iterations/neb0_image01_iter44_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 07:24:26
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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.509- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.224- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.578 0.364 0.580- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.598 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.638 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.556 0.347- 51 1.01 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.546 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.109 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.562 0.250- 9 1.48
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.413 0.587- 16 1.50
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.355 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202574600 0.529347010 0.305334320
0.254390720 0.398784900 0.257004620
0.124175930 0.458022450 0.206942920
0.657680750 0.637049640 0.506991750
0.560985850 0.578821180 0.508711420
0.607697380 0.774003430 0.506705560
0.256354700 0.491929480 0.263653290
0.155888840 0.537532250 0.224475640
0.348022430 0.541446030 0.339786680
0.437246250 0.476782200 0.340919720
0.362409720 0.424251180 0.464272090
0.618230990 0.572951160 0.459552730
0.655345900 0.723548010 0.461830410
0.648677090 0.420383370 0.456025910
0.583533330 0.319108090 0.385264820
0.578474830 0.364366500 0.580000940
0.268766200 0.524409910 0.165383980
0.296733520 0.511851500 0.333956760
0.180246650 0.563086930 0.129973630
0.120730420 0.598487920 0.252592650
0.616120850 0.580991470 0.349771040
0.638437050 0.498425230 0.484102570
0.652176030 0.712238390 0.351284690
0.702617550 0.765633650 0.477451930
0.382872620 0.478782060 0.381864130
0.332961060 0.461718740 0.549621980
0.459351970 0.556353170 0.347360350
0.603187560 0.368297770 0.473781670
0.613514760 0.383315810 0.667356290
0.618401610 0.256354700 0.347601040
0.190874900 0.500735470 0.363716360
0.210558730 0.580218720 0.329186390
0.243551580 0.545540410 0.134737280
0.249204020 0.375536650 0.322604420
0.286068770 0.379534010 0.230399900
0.227587130 0.381914060 0.212324850
0.097696600 0.464514750 0.156843310
0.108562330 0.440549760 0.269198740
0.146443880 0.418020710 0.183393740
0.161687780 0.586735470 0.087357060
0.092147440 0.585981950 0.277984910
0.364435680 0.561623520 0.250385100
0.346693240 0.600034980 0.400765390
0.460977030 0.424062370 0.392927960
0.439154710 0.459509080 0.244227130
0.330987430 0.375226760 0.423726010
0.401873820 0.389874010 0.503335270
0.301386740 0.478202750 0.538414420
0.348776710 0.492594400 0.593407720
0.482106600 0.571496310 0.301106410
0.465333750 0.578877460 0.406772310
0.653775530 0.638464370 0.580096400
0.691818010 0.618671680 0.494267380
0.628226930 0.623340470 0.327535080
0.560754080 0.569252130 0.580962350
0.538925060 0.541826150 0.477037310
0.546378290 0.628601200 0.497474170
0.606886740 0.824483880 0.477377570
0.609852820 0.779492110 0.579740630
0.575541190 0.749937460 0.491935440
0.659407790 0.750046050 0.313390190
0.703174340 0.800085820 0.522756540
0.660078880 0.415262090 0.359135640
0.687861930 0.399694540 0.510880560
0.541724830 0.287332080 0.417925680
0.575393990 0.361807720 0.305490400
0.540965140 0.413334480 0.586566090
0.561597790 0.294620550 0.591587470
0.620096220 0.432133210 0.681512930
0.640702410 0.354556640 0.680457010
0.642828410 0.267235680 0.302972190
0.627771410 0.218067050 0.388316950
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)
0.20257460 0.52934701 0.30533432
0.25439072 0.39878490 0.25700462
0.12417593 0.45802245 0.20694292
0.65768075 0.63704964 0.50699175
0.56098585 0.57882118 0.50871142
0.60769738 0.77400343 0.50670556
0.25635470 0.49192948 0.26365329
0.15588884 0.53753225 0.22447564
0.34802243 0.54144603 0.33978668
0.43724625 0.47678220 0.34091972
0.36240972 0.42425118 0.46427209
0.61823099 0.57295116 0.45955273
0.65534590 0.72354801 0.46183041
0.64867709 0.42038337 0.45602591
0.58353333 0.31910809 0.38526482
0.57847483 0.36436650 0.58000094
0.26876620 0.52440991 0.16538398
0.29673352 0.51185150 0.33395676
0.18024665 0.56308693 0.12997363
0.12073042 0.59848792 0.25259265
0.61612085 0.58099147 0.34977104
0.63843705 0.49842523 0.48410257
0.65217603 0.71223839 0.35128469
0.70261755 0.76563365 0.47745193
0.38287262 0.47878206 0.38186413
0.33296106 0.46171874 0.54962198
0.45935197 0.55635317 0.34736035
0.60318756 0.36829777 0.47378167
0.61351476 0.38331581 0.66735629
0.61840161 0.25635470 0.34760104
0.19087490 0.50073547 0.36371636
0.21055873 0.58021872 0.32918639
0.24355158 0.54554041 0.13473728
0.24920402 0.37553665 0.32260442
0.28606877 0.37953401 0.23039990
0.22758713 0.38191406 0.21232485
0.09769660 0.46451475 0.15684331
0.10856233 0.44054976 0.26919874
0.14644388 0.41802071 0.18339374
0.16168778 0.58673547 0.08735706
0.09214744 0.58598195 0.27798491
0.36443568 0.56162352 0.25038510
0.34669324 0.60003498 0.40076539
0.46097703 0.42406237 0.39292796
0.43915471 0.45950908 0.24422713
0.33098743 0.37522676 0.42372601
0.40187382 0.38987401 0.50333527
0.30138674 0.47820275 0.53841442
0.34877671 0.49259440 0.59340772
0.48210660 0.57149631 0.30110641
0.46533375 0.57887746 0.40677231
0.65377553 0.63846437 0.58009640
0.69181801 0.61867168 0.49426738
0.62822693 0.62334047 0.32753508
0.56075408 0.56925213 0.58096235
0.53892506 0.54182615 0.47703731
0.54637829 0.62860120 0.49747417
0.60688674 0.82448388 0.47737757
0.60985282 0.77949211 0.57974063
0.57554119 0.74993746 0.49193544
0.65940779 0.75004605 0.31339019
0.70317434 0.80008582 0.52275654
0.66007888 0.41526209 0.35913564
0.68786193 0.39969454 0.51088056
0.54172483 0.28733208 0.41792568
0.57539399 0.36180772 0.30549040
0.54096514 0.41333448 0.58656609
0.56159779 0.29462055 0.59158747
0.62009622 0.43213321 0.68151293
0.64070241 0.35455664 0.68045701
0.64282841 0.26723568 0.30297219
0.62777141 0.21806705 0.38831695
position of ions in cartesian coordinates (Angst):
6.07723800 10.58694020 4.58001480
7.63172160 7.97569800 3.85506930
3.72527790 9.16044900 3.10414380
19.73042250 12.74099280 7.60487625
16.82957550 11.57642360 7.63067130
18.23092140 15.48006860 7.60058340
7.69064100 9.83858960 3.95479935
4.67666520 10.75064500 3.36713460
10.44067290 10.82892060 5.09680020
13.11738750 9.53564400 5.11379580
10.87229160 8.48502360 6.96408135
18.54692970 11.45902320 6.89329095
19.66037700 14.47096020 6.92745615
19.46031270 8.40766740 6.84038865
17.50599990 6.38216180 5.77897230
17.35424490 7.28733000 8.70001410
8.06298600 10.48819820 2.48075970
8.90200560 10.23703000 5.00935140
5.40739950 11.26173860 1.94960445
3.62191260 11.96975840 3.78888975
18.48362550 11.61982940 5.24656560
19.15311150 9.96850460 7.26153855
19.56528090 14.24476780 5.26927035
21.07852650 15.31267300 7.16177895
11.48617860 9.57564120 5.72796195
9.98883180 9.23437480 8.24432970
13.78055910 11.12706340 5.21040525
18.09562680 7.36595540 7.10672505
18.40544280 7.66631620 10.01034435
18.55204830 5.12709400 5.21401560
5.72624700 10.01470940 5.45574540
6.31676190 11.60437440 4.93779585
7.30654740 10.91080820 2.02105920
7.47612060 7.51073300 4.83906630
8.58206310 7.59068020 3.45599850
6.82761390 7.63828120 3.18487275
2.93089800 9.29029500 2.35264965
3.25686990 8.81099520 4.03798110
4.39331640 8.36041420 2.75090610
4.85063340 11.73470940 1.31035590
2.76442320 11.71963900 4.16977365
10.93307040 11.23247040 3.75577650
10.40079720 12.00069960 6.01148085
13.82931090 8.48124740 5.89391940
13.17464130 9.19018160 3.66340695
9.92962290 7.50453520 6.35589015
12.05621460 7.79748020 7.55002905
9.04160220 9.56405500 8.07621630
10.46330130 9.85188800 8.90111580
14.46319800 11.42992620 4.51659615
13.96001250 11.57754920 6.10158465
19.61326590 12.76928740 8.70144600
20.75454030 12.37343360 7.41401070
18.84680790 12.46680940 4.91302620
16.82262240 11.38504260 8.71443525
16.16775180 10.83652300 7.15555965
16.39134870 12.57202400 7.46211255
18.20660220 16.48967760 7.16066355
18.29558460 15.58984220 8.69610945
17.26623570 14.99874920 7.37903160
19.78223370 15.00092100 4.70085285
21.09523020 16.00171640 7.84134810
19.80236640 8.30524180 5.38703460
20.63585790 7.99389080 7.66320840
16.25174490 5.74664160 6.26888520
17.26181970 7.23615440 4.58235600
16.22895420 8.26668960 8.79849135
16.84793370 5.89241100 8.87381205
18.60288660 8.64266420 10.22269395
19.22107230 7.09113280 10.20685515
19.28485230 5.34471360 4.54458285
18.83314230 4.36134100 5.82475425
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2379
Maximum index for augmentation-charges 1421 (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) : 0.1447242E+04 (-0.4419178E+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 = 13792.90029895
-Hartree energ DENC = -19311.72842158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70895885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02204994
eigenvalues EBANDS = -1103.51132307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.24151528 eV
energy without entropy = 1447.21946534 energy(sigma->0) = 1447.23416530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219390E+04 (-0.1142302E+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 = 13792.90029895
-Hartree energ DENC = -19311.72842158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70895885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01784260
eigenvalues EBANDS = -2322.89684229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.85178871 eV
energy without entropy = 227.83394611 energy(sigma->0) = 227.84584118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5907028E+03 (-0.5873047E+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 = 13792.90029895
-Hartree energ DENC = -19311.72842158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70895885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02867220
eigenvalues EBANDS = -2913.61047532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85101472 eV
energy without entropy = -362.87968692 energy(sigma->0) = -362.86057212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7065997E+02 (-0.7039004E+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 = 13792.90029895
-Hartree energ DENC = -19311.72842158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70895885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03903888
eigenvalues EBANDS = -2984.28080911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51098182 eV
energy without entropy = -433.55002071 energy(sigma->0) = -433.52399478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1585472E+01 (-0.1583115E+01)
number of electron 184.0000062 magnetization
augmentation part 8.2860771 magnetization
Broyden mixing:
rms(total) = 0.42608E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -19311.72842158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70895885
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937206
eigenvalues EBANDS = -2985.86661466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09645419 eV
energy without entropy = -435.13582625 energy(sigma->0) = -435.10957821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599949E+02 (-0.1480950E+02)
number of electron 184.0000048 magnetization
augmentation part 6.3927273 magnetization
Broyden mixing:
rms(total) = 0.20789E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -19740.67928247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02898446
PAW double counting = 10121.47518973 -9975.98353930
entropy T*S EENTRO = 0.04532530
eigenvalues EBANDS = -2531.12564440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09696214 eV
energy without entropy = -389.14228743 energy(sigma->0) = -389.11207057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3481312E+01 (-0.1322545E+01)
number of electron 184.0000045 magnetization
augmentation part 6.0994528 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -19883.42990395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25769648
PAW double counting = 15014.94874440 -14870.18022539
entropy T*S EENTRO = 0.03294933
eigenvalues EBANDS = -2392.38691515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61564975 eV
energy without entropy = -385.64859907 energy(sigma->0) = -385.62663286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1470040E+01 (-0.2115797E+00)
number of electron 184.0000046 magnetization
augmentation part 6.1956566 magnetization
Broyden mixing:
rms(total) = 0.42717E+00 rms(broyden)= 0.42711E+00
rms(prec ) = 0.44628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.2824 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -19956.54192425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24992794
PAW double counting = 17233.32256384 -17088.76303652
entropy T*S EENTRO = 0.03737921
eigenvalues EBANDS = -2321.59252422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14560945 eV
energy without entropy = -384.18298866 energy(sigma->0) = -384.15806918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5671289E+00 (-0.9459572E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1677720 magnetization
Broyden mixing:
rms(total) = 0.11509E+00 rms(broyden)= 0.11496E+00
rms(prec ) = 0.13507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.2903 1.1415 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20039.91420848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46879055
PAW double counting = 18918.24148135 -18773.98890626
entropy T*S EENTRO = 0.03201100
eigenvalues EBANDS = -2241.55965321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57848050 eV
energy without entropy = -383.61049150 energy(sigma->0) = -383.58915084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4538231E-01 (-0.4160000E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1585593 magnetization
Broyden mixing:
rms(total) = 0.99460E-01 rms(broyden)= 0.99288E-01
rms(prec ) = 0.11568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.3093 1.1369 0.9735 0.8003 0.8003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20058.41788087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93312680
PAW double counting = 18970.12087753 -18825.83320403
entropy T*S EENTRO = 0.03534275
eigenvalues EBANDS = -2223.51336492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53309820 eV
energy without entropy = -383.56844095 energy(sigma->0) = -383.54487911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3508522E-01 (-0.1012966E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1565974 magnetization
Broyden mixing:
rms(total) = 0.61926E-01 rms(broyden)= 0.61823E-01
rms(prec ) = 0.78461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
2.1945 1.6191 1.0598 1.0598 0.6854 0.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20066.28997633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10531513
PAW double counting = 18991.81129272 -18847.50058621
entropy T*S EENTRO = 0.04351443
eigenvalues EBANDS = -2215.80957725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49801298 eV
energy without entropy = -383.54152740 energy(sigma->0) = -383.51251779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2402664E-01 (-0.2462477E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1550690 magnetization
Broyden mixing:
rms(total) = 0.42647E-01 rms(broyden)= 0.42598E-01
rms(prec ) = 0.58139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
2.2271 2.2271 1.0856 1.0856 0.7933 0.7933 0.6388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20083.59534154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39407029
PAW double counting = 18975.54743137 -18831.17439119
entropy T*S EENTRO = 0.04543129
eigenvalues EBANDS = -2198.83319110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47398633 eV
energy without entropy = -383.51941763 energy(sigma->0) = -383.48913010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1202068E-01 (-0.5684057E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1507241 magnetization
Broyden mixing:
rms(total) = 0.63294E-01 rms(broyden)= 0.63121E-01
rms(prec ) = 0.74438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.4655 2.4655 1.1311 1.1311 0.9605 0.6706 0.6706 0.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20101.71748214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70843617
PAW double counting = 18967.38807664 -18822.97334001
entropy T*S EENTRO = 0.05079525
eigenvalues EBANDS = -2181.06045610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46196565 eV
energy without entropy = -383.51276090 energy(sigma->0) = -383.47889740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1508749E-02 (-0.8420579E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1531342 magnetization
Broyden mixing:
rms(total) = 0.73481E-01 rms(broyden)= 0.73216E-01
rms(prec ) = 0.82786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
2.5330 2.5330 1.1147 1.1147 0.8872 0.8289 0.8289 0.4799 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20110.80909396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83146842
PAW double counting = 18953.24462531 -18808.80658040
entropy T*S EENTRO = 0.05321541
eigenvalues EBANDS = -2172.11609623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46045690 eV
energy without entropy = -383.51367231 energy(sigma->0) = -383.47819537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1033267E-02 (-0.1234270E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1507850 magnetization
Broyden mixing:
rms(total) = 0.49497E-01 rms(broyden)= 0.49296E-01
rms(prec ) = 0.58425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.7823 2.7823 1.1202 1.1202 0.9407 0.9407 0.7187 0.7187 0.3146 0.3146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20116.22234247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89681570
PAW double counting = 18940.07229365 -18795.62922872
entropy T*S EENTRO = 0.05405742
eigenvalues EBANDS = -2166.77302377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45942364 eV
energy without entropy = -383.51348106 energy(sigma->0) = -383.47744278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1646980E-03 (-0.6885923E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1487036 magnetization
Broyden mixing:
rms(total) = 0.24873E-01 rms(broyden)= 0.24775E-01
rms(prec ) = 0.29898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
3.0356 2.6147 1.1395 1.1395 0.9800 0.9800 0.6977 0.6977 0.5223 0.3192
0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20125.70011244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01981737
PAW double counting = 18922.59887755 -18778.14297741
entropy T*S EENTRO = 0.04979887
eigenvalues EBANDS = -2157.42699682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45958833 eV
energy without entropy = -383.50938721 energy(sigma->0) = -383.47618796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3455668E-02 (-0.3078945E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1479864 magnetization
Broyden mixing:
rms(total) = 0.16879E-01 rms(broyden)= 0.16841E-01
rms(prec ) = 0.21979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
3.3751 2.5220 1.2864 1.2864 1.0169 1.0169 0.8015 0.8015 0.5267 0.5267
0.3342 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20128.68542152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05019426
PAW double counting = 18920.57305306 -18776.11558734
entropy T*S EENTRO = 0.05025264
eigenvalues EBANDS = -2154.47753964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46304400 eV
energy without entropy = -383.51329664 energy(sigma->0) = -383.47979488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9768664E-02 (-0.4946956E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1475990 magnetization
Broyden mixing:
rms(total) = 0.23970E-01 rms(broyden)= 0.23926E-01
rms(prec ) = 0.28050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
4.0233 2.4840 1.5391 1.5391 1.0385 1.0385 0.7233 0.7233 0.8238 0.8238
0.4985 0.3158 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20135.35959775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10085802
PAW double counting = 18914.39879677 -18769.93758759
entropy T*S EENTRO = 0.04959957
eigenvalues EBANDS = -2147.86688623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47281267 eV
energy without entropy = -383.52241224 energy(sigma->0) = -383.48934586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8684113E-02 (-0.3832009E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1482802 magnetization
Broyden mixing:
rms(total) = 0.81109E-02 rms(broyden)= 0.80436E-02
rms(prec ) = 0.10247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
4.3110 2.4798 1.8749 1.2279 1.0276 1.0276 0.8758 0.8689 0.8689 0.7514
0.7514 0.4965 0.3167 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20141.40299832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13305003
PAW double counting = 18907.03352770 -18762.56783346
entropy T*S EENTRO = 0.04983391
eigenvalues EBANDS = -2141.86908119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48149678 eV
energy without entropy = -383.53133069 energy(sigma->0) = -383.49810808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6546185E-02 (-0.1051704E-03)
number of electron 184.0000046 magnetization
augmentation part 6.1481403 magnetization
Broyden mixing:
rms(total) = 0.62972E-02 rms(broyden)= 0.62907E-02
rms(prec ) = 0.80379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
4.8273 2.3912 2.2321 1.3030 1.3030 1.0588 1.0588 0.8850 0.8850 0.7255
0.7255 0.6802 0.4817 0.3166 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20144.14243055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14517813
PAW double counting = 18905.48166618 -18761.01638917
entropy T*S EENTRO = 0.04958576
eigenvalues EBANDS = -2139.14765786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48804296 eV
energy without entropy = -383.53762872 energy(sigma->0) = -383.50457155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6905761E-02 (-0.6329818E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1476251 magnetization
Broyden mixing:
rms(total) = 0.59070E-02 rms(broyden)= 0.58891E-02
rms(prec ) = 0.70063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
5.7821 2.8418 2.4348 1.3662 1.3662 1.2863 1.0173 0.8298 0.8298 0.7541
0.7541 0.7965 0.7965 0.4868 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20146.53882712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14998554
PAW double counting = 18907.12077464 -18762.65543003
entropy T*S EENTRO = 0.04989835
eigenvalues EBANDS = -2136.76335465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49494872 eV
energy without entropy = -383.54484707 energy(sigma->0) = -383.51158151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6401040E-02 (-0.3526133E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1475377 magnetization
Broyden mixing:
rms(total) = 0.29521E-02 rms(broyden)= 0.29466E-02
rms(prec ) = 0.35431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
6.5560 3.0291 2.3756 1.5824 1.2021 1.1494 1.1494 0.9630 0.9630 0.7378
0.7378 0.8872 0.8135 0.8135 0.4878 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20148.51093029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14762632
PAW double counting = 18908.63786745 -18764.17222354
entropy T*S EENTRO = 0.04992970
eigenvalues EBANDS = -2134.79562395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50134976 eV
energy without entropy = -383.55127946 energy(sigma->0) = -383.51799300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3157295E-02 (-0.1738402E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1477059 magnetization
Broyden mixing:
rms(total) = 0.18455E-02 rms(broyden)= 0.18415E-02
rms(prec ) = 0.22787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
6.8423 3.1797 2.4226 1.6716 1.2244 1.2244 1.1477 1.1477 0.9695 0.9695
0.7310 0.7310 0.7361 0.7361 0.7304 0.4877 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.13381251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14411489
PAW double counting = 18908.96784470 -18764.50137068
entropy T*S EENTRO = 0.04994109
eigenvalues EBANDS = -2134.17322909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50450706 eV
energy without entropy = -383.55444814 energy(sigma->0) = -383.52115409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1880370E-02 (-0.5688547E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1476723 magnetization
Broyden mixing:
rms(total) = 0.15327E-02 rms(broyden)= 0.15321E-02
rms(prec ) = 0.18878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
7.3420 3.6093 2.2335 2.2335 1.5240 1.5240 1.1642 1.1642 1.0215 1.0215
0.7367 0.7367 0.7901 0.7901 0.7700 0.7929 0.4880 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.36001093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14179979
PAW double counting = 18911.13900597 -18766.67273954
entropy T*S EENTRO = 0.04997935
eigenvalues EBANDS = -2133.94642662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50638743 eV
energy without entropy = -383.55636678 energy(sigma->0) = -383.52304721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2333390E-02 (-0.1366994E-04)
number of electron 184.0000046 magnetization
augmentation part 6.1476493 magnetization
Broyden mixing:
rms(total) = 0.12840E-02 rms(broyden)= 0.12787E-02
rms(prec ) = 0.14807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
7.7876 4.0193 2.4254 2.4254 1.6411 1.2384 1.2384 1.0629 1.0629 0.7384
0.7384 0.9926 0.9173 0.9173 0.7938 0.7938 0.7798 0.4878 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.56317381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13678287
PAW double counting = 18913.23714842 -18768.77080579
entropy T*S EENTRO = 0.04992535
eigenvalues EBANDS = -2133.74060240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50872082 eV
energy without entropy = -383.55864617 energy(sigma->0) = -383.52536260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7071077E-03 (-0.2676387E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1475797 magnetization
Broyden mixing:
rms(total) = 0.66452E-03 rms(broyden)= 0.66169E-03
rms(prec ) = 0.77843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
7.9640 4.1148 2.5424 2.5424 1.4841 1.1965 1.1965 1.2617 1.2617 1.1849
0.9507 0.9507 0.7376 0.7376 0.8790 0.7527 0.7527 0.7477 0.4878 0.3164
0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.65243112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13618151
PAW double counting = 18913.39463692 -18768.92832501
entropy T*S EENTRO = 0.04993568
eigenvalues EBANDS = -2133.65143045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50942793 eV
energy without entropy = -383.55936361 energy(sigma->0) = -383.52607315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3281984E-03 (-0.1112734E-05)
number of electron 184.0000046 magnetization
augmentation part 6.1475706 magnetization
Broyden mixing:
rms(total) = 0.40451E-03 rms(broyden)= 0.40427E-03
rms(prec ) = 0.50029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
8.1227 4.6798 2.5904 2.5904 1.5995 1.5995 1.3683 1.3683 1.0276 1.0276
1.1043 0.9814 0.9814 0.7372 0.7372 0.7610 0.7610 0.7819 0.7819 0.4878
0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.67911516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13546519
PAW double counting = 18912.54906067 -18768.08258401
entropy T*S EENTRO = 0.04993079
eigenvalues EBANDS = -2133.62451815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50975612 eV
energy without entropy = -383.55968692 energy(sigma->0) = -383.52639972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2631504E-03 (-0.9179941E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1475673 magnetization
Broyden mixing:
rms(total) = 0.35488E-03 rms(broyden)= 0.35431E-03
rms(prec ) = 0.41199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
8.2991 4.8871 2.7535 2.7535 1.7845 1.3944 1.3944 1.1598 1.1598 1.2449
1.2449 0.9842 0.9842 0.7376 0.7376 0.7617 0.7617 0.9052 0.9052 0.7704
0.4878 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.69600883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13497149
PAW double counting = 18912.36471703 -18767.89831193
entropy T*S EENTRO = 0.04993235
eigenvalues EBANDS = -2133.60732393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51001927 eV
energy without entropy = -383.55995163 energy(sigma->0) = -383.52666339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1284131E-03 (-0.3850704E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1475606 magnetization
Broyden mixing:
rms(total) = 0.25230E-03 rms(broyden)= 0.25184E-03
rms(prec ) = 0.29683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
8.5018 5.6334 3.0460 2.6360 2.1571 2.1571 1.3469 1.3469 1.0952 1.0952
1.0289 1.0289 1.1049 0.7376 0.7376 1.0041 0.9290 0.9290 0.7657 0.7657
0.7496 0.4878 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.71413852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13499195
PAW double counting = 18912.11538444 -18767.64902559
entropy T*S EENTRO = 0.04991397
eigenvalues EBANDS = -2133.58927849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51014769 eV
energy without entropy = -383.56006166 energy(sigma->0) = -383.52678568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1033892E-03 (-0.6377421E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1475476 magnetization
Broyden mixing:
rms(total) = 0.28463E-03 rms(broyden)= 0.28443E-03
rms(prec ) = 0.30243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6297
8.5802 5.8311 3.1552 2.5002 2.1163 2.1163 1.2521 1.2521 1.1492 1.1492
1.1428 1.0452 1.0452 0.9415 0.9415 0.7375 0.7375 0.7603 0.7603 0.8197
0.8197 0.7677 0.4878 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.72635180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13498615
PAW double counting = 18912.07064496 -18767.60437473
entropy T*S EENTRO = 0.04992533
eigenvalues EBANDS = -2133.57708554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51025108 eV
energy without entropy = -383.56017641 energy(sigma->0) = -383.52689285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1096172E-04 (-0.1326446E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1475457 magnetization
Broyden mixing:
rms(total) = 0.22972E-03 rms(broyden)= 0.22970E-03
rms(prec ) = 0.24551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
8.6107 5.8507 3.1435 2.4757 2.0584 2.0584 1.1732 1.1732 1.2514 1.2514
1.3423 0.9643 0.9643 1.0581 1.0581 0.7376 0.7376 0.8750 0.8750 0.7704
0.7704 0.8563 0.7495 0.4878 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.72920486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13497598
PAW double counting = 18912.04007510 -18767.57378915
entropy T*S EENTRO = 0.04992651
eigenvalues EBANDS = -2133.57425016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51026204 eV
energy without entropy = -383.56018854 energy(sigma->0) = -383.52690421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1282319E-04 (-0.1380347E-06)
number of electron 184.0000046 magnetization
augmentation part 6.1475662 magnetization
Broyden mixing:
rms(total) = 0.99552E-04 rms(broyden)= 0.99328E-04
rms(prec ) = 0.11969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
8.7015 6.0797 3.4913 2.4545 2.4545 1.9270 1.1386 1.1386 1.3781 1.3781
1.2568 1.2568 1.0283 1.0283 0.9862 0.9862 0.7376 0.7376 0.8834 0.8834
0.7632 0.7632 0.8355 0.7606 0.4878 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.73114078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13491634
PAW double counting = 18912.00710213 -18767.54076429
entropy T*S EENTRO = 0.04992526
eigenvalues EBANDS = -2133.57231808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51027486 eV
energy without entropy = -383.56020012 energy(sigma->0) = -383.52691662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2410280E-04 (-0.6729031E-07)
number of electron 184.0000046 magnetization
augmentation part 6.1475662 magnetization
Broyden mixing:
rms(total) = 0.62783E-04 rms(broyden)= 0.62606E-04
rms(prec ) = 0.73625E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
8.7834 6.3637 3.8728 2.4692 2.4692 1.9955 1.9955 1.1289 1.1289 1.2933
1.2933 1.2741 1.0239 1.0239 1.0424 1.0424 0.7376 0.7376 0.8728 0.8728
0.7635 0.7635 0.8472 0.8472 0.7604 0.3164 0.3164 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.73872517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13499568
PAW double counting = 18911.95651379 -18767.49019602
entropy T*S EENTRO = 0.04992872
eigenvalues EBANDS = -2133.56482050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51029896 eV
energy without entropy = -383.56022768 energy(sigma->0) = -383.52694187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1302522E-04 (-0.4244338E-07)
number of electron 184.0000046 magnetization
augmentation part 6.1475650 magnetization
Broyden mixing:
rms(total) = 0.85853E-04 rms(broyden)= 0.85751E-04
rms(prec ) = 0.93045E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6910
8.8192 6.7722 4.3511 2.7109 2.7109 1.7372 1.7161 1.7161 1.0935 1.0935
1.3229 1.3229 1.0660 1.0660 0.3164 0.3164 1.0416 1.0416 0.7375 0.7375
0.4878 1.0076 0.9202 0.9202 0.7654 0.7654 0.8622 0.8622 0.7593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.74253538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13499027
PAW double counting = 18911.98351039 -18767.51717959
entropy T*S EENTRO = 0.04992918
eigenvalues EBANDS = -2133.56103140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51031199 eV
energy without entropy = -383.56024117 energy(sigma->0) = -383.52695505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6569508E-05 (-0.2167939E-07)
number of electron 184.0000046 magnetization
augmentation part 6.1475650 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.90029895
-Hartree energ DENC = -20149.74445212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13497747
PAW double counting = 18912.02028249 -18767.55394952
entropy T*S EENTRO = 0.04992844
eigenvalues EBANDS = -2133.55910987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51031856 eV
energy without entropy = -383.56024700 energy(sigma->0) = -383.52696137
--------------------------------------------------------------------------------------------------------
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 -57.5925 2 -57.4154 3 -57.9763 4 -57.6463 5 -57.5835
6 -58.0282 7 -93.0705 8 -93.5232 9 -93.0533 10 -92.7863
11 -92.7822 12 -93.1953 13 -93.5710 14 -93.1484 15 -92.8323
16 -92.8033 17 -79.3703 18 -79.7119 19 -80.4481 20 -80.2539
21 -79.5023 22 -79.8049 23 -80.4954 24 -80.2831 25 -71.9783
26 -72.2355 27 -72.2582 28 -71.9523 29 -72.1600 30 -72.3413
31 -41.7146 32 -41.6230 33 -43.4125 34 -41.2212 35 -41.1757
36 -41.2811 37 -41.7752 38 -41.8078 39 -41.7434 40 -44.7641
41 -44.6764 42 -39.7906 43 -39.7649 44 -39.7176 45 -39.7776
46 -39.7269 47 -39.8193 48 -42.9334 49 -42.9308 50 -42.9067
51 -43.0029 52 -41.7654 53 -41.6759 54 -43.5458 55 -41.3786
56 -41.3183 57 -41.4569 58 -41.8097 59 -41.8442 60 -41.7903
61 -44.8136 62 -44.7412 63 -39.9112 64 -39.8464 65 -39.8693
66 -39.8234 67 -39.7395 68 -39.7953 69 -42.8948 70 -42.9180
71 -43.0582 72 -43.0471
E-fermi : -5.1950 XC(G=0): -1.0394 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0595 2.00000
2 -25.0185 2.00000
3 -24.5027 2.00000
4 -24.4602 2.00000
5 -24.1456 2.00000
6 -24.0558 2.00000
7 -23.6370 2.00000
8 -23.5261 2.00000
9 -20.5214 2.00000
10 -20.5151 2.00000
11 -20.3334 2.00000
12 -20.3290 2.00000
13 -19.5605 2.00000
14 -19.5372 2.00000
15 -17.2894 2.00000
16 -17.2390 2.00000
17 -16.7969 2.00000
18 -16.7095 2.00000
19 -16.3996 2.00000
20 -16.2840 2.00000
21 -13.7152 2.00000
22 -13.5993 2.00000
23 -13.3712 2.00000
24 -13.2431 2.00000
25 -12.8148 2.00000
26 -12.7630 2.00000
27 -12.5570 2.00000
28 -12.5256 2.00000
29 -12.2743 2.00000
30 -12.1569 2.00000
31 -11.7058 2.00000
32 -11.6415 2.00000
33 -11.4586 2.00000
34 -11.3441 2.00000
35 -11.2993 2.00000
36 -11.2935 2.00000
37 -10.5582 2.00000
38 -10.5280 2.00000
39 -10.2412 2.00000
40 -10.1915 2.00000
41 -9.9970 2.00000
42 -9.9401 2.00000
43 -9.8461 2.00000
44 -9.7970 2.00000
45 -9.6557 2.00000
46 -9.6235 2.00000
47 -9.5634 2.00000
48 -9.4943 2.00000
49 -9.4609 2.00000
50 -9.3901 2.00000
51 -9.2685 2.00000
52 -9.1694 2.00000
53 -9.1555 2.00000
54 -9.0955 2.00000
55 -9.0817 2.00000
56 -8.9538 2.00000
57 -8.7938 2.00000
58 -8.7336 2.00000
59 -8.6468 2.00000
60 -8.6307 2.00000
61 -8.4822 2.00000
62 -8.4557 2.00000
63 -8.2286 2.00000
64 -8.1968 2.00000
65 -8.0889 2.00000
66 -8.0859 2.00000
67 -7.9340 2.00000
68 -7.9248 2.00000
69 -7.8341 2.00000
70 -7.8081 2.00000
71 -7.5396 2.00000
72 -7.4717 2.00000
73 -7.4351 2.00000
74 -7.3551 2.00000
75 -7.1922 2.00000
76 -7.1015 2.00000
77 -7.0791 2.00000
78 -7.0312 2.00000
79 -6.8797 2.00000
80 -6.8612 2.00000
81 -6.7710 2.00000
82 -6.7408 2.00000
83 -6.7030 2.00000
84 -6.5716 2.00000
85 -6.0981 2.00000
86 -6.0504 2.00000
87 -5.9612 2.00000
88 -5.9036 2.00001
89 -5.4047 2.05884
90 -5.4001 2.05513
91 -5.3540 1.97743
92 -5.3319 1.90860
93 -0.8315 -0.00000
94 -0.7746 -0.00000
95 -0.3729 -0.00000
96 -0.3484 -0.00000
97 -0.2079 -0.00000
98 -0.1093 -0.00000
99 -0.0666 -0.00000
100 -0.0459 -0.00000
101 0.1386 0.00000
102 0.2379 0.00000
103 0.2838 0.00000
104 0.3310 0.00000
105 0.3714 0.00000
106 0.4076 0.00000
107 0.5085 0.00000
108 0.5221 0.00000
109 0.5399 0.00000
110 0.5965 0.00000
111 0.6320 0.00000
112 0.6588 0.00000
113 0.6749 0.00000
114 0.6949 0.00000
115 0.7506 0.00000
116 0.7594 0.00000
117 0.8005 0.00000
118 0.8129 0.00000
119 0.8290 0.00000
120 0.8411 0.00000
121 0.9040 0.00000
122 0.9160 0.00000
123 0.9244 0.00000
124 1.0317 0.00000
125 1.0473 0.00000
126 1.0813 0.00000
127 1.0943 0.00000
128 1.1136 0.00000
129 1.1416 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.259 -3.077 0.099 0.200 -0.039 0.015 0.031 -0.006
-3.077 1.332 -0.074 -0.158 0.036 -0.008 -0.017 0.004
0.099 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.039 0.036 -0.005 0.002 1.601 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 5060.38323 3573.95973 5158.54447 596.27804 -449.20904 1359.06483
Hartree 7060.59447 5699.77065 7389.38111 497.55342 -376.85154 1317.95008
E(xc) -723.81274 -724.00582 -723.84814 0.27225 -0.30417 -0.11190
Local -14113.71546-11261.69591-14515.07277 -1086.35336 804.20003 -2678.91994
n-local -65.35501 -63.03227 -64.58196 0.10370 -0.23189 -1.40811
augment 11.02746 10.16896 10.07449 -0.31828 1.47409 -0.04319
Kinetic 2746.67431 2740.89794 2721.56604 -7.33058 20.93398 3.59074
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4409785 -11.1739894 -11.1740189 0.2051966 0.0114574 0.1225021
in kB -2.0367196 -1.9891903 -1.9891955 0.0365290 0.0020397 0.0218078
external PRESSURE = -2.0050351 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
-----------------------------------------------------------------------------------------------
0.923E+02 -.319E+02 -.107E+03 -.912E+02 0.306E+02 0.104E+03 -.107E+01 0.130E+01 0.328E+01 0.101E-04 -.311E-04 0.120E-04
0.523E+02 0.182E+03 0.266E+02 -.519E+02 -.179E+03 -.263E+02 -.353E+00 -.308E+01 -.287E+00 0.500E-04 -.110E-04 -.148E-04
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.110E+03 -.245E+02 -.167E+01 -.255E+01 -.247E+00 0.486E-04 0.203E-04 0.113E-04
-.122E+03 -.282E+02 -.105E+03 0.119E+03 0.284E+02 0.102E+03 0.272E+01 -.151E+00 0.257E+01 -.242E-04 0.240E-04 -.257E-04
0.870E+02 -.523E+02 -.857E+02 -.841E+02 0.518E+02 0.845E+02 -.289E+01 0.575E+00 0.120E+01 -.185E-04 0.238E-04 0.713E-05
0.566E+02 -.147E+03 -.621E+02 -.543E+02 0.145E+03 0.608E+02 -.225E+01 0.168E+01 0.126E+01 -.111E-04 -.730E-04 0.465E-04
0.785E+02 0.536E+02 -.288E+01 -.807E+02 -.555E+02 0.126E+01 0.227E+01 0.188E+01 0.160E+01 -.106E-03 -.604E-04 -.191E-03
0.112E+03 0.229E+02 -.206E+02 -.112E+03 -.257E+02 0.223E+02 0.172E+00 0.283E+01 -.171E+01 0.821E-04 -.658E-04 -.203E-04
-.311E+02 -.160E+03 0.258E+02 0.327E+02 0.162E+03 -.270E+02 -.168E+01 -.263E+01 0.123E+01 0.356E-03 -.139E-03 0.147E-03
-.610E+02 0.938E+02 0.733E+02 0.625E+02 -.949E+02 -.742E+02 -.158E+01 0.112E+01 0.860E+00 -.362E-03 -.517E-04 0.844E-04
0.872E+01 0.161E+03 -.743E+02 -.897E+01 -.163E+03 0.756E+02 0.230E+00 0.225E+01 -.129E+01 0.784E-05 0.222E-03 -.762E-04
-.221E+02 -.478E+02 -.471E+02 0.206E+02 0.506E+02 0.475E+02 0.158E+01 -.280E+01 -.363E+00 -.828E-04 0.183E-03 -.218E-03
-.347E+02 -.865E+02 -.559E+02 0.328E+02 0.861E+02 0.585E+02 0.191E+01 0.452E+00 -.264E+01 -.900E-04 -.847E-04 -.541E-04
-.201E+03 0.100E+03 0.496E+02 0.203E+03 -.103E+03 -.511E+02 -.197E+01 0.223E+01 0.155E+01 0.154E-03 -.118E-03 -.106E-03
0.595E+02 0.952E+02 0.857E+02 -.613E+02 -.956E+02 -.874E+02 0.191E+01 0.394E+00 0.166E+01 -.941E-04 0.161E-04 -.347E-04
0.828E+02 0.107E+03 -.976E+02 -.842E+02 -.108E+03 0.995E+02 0.132E+01 0.197E+00 -.181E+01 -.706E-04 -.508E-05 0.312E-04
-.927E+02 -.620E+02 0.260E+03 0.128E+03 0.582E+02 -.271E+03 -.356E+02 0.375E+01 0.106E+02 0.127E-04 -.702E-04 0.240E-04
0.648E+02 -.540E+02 -.101E+03 -.714E+02 0.506E+02 0.118E+03 0.659E+01 0.346E+01 -.172E+02 0.234E-03 -.787E-04 -.790E-05
0.589E+02 -.110E+03 0.243E+03 -.251E+02 0.101E+03 -.242E+03 -.338E+02 0.935E+01 -.119E+01 0.104E-03 -.116E-03 0.247E-04
0.227E+03 -.229E+03 -.541E+02 -.211E+03 0.262E+03 0.465E+02 -.160E+02 -.332E+02 0.763E+01 0.606E-04 -.949E-04 0.825E-04
-.200E+02 0.265E+02 0.287E+03 0.520E+01 -.555E+02 -.306E+03 0.148E+02 0.290E+02 0.184E+02 0.210E-04 -.264E-04 -.838E-04
-.195E+03 0.451E+02 -.844E+02 0.200E+03 -.431E+02 0.992E+02 -.592E+01 -.201E+01 -.148E+02 -.743E-05 0.571E-06 -.167E-03
-.841E+02 -.112E+03 0.249E+03 0.751E+02 0.791E+02 -.255E+03 0.890E+01 0.334E+02 0.569E+01 -.195E-04 -.134E-03 -.641E-04
-.302E+03 -.173E+03 -.281E+02 0.328E+03 0.160E+03 0.409E+01 -.259E+02 0.132E+02 0.240E+02 -.101E-03 -.116E-03 0.306E-04
-.181E+02 0.467E+02 -.708E+01 0.180E+02 -.482E+02 0.758E+01 0.433E-01 0.144E+01 -.480E+00 -.101E-03 -.281E-04 0.138E-03
0.903E+02 0.416E+02 -.200E+03 -.891E+02 -.571E+02 0.203E+03 -.114E+01 0.155E+02 -.328E+01 0.415E-04 0.884E-05 -.659E-04
-.131E+02 -.120E+03 0.599E+02 -.539E+00 0.120E+03 -.645E+02 0.137E+02 0.547E-01 0.447E+01 -.202E-03 -.103E-03 0.182E-04
-.290E+02 0.123E+03 0.812E+00 0.280E+02 -.123E+03 -.505E+00 0.102E+01 0.527E+00 -.342E+00 -.388E-05 0.328E-04 0.180E-04
-.594E+02 0.768E+02 -.208E+03 0.458E+02 -.822E+02 0.214E+03 0.135E+02 0.545E+01 -.639E+01 -.685E-05 0.217E-04 -.106E-03
-.679E+02 0.179E+03 0.982E+02 0.542E+02 -.180E+03 -.104E+03 0.137E+02 0.883E+00 0.566E+01 0.245E-04 0.821E-04 0.610E-04
0.427E+02 0.277E+02 -.719E+02 -.443E+02 -.304E+02 0.761E+02 0.164E+01 0.270E+01 -.421E+01 -.153E-06 0.800E-07 0.105E-04
0.742E+01 -.739E+02 -.425E+02 -.628E+01 0.787E+02 0.442E+02 -.115E+01 -.485E+01 -.176E+01 -.132E-05 -.102E-04 0.983E-05
0.433E+02 -.481E+02 0.770E+02 -.494E+02 0.516E+02 -.809E+02 0.605E+01 -.350E+01 0.393E+01 0.451E-04 -.359E-04 0.271E-04
0.253E+02 0.632E+02 -.495E+02 -.261E+02 -.655E+02 0.544E+02 0.722E+00 0.233E+01 -.481E+01 0.148E-04 -.195E-05 -.189E-05
-.375E+02 0.600E+02 0.334E+02 0.422E+02 -.619E+02 -.354E+02 -.466E+01 0.192E+01 0.195E+01 0.700E-05 -.301E-05 0.493E-05
0.484E+02 0.581E+02 0.410E+02 -.523E+02 -.598E+02 -.443E+02 0.388E+01 0.170E+01 0.328E+01 0.171E-04 -.945E-06 0.812E-06
0.708E+02 0.140E+02 0.469E+02 -.746E+02 -.135E+02 -.506E+02 0.387E+01 -.579E+00 0.367E+01 0.801E-05 0.222E-05 -.116E-05
0.557E+02 0.403E+02 -.476E+02 -.579E+02 -.421E+02 0.521E+02 0.228E+01 0.176E+01 -.451E+01 0.797E-05 0.683E-05 0.892E-05
0.210E+01 0.678E+02 0.276E+02 0.112E+01 -.718E+02 -.293E+02 -.324E+01 0.395E+01 0.174E+01 0.926E-05 0.889E-05 0.163E-05
0.634E+02 -.612E+02 0.923E+02 -.680E+02 0.653E+02 -.979E+02 0.458E+01 -.409E+01 0.557E+01 0.314E-04 -.334E-04 0.187E-04
0.112E+03 0.452E+00 -.440E+02 -.119E+03 -.231E+01 0.472E+02 0.734E+01 0.187E+01 -.326E+01 -.378E-04 -.247E-04 0.366E-04
-.141E+02 -.345E+02 0.481E+02 0.151E+02 0.355E+02 -.510E+02 -.103E+01 -.883E+00 0.288E+01 0.428E-05 -.247E-04 0.265E-04
0.656E+01 -.625E+02 -.270E+02 -.665E+01 0.650E+02 0.289E+02 0.696E-01 -.246E+01 -.191E+01 0.170E-04 -.365E-04 0.137E-04
-.168E+02 0.412E+02 -.842E+01 0.183E+02 -.434E+02 0.100E+02 -.148E+01 0.218E+01 -.159E+01 -.519E-04 -.583E-05 0.307E-05
-.886E+01 0.225E+02 0.551E+02 0.897E+01 -.232E+02 -.582E+02 -.103E+00 0.733E+00 0.300E+01 -.355E-04 -.482E-05 0.151E-04
0.246E+02 0.596E+02 -.131E+01 -.265E+02 -.616E+02 0.357E-01 0.195E+01 0.205E+01 0.126E+01 0.225E-04 0.334E-04 0.699E-05
-.187E+02 0.435E+02 -.307E+02 0.211E+02 -.449E+02 0.320E+02 -.247E+01 0.147E+01 -.123E+01 -.368E-04 0.351E-04 -.228E-04
0.849E+02 -.192E+02 -.256E+02 -.917E+02 0.214E+02 0.244E+02 0.675E+01 -.225E+01 0.115E+01 0.642E-04 -.151E-04 0.816E-05
-.192E+02 -.438E+02 -.777E+02 0.225E+02 0.480E+02 0.824E+02 -.332E+01 -.425E+01 -.469E+01 -.242E-04 -.292E-04 -.495E-04
-.449E+02 -.387E+02 0.669E+02 0.495E+02 0.409E+02 -.718E+02 -.473E+01 -.217E+01 0.492E+01 -.223E-05 0.650E-05 -.244E-04
-.594E+01 -.543E+02 -.596E+02 0.715E+01 0.576E+02 0.661E+02 -.121E+01 -.328E+01 -.635E+01 -.298E-04 0.277E-05 0.271E-04
-.197E+02 -.997E+01 -.855E+02 0.191E+02 0.101E+02 0.908E+02 0.517E+00 -.872E-01 -.524E+01 -.673E-05 0.103E-04 0.101E-04
-.927E+02 0.160E+02 -.767E+01 0.976E+02 -.178E+02 0.680E+01 -.490E+01 0.178E+01 0.863E+00 -.111E-05 0.379E-06 -.881E-05
-.341E+02 -.624E+02 0.744E+02 0.371E+02 0.693E+02 -.774E+02 -.293E+01 -.689E+01 0.294E+01 -.431E-04 -.108E-03 0.292E-04
0.166E+02 -.366E+01 -.798E+02 -.167E+02 0.269E+01 0.851E+02 0.907E-01 0.957E+00 -.529E+01 -.133E-04 0.120E-04 -.226E-05
0.463E+02 0.255E+02 0.744E+01 -.496E+02 -.291E+02 -.977E+01 0.326E+01 0.364E+01 0.232E+01 0.575E-05 0.129E-04 0.131E-04
0.425E+02 -.631E+02 -.897E+01 -.446E+02 0.680E+02 0.815E+01 0.217E+01 -.480E+01 0.803E+00 0.832E-06 -.820E-05 0.108E-04
0.117E+02 -.814E+02 0.140E+02 -.118E+02 0.863E+02 -.161E+02 0.173E+00 -.492E+01 0.213E+01 -.408E-05 -.244E-04 0.115E-04
0.467E+01 -.348E+02 -.732E+02 -.442E+01 0.354E+02 0.785E+02 -.238E+00 -.552E+00 -.530E+01 -.494E-05 -.130E-04 0.203E-04
0.626E+02 -.138E+02 -.483E+00 -.674E+02 0.115E+02 -.594E+00 0.475E+01 0.231E+01 0.107E+01 0.128E-05 -.114E-04 0.103E-04
-.329E+02 -.891E+02 0.865E+02 0.348E+02 0.954E+02 -.915E+02 -.185E+01 -.633E+01 0.503E+01 -.116E-04 -.519E-04 0.411E-05
-.370E+02 -.893E+02 -.722E+02 0.374E+02 0.953E+02 0.780E+02 -.392E+00 -.599E+01 -.580E+01 -.121E-04 0.285E-04 0.608E-04
-.452E+02 0.149E+02 0.509E+02 0.459E+02 -.150E+02 -.539E+02 -.713E+00 0.160E+00 0.298E+01 0.167E-04 0.606E-05 -.547E-05
-.700E+02 0.256E+02 -.192E+02 0.724E+02 -.264E+02 0.208E+02 -.242E+01 0.849E+00 -.170E+01 0.179E-04 -.953E-05 -.149E-04
0.384E+02 0.422E+02 -.503E+00 -.411E+02 -.435E+02 0.150E+01 0.264E+01 0.134E+01 -.977E+00 -.256E-04 0.240E-05 0.299E-05
0.814E+01 0.421E+00 0.514E+02 -.868E+01 0.137E+01 -.539E+02 0.538E+00 -.178E+01 0.250E+01 -.938E-05 0.124E-04 -.384E-05
0.395E+02 -.335E+01 -.262E+02 -.418E+02 0.531E+01 0.264E+02 0.232E+01 -.199E+01 -.208E+00 -.123E-04 0.426E-07 -.654E-05
0.192E+02 0.563E+02 -.244E+02 -.203E+02 -.591E+02 0.248E+02 0.107E+01 0.285E+01 -.387E+00 -.665E-05 0.579E-05 -.178E-04
-.271E+02 -.582E+02 -.539E+02 0.284E+02 0.649E+02 0.554E+02 -.132E+01 -.685E+01 -.158E+01 -.536E-05 0.135E-05 -.904E-05
-.751E+02 0.565E+02 -.445E+02 0.808E+02 -.606E+02 0.460E+02 -.570E+01 0.409E+01 -.148E+01 -.277E-06 0.467E-05 -.197E-04
-.692E+02 0.114E+02 0.650E+02 0.743E+02 -.992E+01 -.699E+02 -.514E+01 -.152E+01 0.484E+01 0.327E-04 0.240E-04 -.119E-04
-.339E+02 0.831E+02 -.325E+02 0.357E+02 -.885E+02 0.367E+02 -.190E+01 0.543E+01 -.424E+01 0.110E-04 -.955E-05 0.281E-04
-----------------------------------------------------------------------------------------------
0.417E+02 -.605E+02 -.320E+02 -.568E-13 0.327E-12 -.284E-12 -.417E+02 0.605E+02 0.319E+02 -.137E-03 -.102E-02 -.279E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07724 10.58694 4.58001 0.052254 -0.036159 0.002895
7.63172 7.97570 3.85507 -0.011737 -0.018151 0.002509
3.72528 9.16045 3.10414 -0.004998 -0.002152 -0.000207
19.73042 12.74099 7.60488 0.009857 0.003217 0.010309
16.82958 11.57642 7.63067 0.016300 0.003148 -0.013268
18.23092 15.48007 7.60058 -0.020231 0.003897 -0.022695
7.69064 9.83859 3.95480 0.062698 -0.014087 -0.019252
4.67667 10.75064 3.36713 0.009957 -0.019490 0.032679
10.44067 10.82892 5.09680 -0.020797 -0.110004 0.026412
13.11739 9.53564 5.11380 -0.034243 0.045087 0.000425
10.87229 8.48502 6.96408 -0.022823 0.032071 -0.014198
18.54693 11.45902 6.89329 0.030767 -0.020810 -0.008022
19.66038 14.47096 6.92746 -0.023796 0.035402 0.003298
19.46031 8.40767 6.84039 0.005079 0.015574 -0.000340
17.50600 6.38216 5.77897 0.028384 0.031203 -0.052312
17.35424 7.28733 8.70001 -0.009035 -0.018713 0.091918
8.06299 10.48820 2.48076 0.002229 0.019816 -0.025701
8.90201 10.23703 5.00935 -0.030361 0.034698 0.004864
5.40740 11.26174 1.94960 -0.035111 0.044608 -0.031283
3.62191 11.96976 3.78889 -0.120696 0.025323 0.027391
18.48363 11.61983 5.24657 -0.041171 -0.020660 0.040604
19.15311 9.96850 7.26154 -0.033625 -0.015628 -0.016065
19.56528 14.24477 5.26927 -0.059235 0.009154 0.017746
21.07853 15.31267 7.16178 0.057775 -0.023277 -0.017392
11.48618 9.57564 5.72796 -0.032385 -0.024067 0.017717
9.98883 9.23437 8.24433 0.064304 0.030548 0.039722
13.78056 11.12706 5.21041 0.086351 0.017384 -0.176600
18.09563 7.36596 7.10673 0.017664 0.003741 -0.034318
18.40544 7.66632 10.01034 -0.016473 0.068846 -0.017069
18.55205 5.12709 5.21402 -0.024955 -0.061829 0.081703
5.72625 10.01471 5.45575 0.002736 0.018159 0.023780
6.31676 11.60437 4.93780 -0.017550 -0.008664 0.005547
7.30655 10.91081 2.02106 0.016952 -0.041126 0.038777
7.47612 7.51073 4.83907 -0.016405 0.008215 0.039699
8.58206 7.59068 3.45600 0.007487 0.011024 -0.023442
6.82761 7.63828 3.18487 -0.017245 -0.023176 -0.026254
2.93090 9.29029 2.35265 0.004095 -0.009469 0.006647
3.25687 8.81100 4.03798 -0.001669 -0.000948 -0.009030
4.39332 8.36041 2.75091 -0.009928 -0.003584 -0.001420
4.85063 11.73471 1.31036 0.014973 -0.008170 0.002043
2.76442 11.71964 4.16977 0.089236 0.020978 -0.044775
10.93307 11.23247 3.75578 0.038818 0.023499 -0.078450
10.40080 12.00070 6.01148 -0.017512 0.064234 0.051336
13.82931 8.48125 5.89392 0.036751 -0.041540 0.039974
13.17464 9.19018 3.66341 0.006968 0.005152 -0.033731
9.92962 7.50454 6.35589 -0.005875 -0.017056 -0.013519
12.05621 7.79748 7.55003 -0.001341 0.005284 0.012007
9.04160 9.56406 8.07622 -0.036885 -0.012170 -0.027090
10.46330 9.85189 8.90112 -0.002778 -0.028002 -0.019782
14.46320 11.42993 4.51660 -0.049963 -0.039630 0.024395
13.96001 11.57755 6.10158 -0.004401 0.024287 0.133349
19.61327 12.76929 8.70145 -0.005646 0.019672 0.013201
20.75454 12.37343 7.41401 -0.005017 -0.027373 -0.008861
18.84681 12.46681 4.91303 0.017666 0.005206 0.015172
16.82262 11.38504 8.71444 0.034956 -0.008013 -0.007709
16.16775 10.83652 7.15556 0.007326 -0.023313 -0.009589
16.39135 12.57202 7.46211 0.008547 0.023584 -0.012015
18.20660 16.48968 7.16066 0.000652 -0.014206 0.010146
18.29558 15.58984 8.69611 0.017657 -0.005024 -0.046390
17.26624 14.99875 7.37903 0.003504 0.000561 -0.005712
19.78223 15.00092 4.70085 0.006320 -0.008610 0.009207
21.09523 16.00172 7.84135 -0.010730 0.032083 0.044522
19.80237 8.30524 5.38703 0.005207 0.008279 0.026024
20.63586 7.99389 7.66321 -0.031204 0.007914 -0.017203
16.25174 5.74664 6.26889 -0.024370 -0.009810 0.023471
17.26182 7.23615 4.58236 0.002036 0.012115 0.014350
16.22895 8.26669 8.79849 0.016542 -0.023412 -0.005811
16.84793 5.89241 8.87381 0.015746 0.031494 -0.007243
18.60289 8.64266 10.22269 -0.013770 -0.056496 -0.007036
19.22107 7.09113 10.20686 -0.001799 -0.007434 -0.005100
19.28485 5.34471 4.54458 0.033921 0.007060 -0.030480
18.83314 4.36134 5.82475 -0.015955 0.049736 -0.044477
-----------------------------------------------------------------------------------
total drift: 0.016863 -0.030329 -0.010114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5103185590 eV
energy without entropy= -383.5602470003 energy(sigma->0) = -383.52696137
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.503 0.017 2.193
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.959
8 0.673 0.960 0.319 1.952
9 0.678 0.963 0.266 1.907
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.234 1.894
12 0.665 0.957 0.333 1.955
13 0.672 0.959 0.318 1.949
14 0.673 0.964 0.273 1.910
15 0.679 0.982 0.236 1.896
16 0.679 0.978 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.949 0.010 4.202
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.010 4.201
25 0.974 2.194 0.006 3.173
26 0.964 2.233 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.962 2.238 0.014 3.214
30 0.964 2.233 0.014 3.210
31 0.159 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 0.161 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 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 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 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 721.905
User time (sec): 650.039
System time (sec): 71.866
Elapsed time (sec): 724.322
Maximum memory used (kb): 1305872.
Average memory used (kb): N/A
Minor page faults: 325125
Major page faults: 0
Voluntary context switches: 12966