iterations/neb0_image04_iter55_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:35:06
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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.272- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.133 0.456 0.221- 38 1.10 39 1.10 37 1.10 8 1.87
4 0.652 0.640 0.493- 53 1.10 52 1.11 13 1.86 12 1.86
5 0.558 0.581 0.507- 55 1.09 56 1.10 57 1.12 12 1.86
6 0.599 0.776 0.492- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.165 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.48 43 1.50 18 1.64 25 1.75
10 0.443 0.474 0.348- 44 1.48 45 1.51 25 1.74 27 1.74
11 0.371 0.422 0.478- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.613 0.576 0.450- 22 1.64 21 1.66 5 1.86 4 1.86
13 0.648 0.726 0.447- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.75
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.71 28 1.78
17 0.277 0.520 0.177- 33 0.98 7 1.65
18 0.305 0.512 0.348- 9 1.64 7 1.65
19 0.189 0.563 0.144- 40 0.97 8 1.68
20 0.129 0.596 0.268- 41 0.97 8 1.67
21 0.604 0.584 0.341- 54 0.98 12 1.66
22 0.632 0.500 0.470- 12 1.64 14 1.64
23 0.644 0.714 0.337- 61 0.97 13 1.68
24 0.694 0.769 0.463- 62 0.97 13 1.66
25 0.390 0.476 0.395- 10 1.74 11 1.75 9 1.75
26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.344- 51 1.01 50 1.03 10 1.74
28 0.595 0.370 0.459- 14 1.74 15 1.75 16 1.78
29 0.605 0.385 0.653- 69 1.02 70 1.02 16 1.71
30 0.610 0.258 0.333- 72 1.01 71 1.02 15 1.73
31 0.200 0.499 0.377- 1 1.10
32 0.220 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.295 0.377 0.245- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.198- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.293- 20 0.97
42 0.373 0.561 0.265- 9 1.48
43 0.355 0.599 0.416- 9 1.50
44 0.470 0.427 0.403- 10 1.48
45 0.445 0.451 0.253- 10 1.51
46 0.339 0.373 0.439- 11 1.49
47 0.410 0.388 0.517- 11 1.50
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.608- 26 1.02
50 0.489 0.566 0.311- 27 1.03
51 0.461 0.580 0.404- 27 1.01
52 0.647 0.641 0.566- 4 1.11
53 0.687 0.623 0.481- 4 1.10
54 0.618 0.624 0.315- 21 0.98
55 0.558 0.576 0.580- 5 1.09
56 0.540 0.538 0.478- 5 1.10
57 0.540 0.628 0.489- 5 1.12
58 0.598 0.826 0.463- 6 1.10
59 0.601 0.781 0.565- 6 1.10
60 0.567 0.752 0.477- 6 1.10
61 0.651 0.752 0.298- 23 0.97
62 0.695 0.803 0.509- 24 0.97
63 0.652 0.417 0.345- 14 1.50
64 0.680 0.401 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.50
66 0.567 0.364 0.291- 15 1.49
67 0.532 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.667- 29 1.02
70 0.632 0.356 0.667- 29 1.02
71 0.634 0.269 0.288- 30 1.02
72 0.619 0.219 0.373- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.211340190 0.527644810 0.318796800
0.262888240 0.396755240 0.271694350
0.132883070 0.456400760 0.221060510
0.652270880 0.639751100 0.492900590
0.558009180 0.580542230 0.507153950
0.599231930 0.775763870 0.491828920
0.264953180 0.489885450 0.277356310
0.164537860 0.535787470 0.238394590
0.355835250 0.540269550 0.353783830
0.442874310 0.473569170 0.348283390
0.370550230 0.422391560 0.477946550
0.612765750 0.575506130 0.449731140
0.647536620 0.726031200 0.447463060
0.640636560 0.421961400 0.442736130
0.575099900 0.321374060 0.371107750
0.569960880 0.365717560 0.566987800
0.276820220 0.519756070 0.177453070
0.304502360 0.512162650 0.347879530
0.188623960 0.562611380 0.143897890
0.129078340 0.596410200 0.267838150
0.604010610 0.584156360 0.340899350
0.632221020 0.500496930 0.470344160
0.644149490 0.713720980 0.337021000
0.694393250 0.768968670 0.462548280
0.389798030 0.476259400 0.394843800
0.341365390 0.459903370 0.563945770
0.459177830 0.557040950 0.344394040
0.594605870 0.370429830 0.459222940
0.605107260 0.385108110 0.653318610
0.609591570 0.258129460 0.333090750
0.199711210 0.499461470 0.377391820
0.219569890 0.578422880 0.342387890
0.252098540 0.543287200 0.148248180
0.257444880 0.373162390 0.337064150
0.294551070 0.377249320 0.244902080
0.236168010 0.380171010 0.226463620
0.106467620 0.463189570 0.170986980
0.117180470 0.439382720 0.283288790
0.154829120 0.416004840 0.197677100
0.169896370 0.585634890 0.101424310
0.100795820 0.582995940 0.292727710
0.372515680 0.560542350 0.264839340
0.355163150 0.598790310 0.415970870
0.469542460 0.426694750 0.403000790
0.445325630 0.450669980 0.252730690
0.339320670 0.372785810 0.438515660
0.410434080 0.388401380 0.517010520
0.309727420 0.476393260 0.552346340
0.356880690 0.491136180 0.607506810
0.488661910 0.566290770 0.310924040
0.460553190 0.580117300 0.404353830
0.646947020 0.640722080 0.565841920
0.686851790 0.623060420 0.481226110
0.618249330 0.623738260 0.314659930
0.558331000 0.575652350 0.579698860
0.539880460 0.538031400 0.478263610
0.540273870 0.627615260 0.488907370
0.598398400 0.826146210 0.462802180
0.601466940 0.781407420 0.564709970
0.566920350 0.752016970 0.477455760
0.650724060 0.751568520 0.298370620
0.694677950 0.802758960 0.509337020
0.651672510 0.416964590 0.345493680
0.679563730 0.400837580 0.497469490
0.533148840 0.289177230 0.403753870
0.566727670 0.363884800 0.291228660
0.532297500 0.414194750 0.574101380
0.553464280 0.295953000 0.577638800
0.611507360 0.433907460 0.667434240
0.632367830 0.356340140 0.666868770
0.634010490 0.268681540 0.288043240
0.618539290 0.219353720 0.372818160
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)
0.21134019 0.52764481 0.31879680
0.26288824 0.39675524 0.27169435
0.13288307 0.45640076 0.22106051
0.65227088 0.63975110 0.49290059
0.55800918 0.58054223 0.50715395
0.59923193 0.77576387 0.49182892
0.26495318 0.48988545 0.27735631
0.16453786 0.53578747 0.23839459
0.35583525 0.54026955 0.35378383
0.44287431 0.47356917 0.34828339
0.37055023 0.42239156 0.47794655
0.61276575 0.57550613 0.44973114
0.64753662 0.72603120 0.44746306
0.64063656 0.42196140 0.44273613
0.57509990 0.32137406 0.37110775
0.56996088 0.36571756 0.56698780
0.27682022 0.51975607 0.17745307
0.30450236 0.51216265 0.34787953
0.18862396 0.56261138 0.14389789
0.12907834 0.59641020 0.26783815
0.60401061 0.58415636 0.34089935
0.63222102 0.50049693 0.47034416
0.64414949 0.71372098 0.33702100
0.69439325 0.76896867 0.46254828
0.38979803 0.47625940 0.39484380
0.34136539 0.45990337 0.56394577
0.45917783 0.55704095 0.34439404
0.59460587 0.37042983 0.45922294
0.60510726 0.38510811 0.65331861
0.60959157 0.25812946 0.33309075
0.19971121 0.49946147 0.37739182
0.21956989 0.57842288 0.34238789
0.25209854 0.54328720 0.14824818
0.25744488 0.37316239 0.33706415
0.29455107 0.37724932 0.24490208
0.23616801 0.38017101 0.22646362
0.10646762 0.46318957 0.17098698
0.11718047 0.43938272 0.28328879
0.15482912 0.41600484 0.19767710
0.16989637 0.58563489 0.10142431
0.10079582 0.58299594 0.29272771
0.37251568 0.56054235 0.26483934
0.35516315 0.59879031 0.41597087
0.46954246 0.42669475 0.40300079
0.44532563 0.45066998 0.25273069
0.33932067 0.37278581 0.43851566
0.41043408 0.38840138 0.51701052
0.30972742 0.47639326 0.55234634
0.35688069 0.49113618 0.60750681
0.48866191 0.56629077 0.31092404
0.46055319 0.58011730 0.40435383
0.64694702 0.64072208 0.56584192
0.68685179 0.62306042 0.48122611
0.61824933 0.62373826 0.31465993
0.55833100 0.57565235 0.57969886
0.53988046 0.53803140 0.47826361
0.54027387 0.62761526 0.48890737
0.59839840 0.82614621 0.46280218
0.60146694 0.78140742 0.56470997
0.56692035 0.75201697 0.47745576
0.65072406 0.75156852 0.29837062
0.69467795 0.80275896 0.50933702
0.65167251 0.41696459 0.34549368
0.67956373 0.40083758 0.49746949
0.53314884 0.28917723 0.40375387
0.56672767 0.36388480 0.29122866
0.53229750 0.41419475 0.57410138
0.55346428 0.29595300 0.57763880
0.61150736 0.43390746 0.66743424
0.63236783 0.35634014 0.66686877
0.63401049 0.26868154 0.28804324
0.61853929 0.21935372 0.37281816
position of ions in cartesian coordinates (Angst):
6.34020570 10.55289620 4.78195200
7.88664720 7.93510480 4.07541525
3.98649210 9.12801520 3.31590765
19.56812640 12.79502200 7.39350885
16.74027540 11.61084460 7.60730925
17.97695790 15.51527740 7.37743380
7.94859540 9.79770900 4.16034465
4.93613580 10.71574940 3.57591885
10.67505750 10.80539100 5.30675745
13.28622930 9.47138340 5.22425085
11.11650690 8.44783120 7.16919825
18.38297250 11.51012260 6.74596710
19.42609860 14.52062400 6.71194590
19.21909680 8.43922800 6.64104195
17.25299700 6.42748120 5.56661625
17.09882640 7.31435120 8.50481700
8.30460660 10.39512140 2.66179605
9.13507080 10.24325300 5.21819295
5.65871880 11.25222760 2.15846835
3.87235020 11.92820400 4.01757225
18.12031830 11.68312720 5.11349025
18.96663060 10.00993860 7.05516240
19.32448470 14.27441960 5.05531500
20.83179750 15.37937340 6.93822420
11.69394090 9.52518800 5.92265700
10.24096170 9.19806740 8.45918655
13.77533490 11.14081900 5.16591060
17.83817610 7.40859660 6.88834410
18.15321780 7.70216220 9.79977915
18.28774710 5.16258920 4.99636125
5.99133630 9.98922940 5.66087730
6.58709670 11.56845760 5.13581835
7.56295620 10.86574400 2.22372270
7.72334640 7.46324780 5.05596225
8.83653210 7.54498640 3.67353120
7.08504030 7.60342020 3.39695430
3.19402860 9.26379140 2.56480470
3.51541410 8.78765440 4.24933185
4.64487360 8.32009680 2.96515650
5.09689110 11.71269780 1.52136465
3.02387460 11.65991880 4.39091565
11.17547040 11.21084700 3.97259010
10.65489450 11.97580620 6.23956305
14.08627380 8.53389500 6.04501185
13.35976890 9.01339960 3.79096035
10.17962010 7.45571620 6.57773490
12.31302240 7.76802760 7.75515780
9.29182260 9.52786520 8.28519510
10.70642070 9.82272360 9.11260215
14.65985730 11.32581540 4.66386060
13.81659570 11.60234600 6.06530745
19.40841060 12.81444160 8.48762880
20.60555370 12.46120840 7.21839165
18.54747990 12.47476520 4.71989895
16.74993000 11.51304700 8.69548290
16.19641380 10.76062800 7.17395415
16.20821610 12.55230520 7.33361055
17.95195200 16.52292420 6.94203270
18.04400820 15.62814840 8.47064955
17.00761050 15.04033940 7.16183640
19.52172180 15.03137040 4.47555930
20.84033850 16.05517920 7.64005530
19.55017530 8.33929180 5.18240520
20.38691190 8.01675160 7.46204235
15.99446520 5.78354460 6.05630805
17.00183010 7.27769600 4.36842990
15.96892500 8.28389500 8.61152070
16.60392840 5.91906000 8.66458200
18.34522080 8.67814920 10.01151360
18.97103490 7.12680280 10.00303155
19.02031470 5.37363080 4.32064860
18.55617870 4.38707440 5.59227240
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2382
Maximum index for augmentation-charges 1420 (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) : 0.1448031E+04 (-0.4421018E+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 = 14375.73442050
-Hartree energ DENC = -19893.43671373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88762006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01666585
eigenvalues EBANDS = -1104.02060371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.03134115 eV
energy without entropy = 1448.01467530 energy(sigma->0) = 1448.02578587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217161E+04 (-0.1139921E+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 = 14375.73442050
-Hartree energ DENC = -19893.43671373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88762006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05049402
eigenvalues EBANDS = -2321.21545068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.87032236 eV
energy without entropy = 230.81982834 energy(sigma->0) = 230.85349102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5952262E+03 (-0.5919722E+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 = 14375.73442050
-Hartree energ DENC = -19893.43671373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88762006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03242779
eigenvalues EBANDS = -2916.42359870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.35589189 eV
energy without entropy = -364.38831968 energy(sigma->0) = -364.36670116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6896704E+02 (-0.6871547E+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 = 14375.73442050
-Hartree energ DENC = -19893.43671373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88762006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03660014
eigenvalues EBANDS = -2985.39481445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32293530 eV
energy without entropy = -433.35953543 energy(sigma->0) = -433.33513534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1547475E+01 (-0.1544945E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2804392 magnetization
Broyden mixing:
rms(total) = 0.42649E+01 rms(broyden)= 0.42625E+01
rms(prec ) = 0.44250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -19893.43671373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88762006
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03733475
eigenvalues EBANDS = -2986.94302388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87041011 eV
energy without entropy = -434.90774486 energy(sigma->0) = -434.88285503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593049E+02 (-0.1488016E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3789621 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20322.04423112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19119658
PAW double counting = 10134.39788234 -9988.90681613
entropy T*S EENTRO = 0.03108558
eigenvalues EBANDS = -2532.58516391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93992056 eV
energy without entropy = -388.97100613 energy(sigma->0) = -388.95028241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3477544E+01 (-0.1296656E+01)
number of electron 184.0000032 magnetization
augmentation part 6.0915856 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
1.2910 1.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20464.21878469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37754260
PAW double counting = 15031.18245184 -14886.40232769
entropy T*S EENTRO = 0.01875622
eigenvalues EBANDS = -2394.39614068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46237631 eV
energy without entropy = -385.48113253 energy(sigma->0) = -385.46862838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1469106E+01 (-0.1910479E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1853357 magnetization
Broyden mixing:
rms(total) = 0.42571E+00 rms(broyden)= 0.42566E+00
rms(prec ) = 0.44482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.2797 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20538.14213291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40054992
PAW double counting = 17274.38196152 -17129.81645014
entropy T*S EENTRO = 0.03014688
eigenvalues EBANDS = -2322.82347118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99326982 eV
energy without entropy = -384.02341670 energy(sigma->0) = -384.00331878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5482905E+00 (-0.1023314E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1595567 magnetization
Broyden mixing:
rms(total) = 0.99460E-01 rms(broyden)= 0.99343E-01
rms(prec ) = 0.11967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
2.3211 1.0380 1.0380 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20621.50638684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55059841
PAW double counting = 18953.39592034 -18809.12908485
entropy T*S EENTRO = 0.02114742
eigenvalues EBANDS = -2242.75329993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44497935 eV
energy without entropy = -383.46612678 energy(sigma->0) = -383.45202849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6533055E-01 (-0.1011671E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1476397 magnetization
Broyden mixing:
rms(total) = 0.94775E-01 rms(broyden)= 0.94705E-01
rms(prec ) = 0.11216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
2.3007 1.1518 0.9861 0.8976 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20640.85048920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08987609
PAW double counting = 19036.35041317 -18892.05827796
entropy T*S EENTRO = 0.04232528
eigenvalues EBANDS = -2223.92962228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37964880 eV
energy without entropy = -383.42197408 energy(sigma->0) = -383.39375723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.9168420E-02 (-0.4048293E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1452134 magnetization
Broyden mixing:
rms(total) = 0.96541E-01 rms(broyden)= 0.96306E-01
rms(prec ) = 0.11290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.1819 1.6524 1.0641 1.0641 0.6256 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20650.89673887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24411496
PAW double counting = 19030.43564823 -18886.09826477
entropy T*S EENTRO = 0.03731408
eigenvalues EBANDS = -2214.06868011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37048038 eV
energy without entropy = -383.40779446 energy(sigma->0) = -383.38291841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3294982E-01 (-0.1410918E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1485269 magnetization
Broyden mixing:
rms(total) = 0.82614E-01 rms(broyden)= 0.82450E-01
rms(prec ) = 0.95057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
2.0113 2.0113 1.0946 1.0946 0.6881 0.4148 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20665.32763177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47611240
PAW double counting = 19014.65609431 -18870.26908451
entropy T*S EENTRO = 0.04184100
eigenvalues EBANDS = -2199.89098809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33753056 eV
energy without entropy = -383.37937156 energy(sigma->0) = -383.35147756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8449840E-02 (-0.9840057E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1443805 magnetization
Broyden mixing:
rms(total) = 0.70245E-01 rms(broyden)= 0.70114E-01
rms(prec ) = 0.83561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.4924 2.4924 1.1220 1.1220 0.9447 0.6539 0.6539 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20672.06584810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58929079
PAW double counting = 19011.43409334 -18867.02874250
entropy T*S EENTRO = 0.04137786
eigenvalues EBANDS = -2193.27537821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32908072 eV
energy without entropy = -383.37045858 energy(sigma->0) = -383.34287334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1691826E-01 (-0.6132327E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1419926 magnetization
Broyden mixing:
rms(total) = 0.28029E-01 rms(broyden)= 0.27722E-01
rms(prec ) = 0.37166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
2.6424 2.6424 1.1407 1.1407 0.9840 0.7908 0.6561 0.6561 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20693.32461062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93774323
PAW double counting = 19000.40870427 -18855.96097290
entropy T*S EENTRO = 0.04079243
eigenvalues EBANDS = -2172.38994497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31216246 eV
energy without entropy = -383.35295489 energy(sigma->0) = -383.32575994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3266015E-02 (-0.2547346E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1396193 magnetization
Broyden mixing:
rms(total) = 0.30034E-01 rms(broyden)= 0.29977E-01
rms(prec ) = 0.37200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
2.8984 2.6029 1.1720 1.1720 0.9596 0.9596 0.6201 0.6201 0.6523 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20702.44500502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06296067
PAW double counting = 18995.95551873 -18851.49933708
entropy T*S EENTRO = 0.04004233
eigenvalues EBANDS = -2163.40573419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31542848 eV
energy without entropy = -383.35547080 energy(sigma->0) = -383.32877592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4792803E-02 (-0.9526147E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1399070 magnetization
Broyden mixing:
rms(total) = 0.12871E-01 rms(broyden)= 0.12773E-01
rms(prec ) = 0.19373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
3.5709 2.4738 1.4227 1.2196 1.2196 0.8764 0.8485 0.8485 0.6210 0.6210
0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20709.43753236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12381274
PAW double counting = 18979.38640780 -18834.92266403
entropy T*S EENTRO = 0.04004320
eigenvalues EBANDS = -2156.48641473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32022128 eV
energy without entropy = -383.36026448 energy(sigma->0) = -383.33356901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1213952E-01 (-0.4591855E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1391572 magnetization
Broyden mixing:
rms(total) = 0.12207E-01 rms(broyden)= 0.12193E-01
rms(prec ) = 0.15345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
4.2335 2.4914 2.0864 0.6173 0.6173 1.1424 1.1424 1.0107 1.0107 0.7722
0.7722 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20721.13727306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22116309
PAW double counting = 18961.71696651 -18817.24495582
entropy T*S EENTRO = 0.03970905
eigenvalues EBANDS = -2144.90409667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33236080 eV
energy without entropy = -383.37206985 energy(sigma->0) = -383.34559715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9430320E-02 (-0.2628948E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1391895 magnetization
Broyden mixing:
rms(total) = 0.53657E-02 rms(broyden)= 0.53438E-02
rms(prec ) = 0.74741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
5.2438 2.4208 2.4208 1.2249 1.2249 0.6174 0.6174 1.0489 0.9742 0.9742
0.7818 0.7818 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20726.99598042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24631865
PAW double counting = 18953.13839447 -18808.66391979
entropy T*S EENTRO = 0.03935730
eigenvalues EBANDS = -2139.08208741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34179112 eV
energy without entropy = -383.38114842 energy(sigma->0) = -383.35491022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8105019E-02 (-0.8462513E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1391061 magnetization
Broyden mixing:
rms(total) = 0.37491E-02 rms(broyden)= 0.37455E-02
rms(prec ) = 0.50102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
5.8769 2.8215 2.4360 1.3710 1.3710 1.1434 1.0298 1.0298 0.6175 0.6175
0.8043 0.8043 0.7726 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20730.26219691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25399869
PAW double counting = 18953.43189263 -18808.95619008
entropy T*S EENTRO = 0.03941525
eigenvalues EBANDS = -2135.83294182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34989614 eV
energy without entropy = -383.38931140 energy(sigma->0) = -383.36303456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7076713E-02 (-0.3325259E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1388373 magnetization
Broyden mixing:
rms(total) = 0.29195E-02 rms(broyden)= 0.29186E-02
rms(prec ) = 0.37099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
6.3773 2.9094 2.3994 1.6004 1.3660 1.3660 1.1183 1.1183 0.6172 0.6172
0.8558 0.8558 0.8168 0.8168 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20731.83521292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25005243
PAW double counting = 18958.56568351 -18814.09070581
entropy T*S EENTRO = 0.03941380
eigenvalues EBANDS = -2134.26232997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35697285 eV
energy without entropy = -383.39638666 energy(sigma->0) = -383.37011079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5472946E-02 (-0.3073139E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1388820 magnetization
Broyden mixing:
rms(total) = 0.13919E-02 rms(broyden)= 0.13877E-02
rms(prec ) = 0.19701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
7.3372 3.6842 2.3633 2.3633 1.2274 1.2274 0.6172 0.6172 1.1153 1.1153
0.9998 0.8820 0.8820 0.8014 0.8014 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20732.60221518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24295009
PAW double counting = 18962.90727832 -18818.43111404
entropy T*S EENTRO = 0.03931567
eigenvalues EBANDS = -2133.49478677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36244580 eV
energy without entropy = -383.40176147 energy(sigma->0) = -383.37555102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3479240E-02 (-0.1933238E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1387460 magnetization
Broyden mixing:
rms(total) = 0.17594E-02 rms(broyden)= 0.17576E-02
rms(prec ) = 0.20216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6308
7.4673 3.7410 2.3441 2.3441 1.3335 1.3335 1.1436 1.1436 0.6172 0.6172
1.0414 1.0414 0.8076 0.8076 0.8332 0.8332 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.07974150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23706243
PAW double counting = 18965.93651572 -18821.46047114
entropy T*S EENTRO = 0.03927110
eigenvalues EBANDS = -2133.01468775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36592504 eV
energy without entropy = -383.40519614 energy(sigma->0) = -383.37901541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8175732E-03 (-0.3562794E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1386645 magnetization
Broyden mixing:
rms(total) = 0.87571E-03 rms(broyden)= 0.87466E-03
rms(prec ) = 0.10887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6867
7.8614 4.2298 2.5084 2.5084 1.5394 1.5394 1.1337 1.1337 0.6172 0.6172
1.0148 1.0148 0.9742 0.9742 0.7994 0.7994 0.8215 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.13724905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23621382
PAW double counting = 18964.86693488 -18820.39099024
entropy T*S EENTRO = 0.03929086
eigenvalues EBANDS = -2132.95706898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36674261 eV
energy without entropy = -383.40603347 energy(sigma->0) = -383.37983957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1118991E-02 (-0.6118842E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1386522 magnetization
Broyden mixing:
rms(total) = 0.91698E-03 rms(broyden)= 0.91377E-03
rms(prec ) = 0.10323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
8.0379 4.7706 2.5844 2.5844 1.6221 1.6221 1.0534 1.0534 1.2356 1.0934
1.0934 0.6172 0.6172 0.8332 0.8332 0.8436 0.8092 0.8092 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.18625263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23361002
PAW double counting = 18964.02804883 -18819.55211178
entropy T*S EENTRO = 0.03931105
eigenvalues EBANDS = -2132.90659319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36786161 eV
energy without entropy = -383.40717266 energy(sigma->0) = -383.38096529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3195976E-03 (-0.8479802E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1386327 magnetization
Broyden mixing:
rms(total) = 0.66668E-03 rms(broyden)= 0.66660E-03
rms(prec ) = 0.75214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
8.3752 5.0128 2.7356 2.7079 1.8533 1.6083 1.1798 1.1798 0.2742 0.6172
0.6172 1.2667 1.0897 1.0897 0.9749 0.9749 0.8081 0.8081 0.8267 0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.23085285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23395974
PAW double counting = 18964.08284244 -18819.60699939
entropy T*S EENTRO = 0.03929815
eigenvalues EBANDS = -2132.86255539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36818120 eV
energy without entropy = -383.40747935 energy(sigma->0) = -383.38128059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2461900E-03 (-0.1848584E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1387313 magnetization
Broyden mixing:
rms(total) = 0.39014E-03 rms(broyden)= 0.38859E-03
rms(prec ) = 0.42978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
8.4051 5.3854 2.9410 2.4898 2.1354 1.1856 1.1856 1.3402 1.3402 0.2742
0.6172 0.6172 1.1805 1.1805 0.9289 0.9289 0.8043 0.8043 0.8507 0.8507
0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.26587096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23368240
PAW double counting = 18963.42895308 -18818.95298055
entropy T*S EENTRO = 0.03927667
eigenvalues EBANDS = -2132.82761413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36842739 eV
energy without entropy = -383.40770406 energy(sigma->0) = -383.38151962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5715652E-04 (-0.2177146E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1387078 magnetization
Broyden mixing:
rms(total) = 0.21290E-03 rms(broyden)= 0.21282E-03
rms(prec ) = 0.25535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
8.5575 5.6333 3.1783 2.5099 1.9898 1.9898 1.2491 1.2491 0.2742 0.6172
0.6172 1.1922 1.1922 1.2038 1.2038 0.9316 0.9316 0.8074 0.8074 0.8580
0.8580 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.26689873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23387085
PAW double counting = 18963.61634426 -18819.14053989
entropy T*S EENTRO = 0.03928192
eigenvalues EBANDS = -2132.82666906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36848455 eV
energy without entropy = -383.40776647 energy(sigma->0) = -383.38157852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8155526E-04 (-0.3893001E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1386535 magnetization
Broyden mixing:
rms(total) = 0.19773E-03 rms(broyden)= 0.19730E-03
rms(prec ) = 0.21997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7505
8.5576 5.9903 3.3523 2.3665 2.3665 1.7897 1.1251 1.1251 1.4507 0.2742
0.6172 0.6172 1.2975 1.0913 1.0913 1.0192 1.0192 0.8354 0.8354 0.8285
0.8285 0.9434 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.27841195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23384047
PAW double counting = 18963.62212137 -18819.14632705
entropy T*S EENTRO = 0.03927820
eigenvalues EBANDS = -2132.81519325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36856610 eV
energy without entropy = -383.40784431 energy(sigma->0) = -383.38165884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2751806E-04 (-0.8234198E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1386554 magnetization
Broyden mixing:
rms(total) = 0.17271E-03 rms(broyden)= 0.17258E-03
rms(prec ) = 0.19579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7825
8.6780 6.1398 3.7129 2.3978 2.3978 1.8583 1.8583 1.2228 1.2228 1.1756
1.1756 0.2742 0.6172 0.6172 1.1795 1.0547 1.0547 0.9482 0.9482 0.9957
0.8048 0.8048 0.8209 0.8209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.28260061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23373045
PAW double counting = 18963.65605855 -18819.18021671
entropy T*S EENTRO = 0.03927371
eigenvalues EBANDS = -2132.81096511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36859362 eV
energy without entropy = -383.40786733 energy(sigma->0) = -383.38168486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2866223E-04 (-0.2392283E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1387114 magnetization
Broyden mixing:
rms(total) = 0.28362E-03 rms(broyden)= 0.28352E-03
rms(prec ) = 0.30008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
8.7686 6.3938 4.1201 2.6721 2.4332 2.0549 1.6305 1.1187 1.1187 0.2742
0.6172 0.6172 1.0973 1.0973 1.1084 1.1084 1.1513 1.1513 1.0691 0.8564
0.8564 0.8137 0.8137 0.8168 0.8168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.28890055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23356426
PAW double counting = 18963.61914580 -18819.14321533
entropy T*S EENTRO = 0.03927051
eigenvalues EBANDS = -2132.80461308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36862228 eV
energy without entropy = -383.40789279 energy(sigma->0) = -383.38171245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9122678E-05 (-0.6065188E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1387114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.73442050
-Hartree energ DENC = -20733.29401053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23369587
PAW double counting = 18963.65788628 -18819.18201617
entropy T*S EENTRO = 0.03927512
eigenvalues EBANDS = -2132.79958808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36863141 eV
energy without entropy = -383.40790653 energy(sigma->0) = -383.38172312
--------------------------------------------------------------------------------------------------------
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 -57.5196 2 -57.3789 3 -57.9503 4 -57.6820 5 -57.5254
6 -58.0501 7 -93.0104 8 -93.4801 9 -92.9621 10 -92.7164
11 -92.7390 12 -93.1555 13 -93.6052 14 -93.2044 15 -92.8216
16 -92.9588 17 -79.3274 18 -79.6838 19 -80.3910 20 -80.1823
21 -79.5596 22 -79.8950 23 -80.4739 24 -80.3090 25 -71.9363
26 -72.2018 27 -72.0852 28 -72.0024 29 -72.4974 30 -72.2723
31 -41.6824 32 -41.5705 33 -43.3684 34 -41.1674 35 -41.1166
36 -41.2329 37 -41.7626 38 -41.8116 39 -41.7243 40 -44.7643
41 -44.6825 42 -39.6512 43 -39.6820 44 -39.7508 45 -39.6379
46 -39.6847 47 -39.7488 48 -42.8661 49 -42.9151 50 -42.5925
51 -42.8728 52 -41.8214 53 -41.7267 54 -43.5826 55 -41.4532
56 -41.3455 57 -41.2992 58 -41.8572 59 -41.8709 60 -41.7908
61 -44.7592 62 -44.6896 63 -39.9183 64 -39.9299 65 -39.8102
66 -39.8186 67 -39.8504 68 -39.9642 69 -43.1938 70 -43.1630
71 -42.9773 72 -43.0457
E-fermi : -5.1700 XC(G=0): -1.0334 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0341 2.00000
2 -24.9643 2.00000
3 -24.4942 2.00000
4 -24.4169 2.00000
5 -24.2141 2.00000
6 -24.0358 2.00000
7 -23.7077 2.00000
8 -23.5122 2.00000
9 -20.6764 2.00000
10 -20.4907 2.00000
11 -20.4017 2.00000
12 -20.2648 2.00000
13 -19.5937 2.00000
14 -19.4889 2.00000
15 -17.3259 2.00000
16 -17.2188 2.00000
17 -16.8460 2.00000
18 -16.6782 2.00000
19 -16.4007 2.00000
20 -16.2392 2.00000
21 -13.7407 2.00000
22 -13.5583 2.00000
23 -13.4082 2.00000
24 -13.1922 2.00000
25 -12.8455 2.00000
26 -12.7637 2.00000
27 -12.5274 2.00000
28 -12.4527 2.00000
29 -12.2989 2.00000
30 -12.0668 2.00000
31 -11.7821 2.00000
32 -11.5871 2.00000
33 -11.5497 2.00000
34 -11.4149 2.00000
35 -11.2592 2.00000
36 -11.0760 2.00000
37 -10.6192 2.00000
38 -10.5017 2.00000
39 -10.3032 2.00000
40 -10.1588 2.00000
41 -10.0252 2.00000
42 -9.9124 2.00000
43 -9.8703 2.00000
44 -9.7750 2.00000
45 -9.6920 2.00000
46 -9.6512 2.00000
47 -9.5267 2.00000
48 -9.5087 2.00000
49 -9.3909 2.00000
50 -9.3830 2.00000
51 -9.2510 2.00000
52 -9.2448 2.00000
53 -9.0972 2.00000
54 -9.0664 2.00000
55 -9.0297 2.00000
56 -8.8796 2.00000
57 -8.8374 2.00000
58 -8.6916 2.00000
59 -8.6417 2.00000
60 -8.5995 2.00000
61 -8.5037 2.00000
62 -8.4193 2.00000
63 -8.2724 2.00000
64 -8.1815 2.00000
65 -8.1314 2.00000
66 -8.0174 2.00000
67 -7.9380 2.00000
68 -7.8699 2.00000
69 -7.8485 2.00000
70 -7.7581 2.00000
71 -7.5744 2.00000
72 -7.4801 2.00000
73 -7.4748 2.00000
74 -7.3220 2.00000
75 -7.2614 2.00000
76 -7.1046 2.00000
77 -7.0687 2.00000
78 -6.9631 2.00000
79 -6.9091 2.00000
80 -6.8064 2.00000
81 -6.7941 2.00000
82 -6.6961 2.00000
83 -6.6824 2.00000
84 -6.5206 2.00000
85 -6.1584 2.00000
86 -6.0750 2.00000
87 -5.9002 2.00000
88 -5.7998 2.00008
89 -5.6315 2.00524
90 -5.3964 2.06790
91 -5.3416 2.00678
92 -5.3101 1.92000
93 -0.8525 -0.00000
94 -0.7316 -0.00000
95 -0.4389 -0.00000
96 -0.3174 -0.00000
97 -0.2089 -0.00000
98 -0.1334 -0.00000
99 -0.0385 -0.00000
100 -0.0043 -0.00000
101 0.1661 0.00000
102 0.2192 0.00000
103 0.2574 0.00000
104 0.3480 0.00000
105 0.3824 0.00000
106 0.3882 0.00000
107 0.4974 0.00000
108 0.5105 0.00000
109 0.5427 0.00000
110 0.6084 0.00000
111 0.6248 0.00000
112 0.6556 0.00000
113 0.6845 0.00000
114 0.7071 0.00000
115 0.7568 0.00000
116 0.7740 0.00000
117 0.8067 0.00000
118 0.8181 0.00000
119 0.8421 0.00000
120 0.8684 0.00000
121 0.8946 0.00000
122 0.9154 0.00000
123 0.9530 0.00000
124 1.0447 0.00000
125 1.0621 0.00000
126 1.0752 0.00000
127 1.1008 0.00000
128 1.1089 0.00000
129 1.1570 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.993 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.313 0.002 -0.003 8.439 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.427
-0.004 -0.005 8.439 -0.003 0.005 -18.648 0.005 -0.010
-0.010 -0.014 -0.003 8.434 -0.002 0.005 -18.639 0.003
0.003 0.005 0.005 -0.002 8.427 -0.010 0.003 -18.625
total augmentation occupancy for first ion, spin component: 1
7.293 -3.097 0.099 0.203 -0.035 0.015 0.032 -0.006
-3.097 1.342 -0.075 -0.159 0.034 -0.008 -0.018 0.004
0.099 -0.075 1.594 -0.001 -0.005 0.138 -0.003 0.006
0.203 -0.159 -0.001 1.590 0.001 -0.003 0.132 -0.002
-0.035 0.034 -0.005 0.001 1.607 0.006 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4910.56425 4008.27195 5456.88560 622.75929 -459.73451 1295.40639
Hartree 6900.69170 6128.80770 7703.80609 538.17757 -392.35042 1260.34626
E(xc) -723.84798 -724.15460 -723.99436 0.18448 -0.27922 -0.18279
Local -13800.12479-12126.44280-15131.11909 -1156.38139 832.04250 -2560.21538
n-local -65.23848 -61.56867 -64.00823 -0.24342 0.13539 -1.25115
augment 10.87191 10.13224 9.98815 -0.28264 1.42686 -0.00131
Kinetic 2745.58535 2741.47171 2723.82109 -2.95129 18.35099 7.37380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7353043 -10.7197102 -11.8580074 1.2626028 -0.4084111 1.4758132
in kB -1.5550563 -1.9083196 -2.1109590 0.2247682 -0.0727052 0.2627238
external PRESSURE = -1.8581116 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.316E+02 -.885E+02 0.875E+02 0.333E+02 0.947E+02 -.924E+02 -.166E+01 -.624E+01 0.506E+01 0.138E-05 -.608E-04 -.215E-04
-.368E+02 -.878E+02 -.732E+02 0.371E+02 0.934E+02 0.789E+02 -.315E+00 -.570E+01 -.581E+01 -.665E-05 -.992E-04 -.512E-04
-.463E+02 0.149E+02 0.516E+02 0.470E+02 -.151E+02 -.545E+02 -.678E+00 0.155E+00 0.297E+01 -.838E-05 -.339E-04 0.276E-05
-.712E+02 0.265E+02 -.192E+02 0.737E+02 -.275E+02 0.209E+02 -.244E+01 0.866E+00 -.171E+01 -.204E-04 -.522E-04 -.125E-04
0.368E+02 0.440E+02 0.753E-01 -.393E+02 -.453E+02 0.882E+00 0.260E+01 0.134E+01 -.947E+00 0.375E-04 0.158E-04 0.119E-04
0.641E+01 0.126E+01 0.525E+02 -.694E+01 0.521E+00 -.549E+02 0.555E+00 -.176E+01 0.250E+01 0.353E-04 -.112E-04 0.311E-04
0.367E+02 -.210E+01 -.279E+02 -.390E+02 0.407E+01 0.281E+02 0.236E+01 -.198E+01 -.218E+00 0.257E-04 -.175E-04 -.975E-05
0.174E+02 0.577E+02 -.246E+02 -.185E+02 -.606E+02 0.250E+02 0.108E+01 0.290E+01 -.344E+00 0.333E-04 0.194E-04 -.381E-04
-.282E+02 -.577E+02 -.546E+02 0.295E+02 0.647E+02 0.562E+02 -.130E+01 -.692E+01 -.158E+01 0.149E-04 0.504E-04 0.611E-05
-.761E+02 0.567E+02 -.451E+02 0.816E+02 -.607E+02 0.466E+02 -.566E+01 0.405E+01 -.150E+01 0.564E-04 -.390E-04 -.208E-04
-.697E+02 0.122E+02 0.655E+02 0.747E+02 -.108E+02 -.703E+02 -.507E+01 -.146E+01 0.483E+01 -.402E-04 0.440E-04 0.547E-04
-.338E+02 0.847E+02 -.316E+02 0.357E+02 -.904E+02 0.359E+02 -.185E+01 0.560E+01 -.421E+01 -.255E-04 0.942E-04 0.146E-06
-----------------------------------------------------------------------------------------------
0.330E+02 -.550E+02 -.331E+02 -.497E-13 0.000E+00 -.206E-12 -.330E+02 0.550E+02 0.331E+02 0.132E-02 -.177E-02 -.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34021 10.55290 4.78195 0.010361 -0.015908 -0.079886
7.88665 7.93510 4.07542 0.058684 -0.106495 0.006043
3.98649 9.12802 3.31591 -0.010342 -0.010962 -0.069259
19.56813 12.79502 7.39351 0.089250 0.081306 0.122757
16.74028 11.61084 7.60731 -0.271255 0.401593 -0.483081
17.97696 15.51528 7.37743 0.023619 -0.137702 0.019481
7.94860 9.79771 4.16034 -0.088141 -0.044026 -0.043736
4.93614 10.71575 3.57592 0.013130 0.193129 0.007012
10.67506 10.80539 5.30676 0.135838 0.109070 0.044489
13.28623 9.47138 5.22425 -0.061905 0.334608 -0.310389
11.11651 8.44783 7.16920 -0.017336 -0.078195 0.235857
18.38297 11.51012 6.74597 -0.257770 0.177025 -0.155464
19.42610 14.52062 6.71195 -0.071864 -0.050058 -0.115733
19.21910 8.43923 6.64104 -0.037817 -0.054903 -0.199741
17.25300 6.42748 5.56662 -0.083096 -0.225436 -0.182110
17.09883 7.31435 8.50482 -0.092767 0.005742 -0.562503
8.30461 10.39512 2.66180 -0.012172 0.118087 -0.055464
9.13507 10.24325 5.21819 -0.233084 -0.075773 0.009526
5.65872 11.25223 2.15847 0.054440 -0.129997 0.225897
3.87235 11.92820 4.01757 0.228835 -0.022046 -0.140596
18.12032 11.68313 5.11349 0.155107 0.035051 0.094272
18.96663 10.00994 7.05516 0.149439 -0.245455 0.053980
19.32448 14.27442 5.05532 0.006508 0.138333 -0.035661
20.83180 15.37937 6.93822 0.088748 0.297862 0.221942
11.69394 9.52519 5.92266 0.061038 0.030119 -0.153998
10.24096 9.19807 8.45919 -0.092508 0.006977 -0.104292
13.77533 11.14082 5.16591 0.675573 -0.305246 -0.435456
17.83818 7.40860 6.88834 0.033270 0.207823 0.559479
18.15322 7.70216 9.79978 0.287691 -0.035114 0.145880
18.28775 5.16259 4.99636 -0.031038 0.189740 -0.106998
5.99134 9.98923 5.66088 -0.020972 -0.032329 0.080159
6.58710 11.56846 5.13582 -0.013896 0.033161 0.008540
7.56296 10.86574 2.22372 0.050410 -0.072392 0.046998
7.72335 7.46325 5.05596 -0.001758 0.033618 0.010351
8.83653 7.54499 3.67353 -0.044729 0.031383 0.017910
7.08504 7.60342 3.39695 0.004918 0.002599 0.005034
3.19403 9.26379 2.56480 -0.027546 -0.021247 -0.015085
3.51541 8.78765 4.24933 -0.029804 -0.022403 0.047677
4.64487 8.32010 2.96516 0.016086 -0.007711 -0.008113
5.09689 11.71270 1.52136 -0.118901 0.101416 -0.139047
3.02387 11.65992 4.39092 -0.196103 -0.049695 0.079209
11.17547 11.21085 3.97259 -0.046384 0.015771 -0.104085
10.65489 11.97581 6.23956 0.000789 -0.062825 -0.030231
14.08627 8.53390 6.04501 0.176463 -0.186261 0.165192
13.35977 9.01340 3.79096 -0.098750 -0.000490 0.181364
10.17962 7.45572 6.57773 -0.056119 -0.061723 -0.002806
12.31302 7.76803 7.75516 -0.066383 0.052331 -0.044217
9.29182 9.52787 8.28520 0.048188 -0.055015 -0.005124
10.70642 9.82272 9.11260 0.077888 0.005589 0.019150
14.65986 11.32582 4.66386 -0.431351 0.028515 0.153349
13.81660 11.60235 6.06531 0.062389 0.242253 0.367120
19.40841 12.81444 8.48763 0.133034 0.057368 -0.037539
20.60555 12.46121 7.21839 -0.002593 0.023579 0.015351
18.54748 12.47477 4.71990 -0.072871 -0.060734 0.087212
16.74993 11.51305 8.69548 0.084894 -0.057824 0.154913
16.19641 10.76063 7.17395 -0.383745 -0.012243 0.126294
16.20822 12.55231 7.33361 0.147552 -0.422996 0.136962
17.95195 16.52292 6.94203 0.019656 0.084546 -0.058954
18.04401 15.62815 8.47065 0.016570 -0.000513 0.027961
17.00761 15.04034 7.16184 0.048020 -0.039490 -0.027941
19.52172 15.03137 4.47556 -0.030826 -0.118823 0.102845
20.84034 16.05518 7.64006 0.008800 -0.162506 -0.186184
19.55018 8.33929 5.18241 0.028675 -0.002961 0.068086
20.38691 8.01675 7.46204 0.016994 -0.061719 0.024482
15.99447 5.78354 6.05631 0.065608 0.059756 0.010064
17.00183 7.27770 4.36843 0.016906 0.022509 0.022575
15.96892 8.28390 8.61152 0.015622 -0.007130 -0.002096
16.60393 5.91906 8.66458 0.019891 -0.036206 0.040376
18.34522 8.67815 10.01151 -0.006464 0.012630 0.036062
18.97103 7.12680 10.00303 -0.098513 0.067192 -0.016499
19.02031 5.37363 4.32065 -0.050217 -0.014729 0.052697
18.55618 4.38707 5.59227 0.028137 -0.093400 0.077738
-----------------------------------------------------------------------------------
total drift: 0.008752 -0.024561 0.015609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3686314075 eV
energy without entropy= -383.4079065308 energy(sigma->0) = -383.38172312
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.672 1.507 0.017 2.196
4 0.672 1.498 0.013 2.183
5 0.672 1.507 0.017 2.197
6 0.671 1.503 0.017 2.192
7 0.667 0.963 0.336 1.966
8 0.673 0.958 0.316 1.946
9 0.679 0.966 0.271 1.916
10 0.682 0.985 0.235 1.902
11 0.679 0.983 0.237 1.898
12 0.668 0.970 0.342 1.980
13 0.672 0.958 0.318 1.947
14 0.673 0.963 0.274 1.910
15 0.678 0.980 0.237 1.895
16 0.680 0.977 0.233 1.890
17 1.243 2.950 0.010 4.204
18 1.236 2.976 0.005 4.217
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.011 4.200
21 1.244 2.945 0.010 4.198
22 1.234 2.981 0.005 4.220
23 1.242 2.948 0.010 4.200
24 1.245 2.942 0.010 4.198
25 0.974 2.201 0.006 3.181
26 0.964 2.230 0.014 3.209
27 0.974 2.212 0.015 3.202
28 0.974 2.189 0.006 3.169
29 0.963 2.237 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.153 0.001 0.000 0.154
45 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.157 0.004 0.000 0.161
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.162 0.002 0.000 0.164
57 0.159 0.002 0.000 0.161
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.153 0.006 0.000 0.159
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 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 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.77 3.04 91.93
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 689.177
User time (sec): 617.337
System time (sec): 71.840
Elapsed time (sec): 690.193
Maximum memory used (kb): 1292672.
Average memory used (kb): N/A
Minor page faults: 378057
Major page faults: 0
Voluntary context switches: 11746