iterations/neb0_image03_iter54_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 09:23:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.260 0.398 0.266- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.557 0.580 0.503- 55 1.10 56 1.10 57 1.11 12 1.86
6 0.603 0.775 0.498- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.48 43 1.49 18 1.66 25 1.75
10 0.442 0.475 0.348- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.614 0.574 0.451- 21 1.65 22 1.65 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 63 1.49 64 1.50 22 1.65 28 1.73
15 0.578 0.320 0.376- 66 1.49 65 1.49 30 1.71 28 1.78
16 0.573 0.365 0.570- 68 1.48 67 1.49 28 1.74 29 1.77
17 0.274 0.522 0.173- 33 0.98 7 1.65
18 0.302 0.512 0.342- 7 1.65 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.609 0.583 0.342- 54 0.98 12 1.65
22 0.634 0.500 0.475- 14 1.65 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.75
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.72
27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.466- 14 1.73 16 1.74 15 1.78
29 0.609 0.385 0.659- 70 1.00 69 1.00 16 1.77
30 0.613 0.257 0.338- 71 1.02 72 1.03 15 1.71
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.11
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.48
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.400- 10 1.49
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.467 0.578 0.412- 27 1.02
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.536 0.541 0.472- 5 1.10
57 0.542 0.629 0.490- 5 1.11
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.351- 14 1.49
64 0.683 0.401 0.502- 14 1.50
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.414 0.579- 16 1.49
68 0.556 0.296 0.584- 16 1.48
69 0.615 0.433 0.673- 29 1.00
70 0.635 0.356 0.672- 29 1.00
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.379- 30 1.03
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)
0.207976970 0.528189670 0.313918000
0.259554880 0.397657920 0.265928390
0.129507130 0.457119240 0.215305330
0.653113580 0.638116760 0.498354050
0.557143420 0.579855940 0.502985690
0.602560330 0.774942290 0.497997840
0.261865500 0.490844600 0.272361550
0.161327510 0.536586130 0.233094540
0.353357160 0.540620400 0.348813680
0.441758500 0.475366550 0.347541090
0.367568660 0.423365100 0.472902580
0.613542870 0.574456380 0.451495410
0.650360430 0.724724260 0.453333120
0.643312730 0.421291160 0.447121370
0.578321220 0.319673310 0.376153720
0.572518010 0.365014190 0.569948580
0.273957320 0.522332890 0.173353280
0.301759600 0.511550670 0.342427450
0.185688150 0.562679550 0.138830890
0.126127440 0.597625560 0.261202970
0.609452320 0.582725350 0.342143290
0.633605290 0.499527270 0.475159250
0.646872150 0.713270540 0.342847750
0.697781390 0.766462520 0.469349650
0.387852070 0.477570400 0.390354120
0.338238740 0.460656130 0.558404600
0.462547300 0.555799850 0.351532950
0.598024070 0.369480530 0.466093070
0.609146350 0.384925040 0.658797980
0.612531370 0.257250550 0.338443560
0.196331280 0.499821490 0.372486020
0.215930980 0.579103770 0.337695240
0.248869820 0.544271950 0.143374660
0.254294240 0.374383030 0.331551270
0.291253990 0.378470570 0.239147320
0.232808190 0.380991150 0.220990470
0.103085950 0.463652750 0.165216460
0.113824840 0.439688670 0.277506830
0.151695050 0.416969010 0.191847120
0.166989500 0.585826600 0.096020720
0.097595470 0.584965670 0.286457300
0.369801870 0.560983540 0.259493810
0.351970850 0.599297780 0.410218670
0.466331690 0.423847020 0.400450150
0.443905580 0.456907620 0.251142190
0.336176030 0.374017800 0.432437380
0.407128460 0.388831780 0.511943090
0.306659520 0.477281290 0.546906820
0.354055720 0.491752250 0.602008960
0.487157720 0.569558700 0.308520130
0.467348190 0.578258050 0.411526730
0.648696020 0.639425180 0.571376750
0.687254350 0.619949930 0.485888100
0.622593500 0.624049300 0.319082970
0.556982340 0.571254310 0.575252290
0.536171440 0.541438520 0.471532590
0.541790150 0.629133980 0.489980740
0.601646340 0.825384380 0.468685060
0.604627900 0.780550660 0.570968530
0.570404270 0.750822860 0.483201920
0.653949190 0.750962040 0.304645590
0.697956380 0.801327910 0.514157210
0.654653650 0.416284070 0.350710710
0.682583810 0.400976500 0.502366120
0.536411850 0.288470200 0.409913220
0.570023880 0.363011770 0.297476020
0.535569450 0.414340150 0.579008970
0.556307710 0.295687660 0.583752580
0.614507260 0.433126010 0.673392410
0.635296880 0.355529210 0.671964970
0.637411590 0.268266470 0.294083210
0.622252610 0.218750400 0.379231020
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)
0.20797697 0.52818967 0.31391800
0.25955488 0.39765792 0.26592839
0.12950713 0.45711924 0.21530533
0.65311358 0.63811676 0.49835405
0.55714342 0.57985594 0.50298569
0.60256033 0.77494229 0.49799784
0.26186550 0.49084460 0.27236155
0.16132751 0.53658613 0.23309454
0.35335716 0.54062040 0.34881368
0.44175850 0.47536655 0.34754109
0.36756866 0.42336510 0.47290258
0.61354287 0.57445638 0.45149541
0.65036043 0.72472426 0.45333312
0.64331273 0.42129116 0.44712137
0.57832122 0.31967331 0.37615372
0.57251801 0.36501419 0.56994858
0.27395732 0.52233289 0.17335328
0.30175960 0.51155067 0.34242745
0.18568815 0.56267955 0.13883089
0.12612744 0.59762556 0.26120297
0.60945232 0.58272535 0.34214329
0.63360529 0.49952727 0.47515925
0.64687215 0.71327054 0.34284775
0.69778139 0.76646252 0.46934965
0.38785207 0.47757040 0.39035412
0.33823874 0.46065613 0.55840460
0.46254730 0.55579985 0.35153295
0.59802407 0.36948053 0.46609307
0.60914635 0.38492504 0.65879798
0.61253137 0.25725055 0.33844356
0.19633128 0.49982149 0.37248602
0.21593098 0.57910377 0.33769524
0.24886982 0.54427195 0.14337466
0.25429424 0.37438303 0.33155127
0.29125399 0.37847057 0.23914732
0.23280819 0.38099115 0.22099047
0.10308595 0.46365275 0.16521646
0.11382484 0.43968867 0.27750683
0.15169505 0.41696901 0.19184712
0.16698950 0.58582660 0.09602072
0.09759547 0.58496567 0.28645730
0.36980187 0.56098354 0.25949381
0.35197085 0.59929778 0.41021867
0.46633169 0.42384702 0.40045015
0.44390558 0.45690762 0.25114219
0.33617603 0.37401780 0.43243738
0.40712846 0.38883178 0.51194309
0.30665952 0.47728129 0.54690682
0.35405572 0.49175225 0.60200896
0.48715772 0.56955870 0.30852013
0.46734819 0.57825805 0.41152673
0.64869602 0.63942518 0.57137675
0.68725435 0.61994993 0.48588810
0.62259350 0.62404930 0.31908297
0.55698234 0.57125431 0.57525229
0.53617144 0.54143852 0.47153259
0.54179015 0.62913398 0.48998074
0.60164634 0.82538438 0.46868506
0.60462790 0.78055066 0.57096853
0.57040427 0.75082286 0.48320192
0.65394919 0.75096204 0.30464559
0.69795638 0.80132791 0.51415721
0.65465365 0.41628407 0.35071071
0.68258381 0.40097650 0.50236612
0.53641185 0.28847020 0.40991322
0.57002388 0.36301177 0.29747602
0.53556945 0.41434015 0.57900897
0.55630771 0.29568766 0.58375258
0.61450726 0.43312601 0.67339241
0.63529688 0.35552921 0.67196497
0.63741159 0.26826647 0.29408321
0.62225261 0.21875040 0.37923102
position of ions in cartesian coordinates (Angst):
6.23930910 10.56379340 4.70877000
7.78664640 7.95315840 3.98892585
3.88521390 9.14238480 3.22957995
19.59340740 12.76233520 7.47531075
16.71430260 11.59711880 7.54478535
18.07680990 15.49884580 7.46996760
7.85596500 9.81689200 4.08542325
4.83982530 10.73172260 3.49641810
10.60071480 10.81240800 5.23220520
13.25275500 9.50733100 5.21311635
11.02705980 8.46730200 7.09353870
18.40628610 11.48912760 6.77243115
19.51081290 14.49448520 6.79999680
19.29938190 8.42582320 6.70682055
17.34963660 6.39346620 5.64230580
17.17554030 7.30028380 8.54922870
8.21871960 10.44665780 2.60029920
9.05278800 10.23101340 5.13641175
5.57064450 11.25359100 2.08246335
3.78382320 11.95251120 3.91804455
18.28356960 11.65450700 5.13214935
19.00815870 9.99054540 7.12738875
19.40616450 14.26541080 5.14271625
20.93344170 15.32925040 7.04024475
11.63556210 9.55140800 5.85531180
10.14716220 9.21312260 8.37606900
13.87641900 11.11599700 5.27299425
17.94072210 7.38961060 6.99139605
18.27439050 7.69850080 9.88196970
18.37594110 5.14501100 5.07665340
5.88993840 9.99642980 5.58729030
6.47792940 11.58207540 5.06542860
7.46609460 10.88543900 2.15061990
7.62882720 7.48766060 4.97326905
8.73761970 7.56941140 3.58720980
6.98424570 7.61982300 3.31485705
3.09257850 9.27305500 2.47824690
3.41474520 8.79377340 4.16260245
4.55085150 8.33938020 2.87770680
5.00968500 11.71653200 1.44031080
2.92786410 11.69931340 4.29685950
11.09405610 11.21967080 3.89240715
10.55912550 11.98595560 6.15328005
13.98995070 8.47694040 6.00675225
13.31716740 9.13815240 3.76713285
10.08528090 7.48035600 6.48656070
12.21385380 7.77663560 7.67914635
9.19978560 9.54562580 8.20360230
10.62167160 9.83504500 9.03013440
14.61473160 11.39117400 4.62780195
14.02044570 11.56516100 6.17290095
19.46088060 12.78850360 8.57065125
20.61763050 12.39899860 7.28832150
18.67780500 12.48098600 4.78624455
16.70947020 11.42508620 8.62878435
16.08514320 10.82877040 7.07298885
16.25370450 12.58267960 7.34971110
18.04939020 16.50768760 7.03027590
18.13883700 15.61101320 8.56452795
17.11212810 15.01645720 7.24802880
19.61847570 15.01924080 4.56968385
20.93869140 16.02655820 7.71235815
19.63960950 8.32568140 5.26066065
20.47751430 8.01953000 7.53549180
16.09235550 5.76940400 6.14869830
17.10071640 7.26023540 4.46214030
16.06708350 8.28680300 8.68513455
16.68923130 5.91375320 8.75628870
18.43521780 8.66252020 10.10088615
19.05890640 7.11058420 10.07947455
19.12234770 5.36532940 4.41124815
18.66757830 4.37500800 5.68846530
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2397
Maximum index for augmentation-charges 1419 (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 : 330
total energy-change (2. order) : 0.1448859E+04 (-0.4419736E+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 = 14180.36917753
-Hartree energ DENC = -19698.23370879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83389356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00073995
eigenvalues EBANDS = -1102.95987172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.85870281 eV
energy without entropy = 1448.85944276 energy(sigma->0) = 1448.85894946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224421E+04 (-0.1148361E+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 = 14180.36917753
-Hartree energ DENC = -19698.23370879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83389356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05093760
eigenvalues EBANDS = -2327.43238770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.43786438 eV
energy without entropy = 224.38692678 energy(sigma->0) = 224.42088518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870907E+03 (-0.5838412E+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 = 14180.36917753
-Hartree energ DENC = -19698.23370879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83389356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03196296
eigenvalues EBANDS = -2914.50410722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.65282978 eV
energy without entropy = -362.68479274 energy(sigma->0) = -362.66348410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7076685E+02 (-0.7053908E+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 = 14180.36917753
-Hartree energ DENC = -19698.23370879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83389356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03969116
eigenvalues EBANDS = -2985.27868717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41968152 eV
energy without entropy = -433.45937269 energy(sigma->0) = -433.43291191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1588791E+01 (-0.1586133E+01)
number of electron 184.0000037 magnetization
augmentation part 8.2880254 magnetization
Broyden mixing:
rms(total) = 0.42625E+01 rms(broyden)= 0.42600E+01
rms(prec ) = 0.44227E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -19698.23370879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83389356
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03979023
eigenvalues EBANDS = -2986.86757677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00847207 eV
energy without entropy = -435.04826229 energy(sigma->0) = -435.02173548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599220E+02 (-0.1480156E+02)
number of electron 184.0000036 magnetization
augmentation part 6.3919451 magnetization
Broyden mixing:
rms(total) = 0.20819E+01 rms(broyden)= 0.20812E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20126.98320032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15845840
PAW double counting = 10120.82446462 -9975.33478848
entropy T*S EENTRO = 0.05538275
eigenvalues EBANDS = -2532.34746997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01626987 eV
energy without entropy = -389.07165263 energy(sigma->0) = -389.03473079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456930E+01 (-0.1373398E+01)
number of electron 184.0000036 magnetization
augmentation part 6.1007122 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.2811 1.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20269.51147912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35328150
PAW double counting = 15011.10988079 -14866.34193344
entropy T*S EENTRO = 0.03375127
eigenvalues EBANDS = -2393.81372426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55934014 eV
energy without entropy = -385.59309141 energy(sigma->0) = -385.57059057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1471307E+01 (-0.2439899E+00)
number of electron 184.0000036 magnetization
augmentation part 6.1941521 magnetization
Broyden mixing:
rms(total) = 0.43885E+00 rms(broyden)= 0.43879E+00
rms(prec ) = 0.45786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.2475 1.0661 1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20342.36559459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32239760
PAW double counting = 17196.59988001 -17052.04146639
entropy T*S EENTRO = 0.04072318
eigenvalues EBANDS = -2323.25485605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08803312 eV
energy without entropy = -384.12875630 energy(sigma->0) = -384.10160751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5617088E+00 (-0.8679173E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1699463 magnetization
Broyden mixing:
rms(total) = 0.13769E+00 rms(broyden)= 0.13752E+00
rms(prec ) = 0.15752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
2.2627 1.1616 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20424.22435158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45649693
PAW double counting = 18873.36068394 -18729.10454895
entropy T*S EENTRO = 0.04064791
eigenvalues EBANDS = -2244.66613566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52632428 eV
energy without entropy = -383.56697220 energy(sigma->0) = -383.53987359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5846698E-01 (-0.5491183E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1620009 magnetization
Broyden mixing:
rms(total) = 0.11350E+00 rms(broyden)= 0.11322E+00
rms(prec ) = 0.13021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
2.3138 1.1221 0.9770 0.7628 0.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20443.03033077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95054728
PAW double counting = 18946.22669817 -18801.94025544
entropy T*S EENTRO = 0.04789918
eigenvalues EBANDS = -2226.33329884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46785730 eV
energy without entropy = -383.51575648 energy(sigma->0) = -383.48382369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3581383E-01 (-0.2444848E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1569002 magnetization
Broyden mixing:
rms(total) = 0.90426E-01 rms(broyden)= 0.90200E-01
rms(prec ) = 0.10714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
2.2811 1.2795 0.9556 0.9556 0.5417 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20451.98676663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19319967
PAW double counting = 18995.87092844 -18851.56882988
entropy T*S EENTRO = 0.05095404
eigenvalues EBANDS = -2217.60241223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43204347 eV
energy without entropy = -383.48299751 energy(sigma->0) = -383.44902815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1636654E-01 (-0.1199371E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1578605 magnetization
Broyden mixing:
rms(total) = 0.65209E-01 rms(broyden)= 0.65053E-01
rms(prec ) = 0.80528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.1892 1.6584 1.0530 1.0530 0.6590 0.6590 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20459.84628079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31588505
PAW double counting = 18987.76510977 -18843.43449791
entropy T*S EENTRO = 0.05161346
eigenvalues EBANDS = -2209.87838963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41567693 eV
energy without entropy = -383.46729039 energy(sigma->0) = -383.43288141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1333473E-01 (-0.3314762E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1537355 magnetization
Broyden mixing:
rms(total) = 0.70253E-01 rms(broyden)= 0.70110E-01
rms(prec ) = 0.83139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
2.3218 2.3218 1.1165 1.1165 0.8730 0.4881 0.4587 0.4587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20473.11470231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54100164
PAW double counting = 18978.39273025 -18834.02146220
entropy T*S EENTRO = 0.05220599
eigenvalues EBANDS = -2196.86299870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40234220 eV
energy without entropy = -383.45454820 energy(sigma->0) = -383.41974420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1027525E-01 (-0.1231776E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1529794 magnetization
Broyden mixing:
rms(total) = 0.90400E-01 rms(broyden)= 0.90149E-01
rms(prec ) = 0.10188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
2.3794 2.3794 1.1230 1.1230 0.8832 0.5494 0.5494 0.3559 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20491.88383041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83717501
PAW double counting = 18965.70860017 -18821.28721173
entropy T*S EENTRO = 0.05349560
eigenvalues EBANDS = -2178.43117872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39206695 eV
energy without entropy = -383.44556255 energy(sigma->0) = -383.40989882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3120289E-02 (-0.1546142E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1557432 magnetization
Broyden mixing:
rms(total) = 0.84858E-01 rms(broyden)= 0.84466E-01
rms(prec ) = 0.94881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
2.5315 2.5315 1.0981 1.0981 0.8528 0.8528 0.5339 0.5339 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20495.52744293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88281508
PAW double counting = 18961.07347271 -18816.64481539
entropy T*S EENTRO = 0.05509450
eigenvalues EBANDS = -2174.83895376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38894666 eV
energy without entropy = -383.44404117 energy(sigma->0) = -383.40731150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3914056E-02 (-0.1757307E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1517811 magnetization
Broyden mixing:
rms(total) = 0.33142E-01 rms(broyden)= 0.32891E-01
rms(prec ) = 0.39657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
2.9288 2.5997 1.0880 1.0880 1.0453 0.7230 0.5500 0.5500 0.5589 0.3324
0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20504.72797555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01197416
PAW double counting = 18945.92649808 -18801.48748492
entropy T*S EENTRO = 0.05002415
eigenvalues EBANDS = -2165.76895166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38503261 eV
energy without entropy = -383.43505676 energy(sigma->0) = -383.40170733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2259059E-02 (-0.6234023E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1494642 magnetization
Broyden mixing:
rms(total) = 0.16797E-01 rms(broyden)= 0.16691E-01
rms(prec ) = 0.22711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
3.2719 2.5121 1.1528 1.1528 0.9916 0.8010 0.7079 0.7079 0.5423 0.5423
0.3268 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20512.92526546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12256501
PAW double counting = 18935.64816792 -18791.19790815
entropy T*S EENTRO = 0.04890340
eigenvalues EBANDS = -2157.69463751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38729167 eV
energy without entropy = -383.43619507 energy(sigma->0) = -383.40359280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7798457E-02 (-0.3355315E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1488722 magnetization
Broyden mixing:
rms(total) = 0.20450E-01 rms(broyden)= 0.20413E-01
rms(prec ) = 0.24899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
3.6865 2.4888 1.3513 1.3513 1.0240 1.0240 1.0231 0.5898 0.5898 0.5741
0.5741 0.3297 0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20519.23682279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17416235
PAW double counting = 18925.01066424 -18780.55590141
entropy T*S EENTRO = 0.04884162
eigenvalues EBANDS = -2151.44691726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39509012 eV
energy without entropy = -383.44393175 energy(sigma->0) = -383.41137066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1186470E-01 (-0.2545851E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1493895 magnetization
Broyden mixing:
rms(total) = 0.14685E-01 rms(broyden)= 0.14580E-01
rms(prec ) = 0.17338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
4.5838 2.4913 2.3362 1.2400 1.0472 1.0472 0.8758 0.8758 0.5969 0.5969
0.5743 0.5743 0.3300 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20527.32474369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21999705
PAW double counting = 18910.96492037 -18766.50514800
entropy T*S EENTRO = 0.04936311
eigenvalues EBANDS = -2143.42222680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40695482 eV
energy without entropy = -383.45631794 energy(sigma->0) = -383.42340920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8909536E-02 (-0.1981155E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1494381 magnetization
Broyden mixing:
rms(total) = 0.15012E-01 rms(broyden)= 0.15001E-01
rms(prec ) = 0.16804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
5.2021 2.5140 2.5140 0.9952 0.9952 1.1743 1.0596 1.0596 0.7937 0.5908
0.5908 0.5563 0.5563 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20532.80474926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24780562
PAW double counting = 18905.57983604 -18761.12000294
entropy T*S EENTRO = 0.04933545
eigenvalues EBANDS = -2137.97897240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41586436 eV
energy without entropy = -383.46519981 energy(sigma->0) = -383.43230951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4921864E-02 (-0.8793189E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1491539 magnetization
Broyden mixing:
rms(total) = 0.95064E-02 rms(broyden)= 0.94960E-02
rms(prec ) = 0.10705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
5.3843 2.5456 2.5456 1.1532 1.1532 1.0968 1.0231 1.0231 0.8043 0.8043
0.5914 0.5914 0.5607 0.5607 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20534.52634387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25130348
PAW double counting = 18906.77637119 -18762.31710862
entropy T*S EENTRO = 0.04909801
eigenvalues EBANDS = -2136.26498954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42078622 eV
energy without entropy = -383.46988424 energy(sigma->0) = -383.43715223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4008578E-02 (-0.2648765E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1488113 magnetization
Broyden mixing:
rms(total) = 0.30752E-02 rms(broyden)= 0.30151E-02
rms(prec ) = 0.39209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
6.2566 2.8172 2.3655 1.3814 1.3013 1.3013 1.0445 1.0445 0.8916 0.8916
0.8264 0.5922 0.5922 0.5598 0.5598 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20535.36633685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25071716
PAW double counting = 18911.06057308 -18766.60116784
entropy T*S EENTRO = 0.04901491
eigenvalues EBANDS = -2135.42847839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42479480 eV
energy without entropy = -383.47380972 energy(sigma->0) = -383.44113311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5663676E-02 (-0.3216663E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1486761 magnetization
Broyden mixing:
rms(total) = 0.53679E-02 rms(broyden)= 0.53521E-02
rms(prec ) = 0.60287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
6.8438 3.0936 2.1772 2.1772 1.1108 1.1108 1.1606 1.1606 0.8776 0.8776
0.8905 0.8905 0.5905 0.5905 0.5589 0.5589 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20536.52378588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24390930
PAW double counting = 18913.88544671 -18769.42451503
entropy T*S EENTRO = 0.04898495
eigenvalues EBANDS = -2134.27138164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43045848 eV
energy without entropy = -383.47944342 energy(sigma->0) = -383.44678679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3077106E-02 (-0.1468161E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1487862 magnetization
Broyden mixing:
rms(total) = 0.14006E-02 rms(broyden)= 0.13723E-02
rms(prec ) = 0.17849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
7.5057 3.5354 2.3294 2.3294 1.1546 1.1546 1.1844 1.1844 1.0303 1.0303
0.8983 0.8983 0.8744 0.5902 0.5902 0.5586 0.5586 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20536.94652848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23904568
PAW double counting = 18915.79652827 -18771.33529238
entropy T*S EENTRO = 0.04908184
eigenvalues EBANDS = -2133.84725363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43353558 eV
energy without entropy = -383.48261742 energy(sigma->0) = -383.44989620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2419816E-02 (-0.1383533E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1486983 magnetization
Broyden mixing:
rms(total) = 0.11482E-02 rms(broyden)= 0.11449E-02
rms(prec ) = 0.13587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
7.5756 3.9884 2.3856 2.3856 1.6185 1.0810 1.0810 1.1352 1.1352 0.9383
0.9383 0.9123 0.8775 0.8775 0.5901 0.5901 0.5585 0.5585 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20537.17907049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23482210
PAW double counting = 18917.16527973 -18772.70424554
entropy T*S EENTRO = 0.04903885
eigenvalues EBANDS = -2133.61266317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43595540 eV
energy without entropy = -383.48499425 energy(sigma->0) = -383.45230168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8425915E-03 (-0.2989422E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1486504 magnetization
Broyden mixing:
rms(total) = 0.74726E-03 rms(broyden)= 0.74682E-03
rms(prec ) = 0.90191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
8.0517 4.4832 2.5213 2.5213 1.4570 1.4570 1.1931 1.1931 1.0409 1.0409
1.1099 0.8953 0.8953 0.8933 0.8933 0.5901 0.5901 0.5586 0.5586 0.3298
0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20537.23252063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23335456
PAW double counting = 18917.07905365 -18772.61809379
entropy T*S EENTRO = 0.04902635
eigenvalues EBANDS = -2133.55850125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43679799 eV
energy without entropy = -383.48582434 energy(sigma->0) = -383.45314011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5952623E-03 (-0.2335204E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1486573 magnetization
Broyden mixing:
rms(total) = 0.42380E-03 rms(broyden)= 0.42269E-03
rms(prec ) = 0.52028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
8.3120 5.0626 2.6314 2.6314 1.7696 1.7696 1.0571 1.0571 1.1379 1.0952
1.0952 0.9228 0.9228 0.9132 0.9132 0.8690 0.5901 0.5901 0.5586 0.5586
0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20537.28599286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23217592
PAW double counting = 18916.53555850 -18772.07456390
entropy T*S EENTRO = 0.04903313
eigenvalues EBANDS = -2133.50448717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43739325 eV
energy without entropy = -383.48642638 energy(sigma->0) = -383.45373763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2566462E-03 (-0.6627788E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1486564 magnetization
Broyden mixing:
rms(total) = 0.26452E-03 rms(broyden)= 0.26302E-03
rms(prec ) = 0.32004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
8.5100 5.4827 2.9924 2.5694 1.8258 1.5498 1.2939 1.2939 1.0767 1.0767
1.1408 1.1408 0.9019 0.9019 0.9312 0.9312 0.8932 0.5901 0.5901 0.5586
0.5586 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20537.31676229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23228347
PAW double counting = 18916.21634452 -18771.75540638
entropy T*S EENTRO = 0.04904284
eigenvalues EBANDS = -2133.47403518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43764990 eV
energy without entropy = -383.48669274 energy(sigma->0) = -383.45399751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1395973E-03 (-0.5313687E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1486592 magnetization
Broyden mixing:
rms(total) = 0.24149E-03 rms(broyden)= 0.24102E-03
rms(prec ) = 0.28050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
8.5696 5.7425 3.2288 2.4611 1.9820 1.9820 1.3312 1.3312 1.0792 1.0792
1.1025 1.1025 0.9143 0.9143 1.0538 0.9187 0.9187 0.8627 0.5901 0.5901
0.3298 0.3298 0.5586 0.5586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20537.32764250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23216618
PAW double counting = 18915.94854925 -18771.48763969
entropy T*S EENTRO = 0.04903936
eigenvalues EBANDS = -2133.46314522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43778950 eV
energy without entropy = -383.48682885 energy(sigma->0) = -383.45413595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6238417E-04 (-0.2524853E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1486522 magnetization
Broyden mixing:
rms(total) = 0.18246E-03 rms(broyden)= 0.18158E-03
rms(prec ) = 0.20112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6879
8.5959 6.1517 3.6684 2.6726 2.4423 1.6399 1.3567 1.3567 1.0933 1.0933
1.2099 1.2099 1.1233 1.1233 0.9092 0.9092 0.9164 0.9164 0.8511 0.3298
0.3298 0.5901 0.5901 0.5586 0.5586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20537.34037380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23230599
PAW double counting = 18915.98465969 -18771.52377909
entropy T*S EENTRO = 0.04903384
eigenvalues EBANDS = -2133.45058163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43785188 eV
energy without entropy = -383.48688572 energy(sigma->0) = -383.45419649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3133916E-04 (-0.1400419E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1486524 magnetization
Broyden mixing:
rms(total) = 0.96256E-04 rms(broyden)= 0.96209E-04
rms(prec ) = 0.10653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
8.6994 6.4383 4.1090 2.7327 2.4163 1.7432 1.7432 1.3967 1.3967 1.2680
1.0844 1.0844 1.0787 1.0787 0.9102 0.9102 0.3298 0.3298 0.5901 0.5901
0.5586 0.5586 0.9018 0.9018 0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20537.35145525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23234574
PAW double counting = 18915.87907792 -18771.41821434
entropy T*S EENTRO = 0.04903764
eigenvalues EBANDS = -2133.43955806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43788322 eV
energy without entropy = -383.48692086 energy(sigma->0) = -383.45422910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1441394E-04 (-0.1060331E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1486568 magnetization
Broyden mixing:
rms(total) = 0.11763E-03 rms(broyden)= 0.11748E-03
rms(prec ) = 0.12664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
8.7073 6.6147 4.2064 2.7045 2.5217 1.8534 1.8534 1.1956 1.1956 1.0826
1.0826 0.3298 0.3298 1.0925 1.0925 0.9775 0.9775 0.9234 0.9234 0.5901
0.5901 0.5586 0.5586 1.0412 0.8791 0.8791 0.8211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20537.35533173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23230637
PAW double counting = 18915.88376119 -18771.42286363
entropy T*S EENTRO = 0.04903707
eigenvalues EBANDS = -2133.43569004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43789763 eV
energy without entropy = -383.48693471 energy(sigma->0) = -383.45424333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1618066E-05 (-0.2904547E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1486568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14180.36917753
-Hartree energ DENC = -20537.35513810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23232597
PAW double counting = 18915.94900868 -18771.48811533
entropy T*S EENTRO = 0.04903621
eigenvalues EBANDS = -2133.43589981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43789925 eV
energy without entropy = -383.48693546 energy(sigma->0) = -383.45424465
--------------------------------------------------------------------------------------------------------
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 -57.5450 2 -57.3817 3 -57.9495 4 -57.6482 5 -57.5721
6 -58.0488 7 -93.0220 8 -93.4893 9 -93.0634 10 -92.7833
11 -92.7750 12 -93.1724 13 -93.5893 14 -93.1252 15 -92.8658
16 -92.8922 17 -79.3316 18 -79.7092 19 -80.4127 20 -80.2130
21 -79.5619 22 -79.7620 23 -80.5073 24 -80.2962 25 -71.9934
26 -72.2285 27 -72.2382 28 -71.9593 29 -72.2169 30 -72.3353
31 -41.6793 32 -41.5762 33 -43.3811 34 -41.1803 35 -41.1346
36 -41.2503 37 -41.7578 38 -41.7833 39 -41.7110 40 -44.7373
41 -44.6527 42 -39.7722 43 -39.7529 44 -39.7093 45 -39.7620
46 -39.6939 47 -39.7845 48 -42.9090 49 -42.9170 50 -42.8943
51 -42.9669 52 -41.7789 53 -41.6967 54 -43.6132 55 -41.4192
56 -41.3464 57 -41.4391 58 -41.8362 59 -41.8655 60 -41.8056
61 -44.8277 62 -44.7448 63 -39.9685 64 -39.7711 65 -39.8839
66 -39.8969 67 -39.8242 68 -39.9557 69 -43.0928 70 -43.1182
71 -42.9899 72 -42.9926
E-fermi : -5.2056 XC(G=0): -1.0349 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0671 2.00000
2 -24.9847 2.00000
3 -24.5187 2.00000
4 -24.4238 2.00000
5 -24.1638 2.00000
6 -24.0420 2.00000
7 -23.6408 2.00000
8 -23.5084 2.00000
9 -20.5382 2.00000
10 -20.5246 2.00000
11 -20.3484 2.00000
12 -20.3285 2.00000
13 -19.5876 2.00000
14 -19.5638 2.00000
15 -17.3115 2.00000
16 -17.2042 2.00000
17 -16.8267 2.00000
18 -16.6737 2.00000
19 -16.4149 2.00000
20 -16.2439 2.00000
21 -13.7114 2.00000
22 -13.5729 2.00000
23 -13.3682 2.00000
24 -13.2278 2.00000
25 -12.8201 2.00000
26 -12.7912 2.00000
27 -12.5602 2.00000
28 -12.4826 2.00000
29 -12.3104 2.00000
30 -12.1250 2.00000
31 -11.7320 2.00000
32 -11.6152 2.00000
33 -11.5184 2.00000
34 -11.3971 2.00000
35 -11.3226 2.00000
36 -11.2757 2.00000
37 -10.5499 2.00000
38 -10.5285 2.00000
39 -10.2627 2.00000
40 -10.1606 2.00000
41 -10.0211 2.00000
42 -9.9037 2.00000
43 -9.8632 2.00000
44 -9.7660 2.00000
45 -9.6820 2.00000
46 -9.6357 2.00000
47 -9.5314 2.00000
48 -9.5048 2.00000
49 -9.4525 2.00000
50 -9.3655 2.00000
51 -9.3020 2.00000
52 -9.1680 2.00000
53 -9.1265 2.00000
54 -9.0788 2.00000
55 -9.0634 2.00000
56 -8.9312 2.00000
57 -8.8019 2.00000
58 -8.7034 2.00000
59 -8.6281 2.00000
60 -8.6064 2.00000
61 -8.4937 2.00000
62 -8.4520 2.00000
63 -8.2458 2.00000
64 -8.1909 2.00000
65 -8.1052 2.00000
66 -8.0513 2.00000
67 -7.9411 2.00000
68 -7.8972 2.00000
69 -7.8616 2.00000
70 -7.7735 2.00000
71 -7.6087 2.00000
72 -7.4675 2.00000
73 -7.4653 2.00000
74 -7.3323 2.00000
75 -7.2465 2.00000
76 -7.1387 2.00000
77 -7.0759 2.00000
78 -6.9937 2.00000
79 -6.8841 2.00000
80 -6.8386 2.00000
81 -6.8006 2.00000
82 -6.7184 2.00000
83 -6.7045 2.00000
84 -6.5433 2.00000
85 -6.1126 2.00000
86 -6.0478 2.00000
87 -5.9299 2.00000
88 -5.8881 2.00002
89 -5.4176 2.06057
90 -5.3905 2.03087
91 -5.3702 1.99152
92 -5.3448 1.91702
93 -0.8416 -0.00000
94 -0.7484 -0.00000
95 -0.3926 -0.00000
96 -0.3392 -0.00000
97 -0.2073 -0.00000
98 -0.1175 -0.00000
99 -0.0446 -0.00000
100 -0.0244 -0.00000
101 0.1539 0.00000
102 0.2421 0.00000
103 0.2784 0.00000
104 0.3355 0.00000
105 0.3773 0.00000
106 0.3981 0.00000
107 0.5052 0.00000
108 0.5229 0.00000
109 0.5459 0.00000
110 0.6110 0.00000
111 0.6280 0.00000
112 0.6545 0.00000
113 0.6736 0.00000
114 0.7050 0.00000
115 0.7522 0.00000
116 0.7683 0.00000
117 0.7993 0.00000
118 0.8137 0.00000
119 0.8325 0.00000
120 0.8474 0.00000
121 0.8994 0.00000
122 0.9218 0.00000
123 0.9280 0.00000
124 1.0423 0.00000
125 1.0552 0.00000
126 1.0816 0.00000
127 1.0868 0.00000
128 1.1161 0.00000
129 1.1652 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.259 -3.077 0.102 0.201 -0.042 0.015 0.031 -0.007
-3.077 1.332 -0.077 -0.159 0.039 -0.008 -0.017 0.004
0.102 -0.077 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.201 -0.159 -0.001 1.588 0.001 -0.003 0.131 -0.002
-0.042 0.039 -0.005 0.001 1.601 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 5001.95823 3844.15458 5334.24372 622.85436 -451.84930 1338.82317
Hartree 6991.59066 5968.76264 7577.00948 530.67499 -380.50390 1305.18469
E(xc) -723.86661 -724.11398 -723.96326 0.26087 -0.26832 -0.05711
Local -13984.95096-11800.56626-14879.71435 -1147.58184 811.09533 -2647.80596
n-local -65.75045 -62.98145 -64.47874 -0.41872 -0.67242 -2.87428
augment 10.97678 10.15993 10.07201 -0.27014 1.47728 0.05901
Kinetic 2746.71831 2741.54414 2722.50567 -5.70385 20.43811 6.01291
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5612868 -10.2776696 -11.5627197 -0.1843280 -0.2832372 -0.6575695
in kB -1.8801171 -1.8296277 -2.0583919 -0.0328140 -0.0504218 -0.1170603
external PRESSURE = -1.9227123 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
-----------------------------------------------------------------------------------------------
0.957E+02 -.314E+02 -.107E+03 -.945E+02 0.300E+02 0.103E+03 -.113E+01 0.140E+01 0.329E+01 -.930E-04 -.250E-04 0.671E-04
0.556E+02 0.183E+03 0.257E+02 -.553E+02 -.180E+03 -.254E+02 -.269E+00 -.308E+01 -.308E+00 -.359E-04 -.855E-04 -.328E-05
0.152E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.249E+02 -.169E+01 -.256E+01 -.240E+00 -.436E-04 0.259E-04 0.121E-04
-.129E+03 -.293E+02 -.104E+03 0.126E+03 0.295E+02 0.101E+03 0.257E+01 -.117E+00 0.258E+01 0.834E-04 -.820E-04 0.134E-04
0.788E+02 -.572E+02 -.950E+02 -.759E+02 0.568E+02 0.939E+02 -.302E+01 0.533E+00 0.974E+00 0.310E-03 -.758E-04 0.231E-03
0.543E+02 -.148E+03 -.619E+02 -.521E+02 0.147E+03 0.606E+02 -.223E+01 0.168E+01 0.126E+01 0.811E-04 -.598E-04 0.100E-03
0.815E+02 0.539E+02 -.196E+01 -.837E+02 -.558E+02 0.464E+00 0.203E+01 0.179E+01 0.134E+01 -.854E-04 -.602E-04 -.465E-04
0.115E+03 0.233E+02 -.204E+02 -.115E+03 -.261E+02 0.222E+02 0.837E-01 0.281E+01 -.174E+01 -.443E-04 -.508E-04 0.666E-04
-.240E+02 -.160E+03 0.245E+02 0.258E+02 0.162E+03 -.259E+02 -.198E+01 -.248E+01 0.136E+01 -.347E-03 -.316E-04 0.129E-03
-.541E+02 0.974E+02 0.762E+02 0.557E+02 -.981E+02 -.770E+02 -.159E+01 0.735E+00 0.690E+00 -.260E-03 -.698E-03 -.569E-04
0.136E+02 0.162E+03 -.762E+02 -.138E+02 -.164E+03 0.775E+02 0.257E+00 0.206E+01 -.126E+01 -.240E-03 -.858E-04 0.330E-03
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-.382E+02 -.889E+02 -.553E+02 0.363E+02 0.884E+02 0.579E+02 0.191E+01 0.464E+00 -.261E+01 0.377E-04 -.121E-03 0.118E-04
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0.543E+02 0.953E+02 0.842E+02 -.561E+02 -.962E+02 -.864E+02 0.172E+01 0.120E+01 0.257E+01 0.364E-03 -.919E-04 0.221E-03
0.779E+02 0.110E+03 -.105E+03 -.793E+02 -.110E+03 0.106E+03 0.217E+01 0.681E+00 0.590E-02 0.538E-03 -.597E-05 0.105E-03
-.877E+02 -.572E+02 0.263E+03 0.123E+03 0.524E+02 -.275E+03 -.352E+02 0.483E+01 0.112E+02 -.345E-04 -.118E-03 -.933E-04
0.697E+02 -.577E+02 -.102E+03 -.760E+02 0.551E+02 0.119E+03 0.654E+01 0.266E+01 -.173E+02 -.234E-03 -.991E-04 0.903E-04
0.622E+02 -.113E+03 0.243E+03 -.282E+02 0.104E+03 -.241E+03 -.340E+02 0.871E+01 -.143E+01 -.133E-03 -.147E-03 0.890E-05
0.231E+03 -.229E+03 -.543E+02 -.215E+03 0.262E+03 0.467E+02 -.161E+02 -.333E+02 0.764E+01 -.256E-04 -.220E-03 0.125E-03
-.201E+02 0.208E+02 0.289E+03 0.285E+01 -.490E+02 -.306E+03 0.172E+02 0.282E+02 0.178E+02 0.336E-03 -.269E-03 -.102E-03
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-.306E+03 -.173E+03 -.283E+02 0.333E+03 0.159E+03 0.484E+01 -.265E+02 0.137E+02 0.234E+02 -.144E-03 -.165E-03 0.436E-04
-.992E+01 0.493E+02 -.900E+01 0.987E+01 -.507E+02 0.972E+01 0.347E-01 0.147E+01 -.746E+00 -.693E-03 -.376E-03 0.314E-03
0.947E+02 0.423E+02 -.202E+03 -.936E+02 -.579E+02 0.206E+03 -.109E+01 0.157E+02 -.355E+01 -.161E-03 -.125E-03 0.281E-03
0.250E+00 -.123E+03 0.706E+02 -.148E+02 0.124E+03 -.767E+02 0.147E+02 -.843E+00 0.607E+01 0.704E-03 -.155E-03 0.265E-03
-.369E+02 0.127E+03 0.150E+01 0.362E+02 -.128E+03 -.192E+01 0.514E+00 0.632E+00 -.183E+00 0.324E-03 -.245E-03 0.298E-03
-.641E+02 0.785E+02 -.206E+03 0.503E+02 -.840E+02 0.210E+03 0.123E+02 0.500E+01 -.492E+01 -.161E-03 -.183E-03 -.145E-03
-.709E+02 0.183E+03 0.100E+03 0.574E+02 -.184E+03 -.106E+03 0.140E+02 0.128E+01 0.606E+01 0.400E-04 0.204E-03 0.211E-03
0.435E+02 0.275E+02 -.721E+02 -.451E+02 -.302E+02 0.763E+02 0.164E+01 0.268E+01 -.423E+01 -.237E-04 0.256E-05 0.263E-04
0.826E+01 -.740E+02 -.424E+02 -.713E+01 0.788E+02 0.441E+02 -.115E+01 -.485E+01 -.175E+01 -.254E-04 -.136E-04 0.243E-04
0.439E+02 -.492E+02 0.765E+02 -.499E+02 0.528E+02 -.803E+02 0.604E+01 -.363E+01 0.385E+01 0.350E-04 -.354E-04 0.145E-05
0.262E+02 0.632E+02 -.495E+02 -.269E+02 -.656E+02 0.544E+02 0.732E+00 0.232E+01 -.480E+01 -.188E-05 -.149E-04 -.290E-05
-.366E+02 0.602E+02 0.335E+02 0.413E+02 -.621E+02 -.354E+02 -.464E+01 0.190E+01 0.196E+01 -.186E-04 -.281E-04 -.742E-06
0.491E+02 0.581E+02 0.412E+02 -.530E+02 -.598E+02 -.445E+02 0.387E+01 0.168E+01 0.330E+01 0.955E-05 -.171E-04 0.122E-05
0.714E+02 0.139E+02 0.470E+02 -.753E+02 -.133E+02 -.507E+02 0.388E+01 -.585E+00 0.368E+01 -.264E-04 0.574E-05 -.190E-04
0.564E+02 0.402E+02 -.475E+02 -.587E+02 -.420E+02 0.520E+02 0.229E+01 0.176E+01 -.450E+01 -.241E-04 -.371E-07 0.394E-04
0.288E+01 0.679E+02 0.275E+02 0.331E+00 -.718E+02 -.293E+02 -.322E+01 0.396E+01 0.173E+01 0.642E-05 -.153E-04 -.109E-04
0.645E+02 -.604E+02 0.927E+02 -.691E+02 0.645E+02 -.983E+02 0.463E+01 -.402E+01 0.561E+01 -.319E-04 -.246E-05 -.376E-04
0.113E+03 0.767E+00 -.440E+02 -.120E+03 -.267E+01 0.472E+02 0.737E+01 0.191E+01 -.326E+01 -.335E-04 -.278E-04 0.401E-04
-.123E+02 -.349E+02 0.485E+02 0.134E+02 0.358E+02 -.514E+02 -.104E+01 -.896E+00 0.288E+01 -.910E-04 0.813E-05 -.556E-04
0.793E+01 -.625E+02 -.274E+02 -.801E+01 0.650E+02 0.293E+02 0.757E-01 -.244E+01 -.190E+01 -.768E-04 0.129E-04 0.537E-04
-.144E+02 0.407E+02 -.852E+01 0.160E+02 -.428E+02 0.102E+02 -.152E+01 0.211E+01 -.161E+01 0.623E-04 -.175E-03 0.705E-04
-.731E+01 0.235E+02 0.559E+02 0.740E+01 -.243E+02 -.589E+02 -.128E+00 0.768E+00 0.298E+01 -.901E-05 -.129E-03 -.136E-03
0.255E+02 0.598E+02 -.155E+01 -.274E+02 -.618E+02 0.313E+00 0.193E+01 0.205E+01 0.125E+01 -.183E-04 -.234E-04 0.439E-04
-.172E+02 0.437E+02 -.313E+02 0.197E+02 -.452E+02 0.325E+02 -.245E+01 0.146E+01 -.122E+01 -.405E-04 -.393E-04 0.609E-04
0.856E+02 -.192E+02 -.256E+02 -.922E+02 0.214E+02 0.245E+02 0.670E+01 -.225E+01 0.117E+01 0.485E-04 -.299E-04 0.493E-04
-.184E+02 -.440E+02 -.780E+02 0.216E+02 0.482E+02 0.826E+02 -.331E+01 -.427E+01 -.466E+01 -.564E-04 -.520E-04 -.103E-04
-.454E+02 -.368E+02 0.660E+02 0.506E+02 0.388E+02 -.706E+02 -.515E+01 -.200E+01 0.460E+01 0.298E-03 0.101E-03 -.228E-03
-.867E+00 -.553E+02 -.597E+02 0.181E+01 0.587E+02 0.662E+02 -.947E+00 -.326E+01 -.637E+01 0.806E-04 0.160E-03 0.326E-03
-.202E+02 -.103E+02 -.857E+02 0.197E+02 0.104E+02 0.909E+02 0.595E+00 -.812E-01 -.523E+01 0.898E-05 -.155E-04 0.220E-04
-.938E+02 0.159E+02 -.753E+01 0.988E+02 -.176E+02 0.668E+01 -.494E+01 0.177E+01 0.854E+00 -.261E-05 -.241E-04 -.369E-05
-.376E+02 -.617E+02 0.759E+02 0.408E+02 0.685E+02 -.790E+02 -.319E+01 -.677E+01 0.305E+01 -.604E-05 -.128E-03 0.133E-04
0.146E+02 -.521E+01 -.817E+02 -.146E+02 0.431E+01 0.871E+02 0.806E-01 0.868E+00 -.535E+01 0.458E-04 -.261E-04 0.501E-04
0.422E+02 0.263E+02 0.493E+01 -.454E+02 -.301E+02 -.722E+01 0.311E+01 0.380E+01 0.232E+01 0.138E-03 -.265E-04 0.101E-03
0.416E+02 -.641E+02 -.925E+01 -.438E+02 0.686E+02 0.836E+01 0.223E+01 -.468E+01 0.917E+00 0.690E-04 0.636E-05 0.637E-04
0.114E+02 -.817E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.192E+00 -.493E+01 0.213E+01 0.132E-04 0.125E-05 0.131E-04
0.433E+01 -.354E+02 -.733E+02 -.408E+01 0.360E+02 0.786E+02 -.227E+00 -.565E+00 -.531E+01 0.142E-04 -.803E-05 0.708E-04
0.621E+02 -.146E+02 -.469E+00 -.668E+02 0.123E+02 -.611E+00 0.474E+01 0.231E+01 0.107E+01 0.121E-05 -.166E-04 0.209E-04
-.331E+02 -.892E+02 0.870E+02 0.349E+02 0.955E+02 -.921E+02 -.181E+01 -.632E+01 0.507E+01 0.210E-04 -.170E-04 -.362E-04
-.365E+02 -.902E+02 -.714E+02 0.368E+02 0.962E+02 0.772E+02 -.294E+00 -.604E+01 -.572E+01 -.103E-04 0.104E-04 0.568E-04
-.462E+02 0.150E+02 0.513E+02 0.469E+02 -.152E+02 -.545E+02 -.731E+00 0.151E+00 0.302E+01 -.314E-05 -.551E-04 0.509E-04
-.710E+02 0.257E+02 -.192E+02 0.733E+02 -.265E+02 0.208E+02 -.240E+01 0.818E+00 -.171E+01 -.694E-04 -.458E-04 0.482E-05
0.374E+02 0.433E+02 -.458E+00 -.400E+02 -.446E+02 0.146E+01 0.263E+01 0.131E+01 -.998E+00 0.101E-03 -.542E-05 0.155E-04
0.707E+01 0.850E+00 0.520E+02 -.763E+01 0.103E+01 -.545E+02 0.555E+00 -.183E+01 0.249E+01 0.820E-04 -.675E-04 0.573E-04
0.373E+02 -.274E+01 -.282E+02 -.397E+02 0.477E+01 0.285E+02 0.231E+01 -.204E+01 -.294E+00 0.145E-03 -.743E-04 0.414E-04
0.180E+02 0.571E+02 -.254E+02 -.191E+02 -.601E+02 0.259E+02 0.105E+01 0.292E+01 -.472E+00 0.103E-03 0.720E-04 -.214E-04
-.259E+02 -.593E+02 -.551E+02 0.272E+02 0.671E+02 0.570E+02 -.112E+01 -.729E+01 -.172E+01 -.362E-04 -.244E-03 -.797E-04
-.756E+02 0.589E+02 -.451E+02 0.821E+02 -.638E+02 0.469E+02 -.589E+01 0.453E+01 -.157E+01 -.183E-03 0.123E-03 -.100E-03
-.699E+02 0.118E+02 0.643E+02 0.748E+02 -.104E+02 -.688E+02 -.506E+01 -.148E+01 0.466E+01 -.544E-04 0.214E-04 0.998E-04
-.348E+02 0.831E+02 -.319E+02 0.366E+02 -.881E+02 0.358E+02 -.192E+01 0.530E+01 -.411E+01 -.212E-04 0.127E-03 -.175E-04
-----------------------------------------------------------------------------------------------
0.404E+02 -.600E+02 -.356E+02 0.426E-12 -.682E-12 -.426E-13 -.404E+02 0.600E+02 0.356E+02 0.819E-03 -.531E-02 0.315E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23931 10.56379 4.70877 0.064572 0.008454 -0.019310
7.78665 7.95316 3.98893 0.056114 -0.011332 0.025304
3.88521 9.14238 3.22958 0.029025 -0.005744 0.011894
19.59341 12.76234 7.47531 -0.014539 0.094538 0.006852
16.71430 11.59712 7.54479 -0.119633 0.150735 -0.126125
18.07681 15.49885 7.46997 -0.024927 -0.005452 -0.009995
7.85596 9.81689 4.08542 -0.195553 -0.077654 -0.149408
4.83983 10.73172 3.49642 -0.011883 0.007868 0.022721
10.60071 10.81241 5.23221 -0.187216 -0.014212 0.000763
13.25275 9.50733 5.21312 0.042635 -0.009752 -0.039473
11.02706 8.46730 7.09354 0.002559 -0.137447 0.021240
18.40629 11.48913 6.77243 0.103091 -0.211305 0.143653
19.51081 14.49449 6.80000 0.025067 -0.032758 0.011899
19.29938 8.42582 6.70682 0.128798 0.135059 0.280797
17.34964 6.39347 5.64231 -0.092355 0.346697 0.401939
17.17554 7.30028 8.54923 0.699026 0.375951 1.037166
8.21872 10.44666 2.60030 0.029765 0.033929 -0.011042
9.05279 10.23101 5.13641 0.262352 0.103704 0.143107
5.57064 11.25359 2.08246 -0.012939 0.011082 -0.007041
3.78382 11.95251 3.91804 -0.041153 -0.004854 -0.001860
18.28357 11.65451 5.13215 -0.019735 -0.038214 -0.025622
19.00816 9.99055 7.12739 -0.051034 0.068121 -0.082433
19.40616 14.26541 5.14272 -0.043347 0.015962 0.008789
20.93344 15.32925 7.04024 0.003955 0.007380 -0.009111
11.63556 9.55141 5.85531 -0.019815 -0.000590 -0.023872
10.14716 9.21312 8.37607 -0.010352 0.106100 0.053036
13.87642 11.11600 5.27299 0.075424 0.029728 -0.032510
17.94072 7.38961 6.99140 -0.113444 -0.276514 -0.606415
18.27439 7.69850 9.88197 -1.486581 -0.493382 -1.066671
18.37594 5.14501 5.07665 0.523066 -0.420909 -0.079075
5.88994 9.99643 5.58729 -0.005967 -0.007834 0.030478
6.47793 11.58208 5.06543 -0.012898 -0.006170 0.001025
7.46609 10.88544 2.15062 0.003026 -0.036996 0.022615
7.62883 7.48766 4.97327 -0.006903 0.011530 0.004875
8.73762 7.56941 3.58721 -0.018751 -0.004584 0.001743
6.98425 7.61982 3.31486 -0.024020 -0.014572 -0.017702
3.09258 9.27306 2.47825 -0.023354 -0.000315 -0.021494
3.41475 8.79377 4.16260 -0.002902 0.001497 -0.002629
4.55085 8.33938 2.87771 -0.008160 0.008879 0.000428
5.00968 11.71653 1.44031 0.001339 0.007628 -0.011703
2.92786 11.69931 4.29686 0.022383 0.007610 -0.012844
11.09406 11.21967 3.89241 0.018656 0.017330 -0.066052
10.55913 11.98596 6.15328 -0.009292 -0.018292 0.003467
13.98995 8.47694 6.00675 0.024046 -0.028812 0.018907
13.31717 9.13815 3.76713 -0.035773 -0.021066 -0.004591
10.08528 7.48036 6.48656 0.017565 0.022673 0.012305
12.21385 7.77664 7.67915 -0.038723 0.037265 -0.014014
9.19979 9.54563 8.20360 0.023786 -0.030976 -0.005601
10.62167 9.83504 9.03013 -0.018705 -0.053012 -0.044013
14.61473 11.39117 4.62780 -0.005875 -0.012939 -0.047425
14.02045 11.56516 6.17290 -0.006268 0.049262 0.092010
19.46088 12.78850 8.57065 0.035406 0.014057 -0.000287
20.61763 12.39900 7.28832 0.045305 -0.023256 0.002971
18.67781 12.48099 4.78624 0.017807 0.058702 -0.014905
16.70947 11.42509 8.62878 0.055577 -0.021578 0.054761
16.08514 10.82877 7.07299 -0.097469 -0.016600 0.033972
16.25370 12.58268 7.34971 0.030198 -0.115293 0.028044
18.04939 16.50769 7.03028 0.005885 0.007289 -0.006704
18.13884 15.61101 8.56453 0.019644 -0.004602 -0.016002
17.11213 15.01646 7.24803 0.028470 -0.004090 -0.009557
19.61848 15.01924 4.56968 0.004808 -0.002412 0.006010
20.93869 16.02656 7.71236 0.003422 0.027163 0.024028
19.63961 8.32568 5.26066 0.004912 -0.030588 -0.099851
20.47751 8.01953 7.53549 -0.053149 -0.005873 -0.075909
16.09236 5.76940 6.14870 0.013664 0.008704 0.003730
17.10072 7.26024 4.46214 -0.005421 0.053940 -0.051002
16.06708 8.28680 8.68513 -0.055818 -0.004990 -0.025908
16.68923 5.91375 8.75629 -0.059161 -0.107869 -0.013324
18.43522 8.66252 10.10089 0.217116 0.593216 0.194301
19.05891 7.11058 10.07947 0.640698 -0.322122 0.178244
19.12235 5.36533 4.41125 -0.212498 -0.041059 0.160779
18.66758 4.37501 5.68847 -0.133550 0.253963 -0.192375
-----------------------------------------------------------------------------------
total drift: 0.035991 -0.059119 0.010970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4378992517 eV
energy without entropy= -383.4869354573 energy(sigma->0) = -383.45424465
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.493 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 1.495 0.013 2.180
5 0.673 1.507 0.017 2.197
6 0.671 1.503 0.017 2.191
7 0.667 0.963 0.337 1.966
8 0.673 0.959 0.318 1.950
9 0.678 0.960 0.265 1.903
10 0.679 0.987 0.240 1.906
11 0.679 0.981 0.235 1.896
12 0.666 0.962 0.336 1.964
13 0.672 0.958 0.317 1.948
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.235 1.895
16 0.679 0.971 0.229 1.879
17 1.243 2.951 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.943 0.010 4.199
21 1.244 2.950 0.010 4.204
22 1.235 2.974 0.005 4.213
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.198 0.006 3.178
26 0.964 2.231 0.014 3.210
27 0.966 2.233 0.014 3.214
28 0.974 2.197 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.232 0.014 3.209
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 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 0.151 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 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 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 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
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 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.153 0.001 0.000 0.153
69 0.165 0.004 0.000 0.170
70 0.166 0.004 0.000 0.170
71 0.159 0.004 0.000 0.163
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.11 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 697.794
User time (sec): 621.562
System time (sec): 76.233
Elapsed time (sec): 698.915
Maximum memory used (kb): 1305912.
Average memory used (kb): N/A
Minor page faults: 382627
Major page faults: 0
Voluntary context switches: 11921