = -19780.91740357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60780188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03025061
eigenvalues EBANDS = -2984.47238946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52609350 eV
energy without entropy = -433.55634412 energy(sigma->0) = -433.53617704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711041E+01 (-0.1708169E+01)
number of electron 183.9999973 magnetization
augmentation part 8.2951271 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -19780.91740357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60780188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043829
eigenvalues EBANDS = -2986.18361848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23713484 eV
energy without entropy = -435.26757313 energy(sigma->0) = -435.24728094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608702E+02 (-0.1504710E+02)
number of electron 183.9999971 magnetization
augmentation part 6.3970227 magnetization
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21214E+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 = 14262.37569485
-Hartree energ DENC = -20207.97497306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95887133
PAW double counting = 10126.72899210 -9981.24753275
entropy T*S EENTRO = 0.04285840
eigenvalues EBANDS = -2533.27572770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15011123 eV
energy without entropy = -389.19296963 energy(sigma->0) = -389.16439736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3529039E+01 (-0.1238981E+01)
number of electron 183.9999971 magnetization
augmentation part 6.1032807 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20348.20483978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.18014492
PAW double counting = 15032.34858437 -14887.58614941
entropy T*S EENTRO = 0.04446319
eigenvalues EBANDS = -2397.02067598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62107223 eV
energy without entropy = -385.66553542 energy(sigma->0) = -385.63589329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1453332E+01 (-0.2506497E+00)
number of electron 183.9999971 magnetization
augmentation part 6.1984736 magnetization
Broyden mixing:
rms(total) = 0.43090E+00 rms(broyden)= 0.43084E+00
rms(prec ) = 0.44948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.2647 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20419.15916954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19249654
PAW double counting = 17253.29783977 -17108.74704258
entropy T*S EENTRO = 0.02816683
eigenvalues EBANDS = -2328.39743213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16774065 eV
energy without entropy = -384.19590748 energy(sigma->0) = -384.17712959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5803643E+00 (-0.6291979E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1698004 magnetization
Broyden mixing:
rms(total) = 0.97293E-01 rms(broyden)= 0.97218E-01
rms(prec ) = 0.11713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
2.2781 1.0299 1.0299 1.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20499.46378009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37844427
PAW double counting = 18924.68121690 -18780.43097094
entropy T*S EENTRO = 0.03760870
eigenvalues EBANDS = -2251.40729558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58737631 eV
energy without entropy = -383.62498501 energy(sigma->0) = -383.59991254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5940715E-01 (-0.1456476E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1564046 magnetization
Broyden mixing:
rms(total) = 0.75756E-01 rms(broyden)= 0.75688E-01
rms(prec ) = 0.90782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
2.2510 1.3276 1.0273 1.0273 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20521.39939126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99574911
PAW double counting = 19002.10817365 -18857.81085708
entropy T*S EENTRO = 0.04696035
eigenvalues EBANDS = -2230.08600438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52796917 eV
energy without entropy = -383.57492952 energy(sigma->0) = -383.54362262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1123033E-01 (-0.1213370E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1553395 magnetization
Broyden mixing:
rms(total) = 0.88888E-01 rms(broyden)= 0.88620E-01
rms(prec ) = 0.10571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.1858 1.5714 1.1364 1.1364 0.9109 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20531.70806602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17973928
PAW double counting = 18993.53265994 -18849.18588451
entropy T*S EENTRO = 0.04850216
eigenvalues EBANDS = -2220.00109013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51673884 eV
energy without entropy = -383.56524100 energy(sigma->0) = -383.53290622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1691954E-01 (-0.1744630E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1566700 magnetization
Broyden mixing:
rms(total) = 0.59241E-01 rms(broyden)= 0.58789E-01
rms(prec ) = 0.72544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.2913 2.2913 1.1075 1.1075 0.8683 0.8683 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20541.22834737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35372476
PAW double counting = 18984.87319874 -18840.48785916
entropy T*S EENTRO = 0.04907387
eigenvalues EBANDS = -2210.67701059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49981930 eV
energy without entropy = -383.54889317 energy(sigma->0) = -383.51617726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9332658E-02 (-0.9967641E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1557691 magnetization
Broyden mixing:
rms(total) = 0.66910E-01 rms(broyden)= 0.66651E-01
rms(prec ) = 0.77023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
2.2610 2.2610 1.1431 1.1431 0.9322 0.9322 0.2590 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20557.43031643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65509008
PAW double counting = 18974.90795775 -18830.47720497
entropy T*S EENTRO = 0.05008685
eigenvalues EBANDS = -2194.81350038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49048664 eV
energy without entropy = -383.54057349 energy(sigma->0) = -383.50718226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5431209E-02 (-0.4748723E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1532025 magnetization
Broyden mixing:
rms(total) = 0.21393E-01 rms(broyden)= 0.21082E-01
rms(prec ) = 0.32583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.6830 2.6830 1.0895 1.0895 1.0534 1.0534 0.6816 0.2824 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20561.07677073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72811479
PAW double counting = 18980.18789464 -18835.75715981
entropy T*S EENTRO = 0.04960737
eigenvalues EBANDS = -2191.23414215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48505543 eV
energy without entropy = -383.53466280 energy(sigma->0) = -383.50159122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3000353E-02 (-0.1009690E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1512930 magnetization
Broyden mixing:
rms(total) = 0.18954E-01 rms(broyden)= 0.18920E-01
rms(prec ) = 0.26181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
3.1006 2.5122 1.1398 1.1398 1.1552 1.1552 1.0163 0.6724 0.2726 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20574.83840571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93852192
PAW double counting = 18958.33212320 -18813.87258027
entropy T*S EENTRO = 0.05039826
eigenvalues EBANDS = -2177.71551363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48805578 eV
energy without entropy = -383.53845405 energy(sigma->0) = -383.50485520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1021967E-01 (-0.8480425E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1492809 magnetization
Broyden mixing:
rms(total) = 0.15116E-01 rms(broyden)= 0.15078E-01
rms(prec ) = 0.20075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
3.5107 2.5253 1.4369 1.4369 1.0346 1.0346 0.9194 0.7869 0.7869 0.2645
0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20583.05443930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02341939
PAW double counting = 18947.59873278 -18803.13445101
entropy T*S EENTRO = 0.05126720
eigenvalues EBANDS = -2169.60020495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49827545 eV
energy without entropy = -383.54954265 energy(sigma->0) = -383.51536452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1135865E-01 (-0.2901731E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1495360 magnetization
Broyden mixing:
rms(total) = 0.94589E-02 rms(broyden)= 0.94479E-02
rms(prec ) = 0.12832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
3.8628 2.4457 1.8184 1.0016 1.0016 1.2433 1.2433 1.0420 1.0420 0.7269
0.2672 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20590.30825912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07178477
PAW double counting = 18930.18604422 -18785.71582401
entropy T*S EENTRO = 0.05145161
eigenvalues EBANDS = -2162.41223202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50963410 eV
energy without entropy = -383.56108572 energy(sigma->0) = -383.52678464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9644336E-02 (-0.2064092E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1491382 magnetization
Broyden mixing:
rms(total) = 0.75306E-02 rms(broyden)= 0.75048E-02
rms(prec ) = 0.97119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
4.7598 2.4398 2.4398 1.1168 1.1168 1.1160 1.1160 1.0233 0.7940 0.7940
0.6660 0.2673 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20594.74895025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10342268
PAW double counting = 18930.54966125 -18786.08002709
entropy T*S EENTRO = 0.05199959
eigenvalues EBANDS = -2158.01278507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51927844 eV
energy without entropy = -383.57127803 energy(sigma->0) = -383.53661164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6031718E-02 (-0.1294539E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1490961 magnetization
Broyden mixing:
rms(total) = 0.65861E-02 rms(broyden)= 0.65738E-02
rms(prec ) = 0.79397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
5.1208 2.6161 2.3785 1.3087 1.3087 1.2162 1.0086 1.0086 0.9292 0.9292
0.7077 0.5652 0.2674 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20598.07823463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11726268
PAW double counting = 18926.74823511 -18782.27671619
entropy T*S EENTRO = 0.05155596
eigenvalues EBANDS = -2154.70481354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52531016 eV
energy without entropy = -383.57686612 energy(sigma->0) = -383.54249548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6174777E-02 (-0.4306211E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1494093 magnetization
Broyden mixing:
rms(total) = 0.40981E-02 rms(broyden)= 0.40964E-02
rms(prec ) = 0.51149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
6.1757 2.7942 2.4169 1.5133 1.5133 1.2314 1.0769 1.0769 0.8705 0.8705
0.7856 0.7856 0.6575 0.2674 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20599.37605795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11279313
PAW double counting = 18928.91613055 -18784.44360748
entropy T*S EENTRO = 0.05158762
eigenvalues EBANDS = -2153.40973125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53148493 eV
energy without entropy = -383.58307256 energy(sigma->0) = -383.54868081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6852435E-02 (-0.5916445E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1492456 magnetization
Broyden mixing:
rms(total) = 0.23738E-02 rms(broyden)= 0.23603E-02
rms(prec ) = 0.29266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
6.5599 2.9008 2.1867 2.1867 1.1434 1.1434 1.1702 1.1702 0.9564 0.9564
0.9897 0.6639 0.6890 0.6890 0.2674 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20600.86608493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11040453
PAW double counting = 18933.58392315 -18789.11044074
entropy T*S EENTRO = 0.05166159
eigenvalues EBANDS = -2151.92520141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53833737 eV
energy without entropy = -383.58999896 energy(sigma->0) = -383.55555790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2117602E-02 (-0.7766909E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1491604 magnetization
Broyden mixing:
rms(total) = 0.20010E-02 rms(broyden)= 0.19994E-02
rms(prec ) = 0.24483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
6.8662 3.2298 2.3412 1.9896 1.2693 1.2693 1.1899 1.1899 1.0235 1.0235
0.9198 0.9198 0.7805 0.7805 0.6378 0.2674 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.14035646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10772939
PAW double counting = 18933.81097386 -18789.33708914
entropy T*S EENTRO = 0.05170270
eigenvalues EBANDS = -2151.65081577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54045497 eV
energy without entropy = -383.59215767 energy(sigma->0) = -383.55768920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2884665E-02 (-0.1547877E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1490675 magnetization
Broyden mixing:
rms(total) = 0.11027E-02 rms(broyden)= 0.11015E-02
rms(prec ) = 0.13894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
7.5712 3.8381 2.2409 2.0278 2.0278 1.1333 1.1333 1.2362 1.0392 1.0392
1.0394 0.7736 0.7736 0.9310 0.8376 0.6428 0.2674 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.39279990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10212688
PAW double counting = 18934.93021614 -18790.45664764
entropy T*S EENTRO = 0.05167298
eigenvalues EBANDS = -2151.39530855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54333964 eV
energy without entropy = -383.59501262 energy(sigma->0) = -383.56056396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1359560E-02 (-0.6133185E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1490250 magnetization
Broyden mixing:
rms(total) = 0.92150E-03 rms(broyden)= 0.91907E-03
rms(prec ) = 0.10716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
7.8644 4.1454 2.4370 2.4370 1.4619 1.4619 1.1335 1.1335 1.0949 1.0949
0.9959 0.9959 0.9623 0.9623 0.7616 0.7616 0.6467 0.2674 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.55855162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09940366
PAW double counting = 18935.00004476 -18790.52646022
entropy T*S EENTRO = 0.05161853
eigenvalues EBANDS = -2151.22815474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54469920 eV
energy without entropy = -383.59631772 energy(sigma->0) = -383.56190537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5912827E-03 (-0.2378696E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1490077 magnetization
Broyden mixing:
rms(total) = 0.43591E-03 rms(broyden)= 0.43438E-03
rms(prec ) = 0.54867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
8.3025 4.8408 2.6631 2.6631 1.7169 1.7169 1.1936 1.1936 1.1635 1.1635
0.2594 0.2674 1.0249 1.0249 1.0167 0.8696 0.8696 0.7448 0.7448 0.6491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.58237399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09810830
PAW double counting = 18934.52185584 -18790.04815881
entropy T*S EENTRO = 0.05165908
eigenvalues EBANDS = -2151.20378135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54529048 eV
energy without entropy = -383.59694956 energy(sigma->0) = -383.56251017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4560785E-03 (-0.2518775E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1489986 magnetization
Broyden mixing:
rms(total) = 0.47380E-03 rms(broyden)= 0.47341E-03
rms(prec ) = 0.52582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6764
8.4111 5.0211 2.6414 2.6414 1.7200 1.7200 1.2138 1.2138 1.1060 1.1060
0.2594 0.2674 1.1239 0.9173 0.9173 0.9882 0.9882 0.8226 0.7393 0.7393
0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.62526868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09817864
PAW double counting = 18934.23709506 -18789.76343547
entropy T*S EENTRO = 0.05166994
eigenvalues EBANDS = -2151.16138649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54574656 eV
energy without entropy = -383.59741650 energy(sigma->0) = -383.56296987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6443369E-04 (-0.1894552E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1490026 magnetization
Broyden mixing:
rms(total) = 0.31762E-03 rms(broyden)= 0.31753E-03
rms(prec ) = 0.36300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
8.5596 5.1865 2.7931 2.6242 1.7407 1.7407 1.3601 1.3601 1.2107 1.2107
0.2594 0.2674 1.0844 1.0844 0.9489 0.9489 0.9280 0.9280 0.9057 0.7550
0.7550 0.6472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.62918255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09811358
PAW double counting = 18934.25203048 -18789.77844737
entropy T*S EENTRO = 0.05166161
eigenvalues EBANDS = -2151.15738718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54581099 eV
energy without entropy = -383.59747260 energy(sigma->0) = -383.56303153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9358974E-04 (-0.4058054E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1490222 magnetization
Broyden mixing:
rms(total) = 0.17656E-03 rms(broyden)= 0.17570E-03
rms(prec ) = 0.21093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
8.6590 5.4102 3.0120 2.4416 1.9616 1.9616 1.3086 1.3086 0.2594 0.2674
1.1060 1.1060 1.0254 1.0254 1.0956 1.0956 1.1090 0.8889 0.8889 0.7521
0.7521 0.7982 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.62968842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09788985
PAW double counting = 18934.10741526 -18789.63382247
entropy T*S EENTRO = 0.05164671
eigenvalues EBANDS = -2151.15674596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54590458 eV
energy without entropy = -383.59755129 energy(sigma->0) = -383.56312015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4193477E-04 (-0.1063599E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1490146 magnetization
Broyden mixing:
rms(total) = 0.14235E-03 rms(broyden)= 0.14231E-03
rms(prec ) = 0.16777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
8.7070 5.5957 3.1801 2.3155 2.3155 1.6947 1.2637 1.2637 1.3549 1.3549
1.1582 1.1582 1.1405 1.1405 0.2594 0.2674 0.9066 0.9066 0.9565 0.8542
0.8542 0.7541 0.7541 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.63892881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09813123
PAW double counting = 18934.12526041 -18789.65169642
entropy T*S EENTRO = 0.05165132
eigenvalues EBANDS = -2151.14776470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54594651 eV
energy without entropy = -383.59759784 energy(sigma->0) = -383.56316362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3993451E-04 (-0.1029311E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1490098 magnetization
Broyden mixing:
rms(total) = 0.80845E-04 rms(broyden)= 0.80795E-04
rms(prec ) = 0.99913E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7607
8.8427 6.0699 3.8652 2.6443 2.4753 1.7969 1.7969 1.2709 1.2709 0.2594
0.2674 1.1087 1.1087 1.1466 1.1466 1.0941 1.0698 1.0698 0.9339 0.9339
0.8420 0.8420 0.7568 0.7568 0.6477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.64147568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09815069
PAW double counting = 18934.06098295 -18789.58742870
entropy T*S EENTRO = 0.05165375
eigenvalues EBANDS = -2151.14526990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54598645 eV
energy without entropy = -383.59764020 energy(sigma->0) = -383.56320437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2601533E-04 (-0.9972240E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1490086 magnetization
Broyden mixing:
rms(total) = 0.72762E-04 rms(broyden)= 0.72678E-04
rms(prec ) = 0.80612E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
8.8870 6.2783 4.1735 2.6257 2.6257 1.7520 1.7520 1.2449 1.2449 1.3056
1.3056 1.1612 1.1612 0.2594 0.2674 1.1171 1.1171 0.9360 0.9360 1.0373
0.8767 0.8767 0.7561 0.7561 0.8300 0.6477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.64232665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09812154
PAW double counting = 18934.05793333 -18789.58435704
entropy T*S EENTRO = 0.05165682
eigenvalues EBANDS = -2151.14444091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54601246 eV
energy without entropy = -383.59766929 energy(sigma->0) = -383.56323141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6581309E-05 (-0.2513004E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1490086 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.37569485
-Hartree energ DENC = -20601.64286734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09816648
PAW double counting = 18934.08678792 -18789.61321903
entropy T*S EENTRO = 0.05165522
eigenvalues EBANDS = -2151.14394274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54601905 eV
energy without entropy = -383.59767427 energy(sigma->0) = -383.56323745
--------------------------------------------------------------------------------------------------------
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 -57.6070 2 -57.5327 3 -57.8981 4 -57.6691 5 -57.6036
6 -58.0169 7 -93.1803 8 -93.4703 9 -93.3240 10 -93.0478
11 -93.0027 12 -93.2084 13 -93.5766 14 -93.2216 15 -93.0195
16 -93.0198 17 -79.4792 18 -79.9367 19 -80.3985 20 -80.1577
21 -79.5331 22 -79.8623 23 -80.4951 24 -80.2712 25 -72.2230
26 -72.4029 27 -72.5451 28 -72.0640 29 -72.3607 30 -72.5261
31 -41.7087 32 -41.6287 33 -43.5369 34 -41.3436 35 -41.2908
36 -41.3735 37 -41.6872 38 -41.7093 39 -41.6632 40 -44.7552
41 -44.5823 42 -40.0799 43 -39.9832 44 -40.0491 45 -40.0414
46 -39.9528 47 -40.0347 48 -43.1087 49 -43.1246 50 -43.2347
51 -43.2482 52 -41.7932 53 -41.6981 54 -43.6080 55 -41.4282
56 -41.3676 57 -41.4436 58 -41.8006 59 -41.8513 60 -41.7841
61 -44.8064 62 -44.7066 63 -40.0137 64 -39.9385 65 -40.0835
66 -40.0465 67 -39.9990 68 -40.0058 69 -43.1272 70 -43.1207
71 -43.1963 72 -43.2033
E-fermi : -5.3926 XC(G=0): -1.0460 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0557 2.00000
2 -24.9137 2.00000
3 -24.4888 2.00000
4 -24.4092 2.00000
5 -24.2203 2.00000
6 -24.2165 2.00000
7 -23.6926 2.00000
8 -23.6889 2.00000
9 -20.7272 2.00000
10 -20.7002 2.00000
11 -20.5411 2.00000
12 -20.5345 2.00000
13 -19.7780 2.00000
14 -19.7172 2.00000
15 -17.3024 2.00000
16 -17.2082 2.00000
17 -16.8064 2.00000
18 -16.7286 2.00000
19 -16.4059 2.00000
20 -16.3505 2.00000
21 -13.7525 2.00000
22 -13.7034 2.00000
23 -13.4245 2.00000
24 -13.3392 2.00000
25 -13.0156 2.00000
26 -12.9321 2.00000
27 -12.5233 2.00000
28 -12.4121 2.00000
29 -12.3761 2.00000
30 -12.3587 2.00000
31 -11.7828 2.00000
32 -11.7745 2.00000
33 -11.6479 2.00000
34 -11.6020 2.00000
35 -11.5246 2.00000
36 -11.5156 2.00000
37 -10.6629 2.00000
38 -10.6577 2.00000
39 -10.2858 2.00000
40 -10.2151 2.00000
41 -10.0048 2.00000
42 -9.9730 2.00000
43 -9.8614 2.00000
44 -9.8425 2.00000
45 -9.7773 2.00000
46 -9.7676 2.00000
47 -9.6779 2.00000
48 -9.6137 2.00000
49 -9.5004 2.00000
50 -9.4650 2.00000
51 -9.3829 2.00000
52 -9.3361 2.00000
53 -9.2519 2.00000
54 -9.1967 2.00000
55 -9.1322 2.00000
56 -9.1113 2.00000
57 -8.8340 2.00000
58 -8.8200 2.00000
59 -8.7458 2.00000
60 -8.6598 2.00000
61 -8.6035 2.00000
62 -8.5142 2.00000
63 -8.2880 2.00000
64 -8.2462 2.00000
65 -8.1730 2.00000
66 -8.1601 2.00000
67 -8.0223 2.00000
68 -7.9856 2.00000
69 -7.8376 2.00000
70 -7.7819 2.00000
71 -7.6656 2.00000
72 -7.5936 2.00000
73 -7.4536 2.00000
74 -7.3729 2.00000
75 -7.2927 2.00000
76 -7.2876 2.00000
77 -7.2142 2.00000
78 -7.0807 2.00000
79 -7.0727 2.00000
80 -7.0419 2.00000
81 -6.8806 2.00000
82 -6.8120 2.00000
83 -6.7315 2.00000
84 -6.6375 2.00000
85 -6.2999 2.00000
86 -6.2109 2.00000
87 -6.0371 2.00005
88 -6.0127 2.00011
89 -5.6190 2.06792
90 -5.6149 2.06636
91 -5.5517 1.97796
92 -5.5239 1.88761
93 -0.9103 -0.00000
94 -0.7280 -0.00000
95 -0.4959 -0.00000
96 -0.4733 -0.00000
97 -0.3074 -0.00000
98 -0.2714 -0.00000
99 -0.0985 -0.00000
100 -0.0571 0.00000
101 0.0548 0.00000
102 0.1958 0.00000
103 0.2347 0.00000
104 0.2581 0.00000
105 0.3019 0.00000
106 0.3530 0.00000
107 0.3964 0.00000
108 0.4209 0.00000
109 0.4763 0.00000
110 0.4932 0.00000
111 0.5179 0.00000
112 0.5848 0.00000
113 0.5944 0.00000
114 0.6733 0.00000
115 0.7024 0.00000
116 0.7111 0.00000
117 0.7339 0.00000
118 0.7806 0.00000
119 0.7993 0.00000
120 0.8187 0.00000
121 0.8604 0.00000
122 0.8750 0.00000
123 0.9192 0.00000
124 0.9234 0.00000
125 0.9981 0.00000
126 1.0263 0.00000
127 1.0584 0.00000
128 1.0674 0.00000
129 1.0749 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.077 1.330 -0.013 0.156 0.085 -0.001 0.017 0.010
0.019 -0.013 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 2998.54342 5397.21439 5866.60541 960.68559 1029.13865 -825.24264
Hartree 5086.74507 7421.80443 8093.08553 727.50114 865.36582 -786.89968
E(xc) -724.01451 -723.57186 -724.03333 0.71975 0.39731 0.01038
Local -10065.82544-14781.77490-15964.00520 -1645.53111 -1881.06434 1624.65221
n-local -63.56395 -63.60618 -66.37835 0.24537 0.69827 1.14327
augment 10.09206 9.32586 11.91120 -2.13130 -0.62745 -0.49214
Kinetic 2733.89278 2716.62548 2758.57038 -41.28869 -13.80031 -13.04894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3678443 -11.2200357 -11.4816159 0.2007400 0.1079484 0.1224628
in kB -2.0237003 -1.9973874 -2.0439538 0.0357357 0.0192169 0.0218008
external PRESSURE = -2.0216805 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
-----------------------------------------------------------------------------------------------
0.820E+02 -.149E+02 0.117E+03 -.807E+02 0.148E+02 -.113E+03 -.136E+01 0.177E+00 -.338E+01 0.662E-04 -.114E-04 0.178E-05
-.322E+02 0.124E+03 -.749E+02 0.305E+02 -.122E+03 0.741E+02 0.172E+01 -.246E+01 0.786E+00 0.481E-04 0.105E-06 0.133E-03
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0.984E+02 0.326E+02 -.637E+02 -.954E+02 -.327E+02 0.629E+02 -.308E+01 0.127E+00 0.827E+00 -.742E-04 -.223E-04 0.603E-04
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0.103E+03 -.185E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.250E+02 0.155E+01 -.286E+02 0.104E-03 -.866E-04 0.119E-03
0.139E+03 -.436E+01 0.489E+02 -.138E+03 -.546E+01 -.600E+02 -.994E+00 0.981E+01 0.110E+02 0.238E-04 -.819E-04 0.118E-03
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0.125E+03 0.629E+02 -.540E+02 -.125E+03 -.644E+02 0.547E+02 -.308E+00 0.159E+01 -.653E+00 0.552E-04 -.164E-04 0.407E-05
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0.181E+02 0.434E+02 0.689E+02 -.182E+02 -.472E+02 -.725E+02 0.113E+00 0.384E+01 0.360E+01 0.189E-04 0.386E-05 -.503E-05
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0.389E+02 0.563E+02 -.502E+01 -.410E+02 -.585E+02 0.565E+01 0.205E+01 0.225E+01 -.631E+00 0.139E-04 0.426E-04 0.192E-04
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-.303E+02 0.100E+03 -.195E+02 0.300E+02 -.108E+03 0.175E+02 0.247E+00 0.781E+01 0.200E+01 -.146E-04 -.258E-04 0.146E-04
0.449E+02 -.227E+02 0.287E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.323E+01 0.322E+01 -.269E-04 0.133E-04 -.934E-05
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.199E+00 -.209E+01 -.497E+01 -.237E-04 0.247E-05 0.438E-04
0.480E+02 0.586E+02 -.201E+02 -.505E+02 -.633E+02 0.203E+02 0.248E+01 0.474E+01 -.226E+00 -.173E-04 -.144E-04 0.228E-04
0.378E+02 0.742E+02 0.153E+02 -.392E+02 -.794E+02 -.156E+02 0.141E+01 0.518E+01 0.339E+00 0.308E-05 0.150E-04 0.889E-05
0.370E+02 -.887E+01 0.668E+02 -.384E+02 0.112E+02 -.714E+02 0.142E+01 -.233E+01 0.459E+01 -.899E-05 0.341E-04 -.119E-04
0.593E+02 0.112E+01 -.250E+02 -.623E+02 0.110E+01 0.289E+02 0.304E+01 -.222E+01 -.386E+01 -.996E-05 0.278E-04 0.223E-04
-.210E+02 0.125E+03 -.138E+02 0.218E+02 -.134E+03 0.137E+02 -.785E+00 0.825E+01 0.951E-01 -.705E-05 0.152E-04 0.292E-04
0.166E+02 0.292E+02 0.111E+03 -.198E+02 -.300E+02 -.118E+03 0.317E+01 0.799E+00 0.763E+01 -.153E-04 0.141E-04 0.117E-05
-.553E+02 0.217E+02 -.396E+02 0.567E+02 -.230E+02 0.421E+02 -.136E+01 0.126E+01 -.248E+01 -.796E-05 -.173E-04 -.792E-05
-.680E+02 0.238E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.196E+01 0.133E-01 0.237E+01 -.170E-04 0.103E-04 -.581E-05
0.119E+02 -.502E+02 -.261E+02 -.136E+02 0.527E+02 0.264E+02 0.170E+01 -.255E+01 -.254E+00 -.545E-04 -.310E-06 -.114E-04
0.280E+01 0.150E+02 -.514E+02 -.385E+01 -.172E+02 0.534E+02 0.105E+01 0.221E+01 -.194E+01 -.571E-04 -.160E-04 -.491E-05
0.263E+02 -.304E+02 0.115E+01 -.293E+02 0.304E+02 -.908E+00 0.298E+01 0.183E-01 -.230E+00 0.906E-05 -.457E-05 -.249E-04
-.226E+02 -.633E+02 0.727E+00 0.236E+02 0.662E+02 -.182E+00 -.103E+01 -.285E+01 -.524E+00 -.283E-04 -.403E-04 -.233E-04
0.213E+02 0.340E+02 0.655E+02 -.249E+02 -.394E+02 -.688E+02 0.358E+01 0.534E+01 0.328E+01 0.273E-04 0.964E-04 0.449E-04
-.884E+02 -.242E+02 0.533E+02 0.952E+02 0.248E+02 -.560E+02 -.670E+01 -.617E+00 0.266E+01 -.145E-03 -.126E-04 0.480E-04
-.774E+02 0.421E+02 -.375E+02 0.818E+02 -.472E+02 0.395E+02 -.449E+01 0.522E+01 -.196E+01 0.544E-04 -.796E-04 0.169E-05
-.664E+02 -.722E+02 0.138E+02 0.699E+02 0.776E+02 -.166E+02 -.355E+01 -.554E+01 0.279E+01 0.372E-04 0.653E-04 -.556E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.224E+02 0.920E+02 -.512E-12 0.284E-12 -.227E-12 0.428E+02 -.224E+02 -.920E+02 -.766E-03 -.110E-03 0.465E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47765 11.19669 6.32440 -0.005989 0.000032 -0.005671
10.85583 9.01758 8.52152 -0.007343 -0.005202 0.001595
13.60762 10.88859 6.16732 -0.011132 0.001895 -0.002697
17.78121 6.45594 4.65347 -0.006798 -0.010044 -0.000313
15.85954 7.30223 6.95696 -0.007198 -0.002450 -0.000925
15.47537 4.46107 4.03153 -0.004732 -0.006936 0.001780
9.90473 10.53581 7.99008 0.043966 0.014494 -0.005925
12.13408 12.04041 6.26038 0.006027 0.000609 -0.001941
6.74641 10.20909 8.32976 0.046310 0.022823 -0.017180
5.07918 8.54987 10.18020 0.005389 -0.001406 0.017590
6.62778 7.23511 7.84121 0.007822 -0.012890 0.001036
17.63720 7.12668 6.40825 0.017405 0.039256 -0.014404
17.30231 4.67409 4.38514 -0.000541 0.019682 0.003004
19.62948 9.52377 6.91350 -0.012070 0.051779 -0.043840
19.35727 11.69804 8.97567 -0.123184 -0.059928 -0.104991
18.44486 12.21798 6.13432 0.014553 -0.006190 -0.140217
10.00475 11.74169 9.11873 -0.016182 -0.011648 0.005409
8.31782 10.09941 7.87005 -0.060366 -0.012411 0.006932
12.18467 12.92510 7.68849 -0.013476 -0.005802 0.009181
12.14432 13.06426 4.94724 -0.007254 -0.007322 0.019645
18.49562 6.14546 7.42899 -0.000931 -0.010200 0.005800
18.31721 8.62817 6.48327 -0.016131 -0.034006 0.008437
17.76275 3.90168 5.79860 0.003396 -0.003853 0.004620
18.19342 3.93337 3.18738 0.004460 -0.007523 -0.009930
6.15967 8.63442 8.80189 -0.004434 0.008231 -0.002781
6.66390 7.48742 6.13824 -0.011590 0.006682 0.001662
3.65406 9.51703 10.07344 -0.000784 -0.000772 -0.009068
19.16406 11.14537 7.31915 0.055461 0.000424 0.121397
18.78142 11.82847 4.49183 -0.097911 0.053694 0.082334
20.94209 12.09483 9.52358 0.130171 0.018324 -0.015097
10.46487 10.38815 5.57357 0.000393 0.000577 0.002144
9.72841 11.93914 5.99450 0.003019 -0.008136 0.001025
10.71729 12.38506 8.92270 0.009835 0.003206 -0.005929
10.75630 8.19729 7.79436 0.001149 -0.002663 0.002315
10.47650 8.65632 9.48943 0.001600 -0.001790 0.000965
11.92710 9.23795 8.64538 -0.004161 0.001618 -0.002076
14.56104 11.44091 6.15627 0.007938 0.006847 0.001200
13.56656 10.27607 5.25354 0.002846 -0.006060 -0.009246
13.63629 10.20495 7.02882 -0.003745 0.002173 0.002512
12.93876 13.51566 7.84173 0.003420 0.006208 -0.001739
12.99412 13.23331 4.51204 0.003937 0.000128 -0.006550
6.57608 11.12301 9.49974 -0.006851 -0.005048 -0.000859
5.98349 10.74177 7.16341 -0.007996 -0.004732 0.000961
4.69340 7.11580 10.30275 -0.003233 -0.001380 0.004563
5.77130 9.03710 11.40823 0.003372 0.001545 -0.005323
8.00586 6.80131 8.21475 -0.006556 0.002559 -0.003917
5.63388 6.16688 8.14664 0.000598 0.001146 -0.006226
7.45828 7.96387 5.71800 -0.002451 0.001044 -0.003998
5.80931 7.69775 5.62754 0.005944 0.004873 -0.002390
3.64871 10.46950 10.42811 0.002731 0.005035 0.000829
2.97444 9.39690 9.32642 0.001454 0.002732 0.005860
17.19850 7.09108 3.96419 0.003224 0.001648 0.001214
18.84103 6.55803 4.35960 0.000624 0.002800 0.000826
18.45027 5.20285 7.16575 0.000668 0.003962 -0.000423
15.28523 7.96223 6.28916 0.002978 0.004652 -0.001400
15.82248 7.73019 7.97017 -0.000622 0.002910 0.002588
15.35581 6.32404 6.99165 -0.003414 -0.000342 -0.003712
15.19691 3.39838 3.96190 0.003173 0.000158 0.003230
15.19681 4.94385 3.08094 -0.000500 -0.002939 0.006707
14.86273 4.91834 4.82316 0.002155 -0.003883 0.001351
17.84418 2.93491 5.76435 0.008048 0.000989 -0.001734
17.79844 3.85440 2.30577 0.002425 0.002688 0.001507
20.28970 8.94904 8.12244 0.011388 -0.009127 0.016327
20.57990 9.51610 5.76247 0.002760 -0.004921 0.007641
18.53306 12.93852 9.07246 0.002726 0.023903 0.015888
18.86746 10.63817 9.89751 0.003612 -0.018961 0.039602
16.95068 12.20387 6.24890 0.030000 0.000225 0.012852
18.95657 13.59443 6.40239 -0.000133 0.000726 0.019667
18.28552 11.06692 4.03862 -0.032998 -0.048902 -0.018533
19.72575 11.90320 4.12663 0.080774 0.001646 -0.023441
21.58427 11.34901 9.78781 -0.029216 0.042041 -0.007296
21.45141 12.87664 9.11288 -0.027829 -0.048498 0.037578
-----------------------------------------------------------------------------------
total drift: -0.002416 0.032378 -0.000106
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5460190461 eV
energy without entropy= -383.5976742653 energy(sigma->0) = -383.56323745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.316 1.947
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.983 0.238 1.899
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 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 4.200
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 3.178
29 0.961 2.242 0.014 3.217
30 0.965 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 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 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 312.124
User time (sec): 307.353
System time (sec): 4.771
Elapsed time (sec): 312.346
Maximum memory used (kb): 2854704.
Average memory used (kb): N/A
Minor page faults: 241352
Major page faults: 0
Voluntary context switches: 4877