iterations/neb0_image04_iter59_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 10:23:23
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 0.271- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.640 0.493- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.557 0.580 0.505- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.599 0.776 0.492- 60 1.10 59 1.10 58 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 0.164 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 1.49 18 1.65 25 1.74
10 0.443 0.474 0.348- 44 1.48 45 1.50 27 1.73 25 1.74
11 0.371 0.422 0.478- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.612 0.575 0.449- 22 1.65 21 1.65 5 1.86 4 1.87
13 0.648 0.726 0.448- 24 1.67 23 1.67 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 1.76
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.277 0.520 0.177- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.563 0.144- 40 0.97 8 1.68
20 0.129 0.597 0.267- 41 0.97 8 1.67
21 0.605 0.584 0.341- 54 0.98 12 1.65
22 0.632 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.337- 61 0.97 13 1.67
24 0.695 0.769 0.463- 62 0.97 13 1.67
25 0.390 0.476 0.394- 10 1.74 9 1.74 11 1.75
26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73
27 0.460 0.557 0.346- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.73
30 0.610 0.258 0.333- 72 1.02 71 1.02 15 1.73
31 0.200 0.499 0.377- 1 1.10
32 0.219 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 0.294 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 0.197- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.292- 20 0.97
42 0.372 0.560 0.264- 9 1.48
43 0.355 0.599 0.416- 9 1.49
44 0.469 0.426 0.403- 10 1.48
45 0.445 0.451 0.253- 10 1.50
46 0.339 0.373 0.438- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.311- 27 1.02
51 0.462 0.580 0.406- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.687 0.623 0.481- 4 1.10
54 0.618 0.624 0.315- 21 0.98
55 0.558 0.575 0.578- 5 1.10
56 0.538 0.539 0.477- 5 1.10
57 0.540 0.627 0.489- 5 1.10
58 0.598 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.752 0.299- 23 0.97
62 0.695 0.803 0.509- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.533 0.289 0.404- 15 1.50
66 0.567 0.364 0.291- 15 1.49
67 0.533 0.414 0.574- 16 1.49
68 0.554 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 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 1.02
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)
0.211182820 0.527610850 0.318589130
0.262830890 0.396714510 0.271483320
0.132805880 0.456428530 0.220828940
0.652235720 0.639616720 0.493224890
0.557276400 0.580485770 0.505283470
0.599332330 0.775567880 0.492011430
0.264883310 0.489947790 0.277229090
0.164424430 0.535959020 0.238368530
0.355905950 0.540218410 0.353638590
0.443206860 0.474050570 0.348382710
0.370521830 0.422489310 0.477744270
0.612325150 0.575458500 0.449348190
0.647583960 0.725797400 0.447580320
0.640661020 0.421900000 0.442538500
0.575141310 0.321168010 0.371090580
0.570053940 0.365727240 0.566507580
0.276881180 0.520281490 0.177499710
0.304385970 0.512112550 0.347907600
0.188511710 0.562541540 0.143889990
0.128972210 0.596603940 0.267367610
0.604501460 0.584001560 0.340971890
0.632163220 0.500318700 0.470484540
0.644022800 0.713880430 0.337323300
0.694601010 0.768900160 0.462779000
0.389897410 0.476378450 0.394313340
0.341338010 0.459970020 0.563737010
0.460303570 0.556579190 0.346093420
0.594665380 0.370437230 0.459920460
0.605295850 0.385148960 0.653662220
0.609707050 0.258186540 0.333404450
0.199612580 0.499475260 0.377444680
0.219392150 0.578381560 0.342393030
0.252014020 0.543228530 0.148320100
0.257374440 0.373345080 0.336967150
0.294462210 0.377405940 0.244629180
0.236095080 0.380135630 0.226264060
0.106353690 0.463095360 0.170817920
0.117104200 0.439316480 0.283117290
0.154770790 0.416032310 0.197475680
0.169841110 0.585615230 0.101216210
0.100681850 0.583148770 0.292477490
0.372393630 0.560489910 0.264473780
0.355050640 0.598696500 0.415695060
0.469484860 0.426454910 0.403111290
0.445251750 0.451140470 0.253337700
0.339119220 0.372668680 0.438399490
0.410277870 0.388455820 0.517017770
0.309664860 0.476438670 0.552262190
0.356878040 0.491131080 0.607414390
0.488643170 0.566703390 0.311010500
0.461810600 0.580228760 0.406190500
0.647044400 0.640766950 0.566041700
0.686833640 0.622862240 0.481458650
0.618374550 0.623780750 0.314882710
0.558149620 0.575231270 0.578381690
0.538167760 0.538578210 0.477110300
0.540130140 0.627436780 0.488692280
0.598498370 0.826160590 0.462993080
0.601586470 0.781328910 0.564906840
0.567030490 0.751856010 0.477556950
0.650784190 0.751505580 0.298652420
0.694771150 0.802703590 0.509498810
0.651785580 0.416856460 0.345572730
0.679611880 0.400724660 0.497521740
0.533244500 0.289091350 0.404012780
0.566847500 0.363906440 0.291348440
0.532505960 0.414195360 0.574012680
0.553500440 0.296078290 0.577821260
0.611587840 0.433930870 0.667682270
0.632422070 0.356214240 0.666899140
0.634164230 0.268633010 0.288377590
0.618741590 0.219391690 0.373144560
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)
0.21118282 0.52761085 0.31858913
0.26283089 0.39671451 0.27148332
0.13280588 0.45642853 0.22082894
0.65223572 0.63961672 0.49322489
0.55727640 0.58048577 0.50528347
0.59933233 0.77556788 0.49201143
0.26488331 0.48994779 0.27722909
0.16442443 0.53595902 0.23836853
0.35590595 0.54021841 0.35363859
0.44320686 0.47405057 0.34838271
0.37052183 0.42248931 0.47774427
0.61232515 0.57545850 0.44934819
0.64758396 0.72579740 0.44758032
0.64066102 0.42190000 0.44253850
0.57514131 0.32116801 0.37109058
0.57005394 0.36572724 0.56650758
0.27688118 0.52028149 0.17749971
0.30438597 0.51211255 0.34790760
0.18851171 0.56254154 0.14388999
0.12897221 0.59660394 0.26736761
0.60450146 0.58400156 0.34097189
0.63216322 0.50031870 0.47048454
0.64402280 0.71388043 0.33732330
0.69460101 0.76890016 0.46277900
0.38989741 0.47637845 0.39431334
0.34133801 0.45997002 0.56373701
0.46030357 0.55657919 0.34609342
0.59466538 0.37043723 0.45992046
0.60529585 0.38514896 0.65366222
0.60970705 0.25818654 0.33340445
0.19961258 0.49947526 0.37744468
0.21939215 0.57838156 0.34239303
0.25201402 0.54322853 0.14832010
0.25737444 0.37334508 0.33696715
0.29446221 0.37740594 0.24462918
0.23609508 0.38013563 0.22626406
0.10635369 0.46309536 0.17081792
0.11710420 0.43931648 0.28311729
0.15477079 0.41603231 0.19747568
0.16984111 0.58561523 0.10121621
0.10068185 0.58314877 0.29247749
0.37239363 0.56048991 0.26447378
0.35505064 0.59869650 0.41569506
0.46948486 0.42645491 0.40311129
0.44525175 0.45114047 0.25333770
0.33911922 0.37266868 0.43839949
0.41027787 0.38845582 0.51701777
0.30966486 0.47643867 0.55226219
0.35687804 0.49113108 0.60741439
0.48864317 0.56670339 0.31101050
0.46181060 0.58022876 0.40619050
0.64704440 0.64076695 0.56604170
0.68683364 0.62286224 0.48145865
0.61837455 0.62378075 0.31488271
0.55814962 0.57523127 0.57838169
0.53816776 0.53857821 0.47711030
0.54013014 0.62743678 0.48869228
0.59849837 0.82616059 0.46299308
0.60158647 0.78132891 0.56490684
0.56703049 0.75185601 0.47755695
0.65078419 0.75150558 0.29865242
0.69477115 0.80270359 0.50949881
0.65178558 0.41685646 0.34557273
0.67961188 0.40072466 0.49752174
0.53324450 0.28909135 0.40401278
0.56684750 0.36390644 0.29134844
0.53250596 0.41419536 0.57401268
0.55350044 0.29607829 0.57782126
0.61158784 0.43393087 0.66768227
0.63242207 0.35621424 0.66689914
0.63416423 0.26863301 0.28837759
0.61874159 0.21939169 0.37314456
position of ions in cartesian coordinates (Angst):
6.33548460 10.55221700 4.77883695
7.88492670 7.93429020 4.07224980
3.98417640 9.12857060 3.31243410
19.56707160 12.79233440 7.39837335
16.71829200 11.60971540 7.57925205
17.97996990 15.51135760 7.38017145
7.94649930 9.79895580 4.15843635
4.93273290 10.71918040 3.57552795
10.67717850 10.80436820 5.30457885
13.29620580 9.48101140 5.22574065
11.11565490 8.44978620 7.16616405
18.36975450 11.50917000 6.74022285
19.42751880 14.51594800 6.71370480
19.21983060 8.43800000 6.63807750
17.25423930 6.42336020 5.56635870
17.10161820 7.31454480 8.49761370
8.30643540 10.40562980 2.66249565
9.13157910 10.24225100 5.21861400
5.65535130 11.25083080 2.15834985
3.86916630 11.93207880 4.01051415
18.13504380 11.68003120 5.11457835
18.96489660 10.00637400 7.05726810
19.32068400 14.27760860 5.05984950
20.83803030 15.37800320 6.94168500
11.69692230 9.52756900 5.91470010
10.24014030 9.19940040 8.45605515
13.80910710 11.13158380 5.19140130
17.83996140 7.40874460 6.89880690
18.15887550 7.70297920 9.80493330
18.29121150 5.16373080 5.00106675
5.98837740 9.98950520 5.66167020
6.58176450 11.56763120 5.13589545
7.56042060 10.86457060 2.22480150
7.72123320 7.46690160 5.05450725
8.83386630 7.54811880 3.66943770
7.08285240 7.60271260 3.39396090
3.19061070 9.26190720 2.56226880
3.51312600 8.78632960 4.24675935
4.64312370 8.32064620 2.96213520
5.09523330 11.71230460 1.51824315
3.02045550 11.66297540 4.38716235
11.17180890 11.20979820 3.96710670
10.65151920 11.97393000 6.23542590
14.08454580 8.52909820 6.04666935
13.35755250 9.02280940 3.80006550
10.17357660 7.45337360 6.57599235
12.30833610 7.76911640 7.75526655
9.28994580 9.52877340 8.28393285
10.70634120 9.82262160 9.11121585
14.65929510 11.33406780 4.66515750
13.85431800 11.60457520 6.09285750
19.41133200 12.81533900 8.49062550
20.60500920 12.45724480 7.22187975
18.55123650 12.47561500 4.72324065
16.74448860 11.50462540 8.67572535
16.14503280 10.77156420 7.15665450
16.20390420 12.54873560 7.33038420
17.95495110 16.52321180 6.94489620
18.04759410 15.62657820 8.47360260
17.01091470 15.03712020 7.16335425
19.52352570 15.03011160 4.47978630
20.84313450 16.05407180 7.64248215
19.55356740 8.33712920 5.18359095
20.38835640 8.01449320 7.46282610
15.99733500 5.78182700 6.06019170
17.00542500 7.27812880 4.37022660
15.97517880 8.28390720 8.61019020
16.60501320 5.92156580 8.66731890
18.34763520 8.67861740 10.01523405
18.97266210 7.12428480 10.00348710
19.02492690 5.37266020 4.32566385
18.56224770 4.38783380 5.59716840
--------------------------------------------------------------------------------------------------------
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 2378
Maximum index for augmentation-charges 1422 (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) : 0.1448412E+04 (-0.4420987E+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 = 14377.07536646
-Hartree energ DENC = -19894.48522939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89522724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01589077
eigenvalues EBANDS = -1103.93890096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.41230631 eV
energy without entropy = 1448.39641553 energy(sigma->0) = 1448.40700938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217493E+04 (-0.1140377E+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 = 14377.07536646
-Hartree energ DENC = -19894.48522939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89522724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04878912
eigenvalues EBANDS = -2321.46526971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.91883591 eV
energy without entropy = 230.87004678 energy(sigma->0) = 230.90257287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5953732E+03 (-0.5920837E+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 = 14377.07536646
-Hartree energ DENC = -19894.48522939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89522724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03272139
eigenvalues EBANDS = -2916.82243077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.45439287 eV
energy without entropy = -364.48711427 energy(sigma->0) = -364.46530001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6895616E+02 (-0.6870379E+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 = 14377.07536646
-Hartree energ DENC = -19894.48522939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89522724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03705551
eigenvalues EBANDS = -2985.78292464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41055263 eV
energy without entropy = -433.44760814 energy(sigma->0) = -433.42290447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1544074E+01 (-0.1541553E+01)
number of electron 184.0000011 magnetization
augmentation part 8.2845263 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -19894.48522939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89522724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03772829
eigenvalues EBANDS = -2987.32767180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95462702 eV
energy without entropy = -434.99235531 energy(sigma->0) = -434.96720311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595130E+02 (-0.1488098E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3836671 magnetization
Broyden mixing:
rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20323.18479632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21111600
PAW double counting = 10134.37491691 -9988.88784757
entropy T*S EENTRO = 0.03870659
eigenvalues EBANDS = -2532.87249608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00332841 eV
energy without entropy = -389.04203501 energy(sigma->0) = -389.01623061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470471E+01 (-0.1322459E+01)
number of electron 184.0000007 magnetization
augmentation part 6.0954277 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20465.46038575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40211183
PAW double counting = 15034.74092673 -14889.96823856
entropy T*S EENTRO = 0.01698726
eigenvalues EBANDS = -2394.58133082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.53285724 eV
energy without entropy = -385.54984450 energy(sigma->0) = -385.53851966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1483817E+01 (-0.1806551E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1878913 magnetization
Broyden mixing:
rms(total) = 0.42739E+00 rms(broyden)= 0.42734E+00
rms(prec ) = 0.44672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.2734 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20539.24997247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41946524
PAW double counting = 17269.11165572 -17124.55334033
entropy T*S EENTRO = 0.04749342
eigenvalues EBANDS = -2323.14141390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04904026 eV
energy without entropy = -384.09653369 energy(sigma->0) = -384.06487140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5335170E+00 (-0.1216521E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1632618 magnetization
Broyden mixing:
rms(total) = 0.10643E+00 rms(broyden)= 0.10628E+00
rms(prec ) = 0.12663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
2.3248 1.0576 1.0576 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20622.49700354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55831018
PAW double counting = 18946.14902319 -18801.88906335
entropy T*S EENTRO = 0.03187257
eigenvalues EBANDS = -2243.18573434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51552322 eV
energy without entropy = -383.54739580 energy(sigma->0) = -383.52614742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6537819E-01 (-0.1519592E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1546178 magnetization
Broyden mixing:
rms(total) = 0.99273E-01 rms(broyden)= 0.99181E-01
rms(prec ) = 0.11583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.3059 1.1165 0.9417 0.7308 0.7308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20641.57145708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10668881
PAW double counting = 19038.85376679 -18894.57257172
entropy T*S EENTRO = 0.04770267
eigenvalues EBANDS = -2224.63134656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45014504 eV
energy without entropy = -383.49784770 energy(sigma->0) = -383.46604592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2572046E-01 (-0.1187538E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1488005 magnetization
Broyden mixing:
rms(total) = 0.75009E-01 rms(broyden)= 0.74894E-01
rms(prec ) = 0.92224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
2.2365 1.4142 1.0780 1.0780 0.8553 0.4032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20648.34540945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21582511
PAW double counting = 19033.13172275 -18888.82195147
entropy T*S EENTRO = 0.05334264
eigenvalues EBANDS = -2217.97502621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42442458 eV
energy without entropy = -383.47776722 energy(sigma->0) = -383.44220546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4879099E-02 (-0.3077796E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1491597 magnetization
Broyden mixing:
rms(total) = 0.10531E+00 rms(broyden)= 0.10508E+00
rms(prec ) = 0.12022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.0084 2.0084 1.0709 1.0709 0.6396 0.6396 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20663.16613926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45095938
PAW double counting = 19018.81459868 -18874.44579593
entropy T*S EENTRO = 0.05000985
eigenvalues EBANDS = -2203.44025026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41954548 eV
energy without entropy = -383.46955533 energy(sigma->0) = -383.43621543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3445489E-01 (-0.2168593E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1499706 magnetization
Broyden mixing:
rms(total) = 0.35260E-01 rms(broyden)= 0.35021E-01
rms(prec ) = 0.49348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
2.3837 2.3837 1.1101 1.1101 0.8914 0.5880 0.5880 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20672.55758371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61050712
PAW double counting = 19010.66875163 -18866.27644320
entropy T*S EENTRO = 0.05008175
eigenvalues EBANDS = -2194.19747624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38509059 eV
energy without entropy = -383.43517234 energy(sigma->0) = -383.40178451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6292474E-02 (-0.4686352E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1455751 magnetization
Broyden mixing:
rms(total) = 0.58307E-01 rms(broyden)= 0.58228E-01
rms(prec ) = 0.68711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.6242 2.6242 1.1095 1.1095 0.9556 0.7006 0.7006 0.5586 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20689.89352281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90524460
PAW double counting = 19009.50169728 -18865.07325544
entropy T*S EENTRO = 0.05244344
eigenvalues EBANDS = -2177.18847725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37879812 eV
energy without entropy = -383.43124156 energy(sigma->0) = -383.39627926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1732654E-02 (-0.8905390E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1445997 magnetization
Broyden mixing:
rms(total) = 0.40496E-01 rms(broyden)= 0.40214E-01
rms(prec ) = 0.48008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.8573 2.5612 1.1187 1.1187 1.0256 0.6664 0.6664 0.5110 0.5110 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20702.47609202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08517776
PAW double counting = 18996.95161129 -18852.50755477
entropy T*S EENTRO = 0.05265029
eigenvalues EBANDS = -2164.79993006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37706546 eV
energy without entropy = -383.42971575 energy(sigma->0) = -383.39461556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5100287E-03 (-0.1156661E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1434659 magnetization
Broyden mixing:
rms(total) = 0.16604E-01 rms(broyden)= 0.16511E-01
rms(prec ) = 0.23644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
2.9991 2.5591 1.1520 1.1520 1.0259 0.7075 0.7075 0.5673 0.5673 0.4417
0.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20706.28785100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12773203
PAW double counting = 18991.25927481 -18846.80954555
entropy T*S EENTRO = 0.04977013
eigenvalues EBANDS = -2161.03402798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37757549 eV
energy without entropy = -383.42734562 energy(sigma->0) = -383.39416553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6316581E-02 (-0.3596383E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1435774 magnetization
Broyden mixing:
rms(total) = 0.20179E-01 rms(broyden)= 0.20146E-01
rms(prec ) = 0.25686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
3.8080 2.5174 1.7281 1.1547 1.1547 0.8163 0.8163 0.6595 0.6595 0.5027
0.5027 0.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20711.62911963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16241765
PAW double counting = 18976.85137088 -18832.39459176
entropy T*S EENTRO = 0.05027701
eigenvalues EBANDS = -2155.74131829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38389207 eV
energy without entropy = -383.43416908 energy(sigma->0) = -383.40065107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1262522E-01 (-0.6636085E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1431191 magnetization
Broyden mixing:
rms(total) = 0.90140E-02 rms(broyden)= 0.89708E-02
rms(prec ) = 0.11668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
4.3873 2.5762 2.1578 1.1548 1.0872 1.0872 0.6646 0.6646 0.7388 0.7388
0.4890 0.4890 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20724.12138912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25829260
PAW double counting = 18952.15296193 -18807.68746424
entropy T*S EENTRO = 0.05019300
eigenvalues EBANDS = -2143.36618352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39651729 eV
energy without entropy = -383.44671029 energy(sigma->0) = -383.41324829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7823959E-02 (-0.2260375E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1431792 magnetization
Broyden mixing:
rms(total) = 0.60725E-02 rms(broyden)= 0.60619E-02
rms(prec ) = 0.77667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
5.1799 2.4432 2.4432 1.1534 1.1006 1.1006 0.8987 0.8987 0.6620 0.6620
0.6228 0.4829 0.4829 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20728.42282097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27850803
PAW double counting = 18947.40551351 -18802.94028272
entropy T*S EENTRO = 0.05057698
eigenvalues EBANDS = -2139.09290813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40434125 eV
energy without entropy = -383.45491823 energy(sigma->0) = -383.42120024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6030966E-02 (-0.6545364E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1429749 magnetization
Broyden mixing:
rms(total) = 0.70331E-02 rms(broyden)= 0.70192E-02
rms(prec ) = 0.83105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
5.5394 2.6447 2.5640 1.2540 1.2540 1.1540 0.9672 0.9672 0.6783 0.6783
0.7586 0.7586 0.4837 0.4837 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20730.78045231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28739568
PAW double counting = 18950.48291498 -18806.01765432
entropy T*S EENTRO = 0.05062644
eigenvalues EBANDS = -2136.75027473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41037221 eV
energy without entropy = -383.46099865 energy(sigma->0) = -383.42724769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8168105E-02 (-0.4453352E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1427782 magnetization
Broyden mixing:
rms(total) = 0.64269E-02 rms(broyden)= 0.64253E-02
rms(prec ) = 0.74078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
6.4653 3.0240 2.4575 1.8930 1.1881 1.1881 0.8978 0.8978 0.6697 0.6697
0.8664 0.8664 0.7951 0.4836 0.4836 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20732.33061855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28185391
PAW double counting = 18959.80425579 -18815.33974902
entropy T*S EENTRO = 0.05067408
eigenvalues EBANDS = -2135.20202858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41854032 eV
energy without entropy = -383.46921440 energy(sigma->0) = -383.43543168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5444463E-02 (-0.4727603E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1425892 magnetization
Broyden mixing:
rms(total) = 0.28975E-02 rms(broyden)= 0.28582E-02
rms(prec ) = 0.34621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
6.8817 3.1905 2.3400 2.0929 1.1848 1.1848 1.1025 1.1025 0.9190 0.8034
0.8034 0.6720 0.6720 0.7130 0.3496 0.4838 0.4838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.31069385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27345352
PAW double counting = 18963.56768015 -18819.10169495
entropy T*S EENTRO = 0.05028727
eigenvalues EBANDS = -2134.22008898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42398478 eV
energy without entropy = -383.47427205 energy(sigma->0) = -383.44074720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2163003E-02 (-0.1135190E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1426290 magnetization
Broyden mixing:
rms(total) = 0.27892E-02 rms(broyden)= 0.27842E-02
rms(prec ) = 0.31377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
6.9981 3.3341 2.2809 1.7744 1.4497 1.4497 1.1278 1.1278 0.8728 0.8728
0.6713 0.6713 0.8089 0.8089 0.6513 0.4842 0.4842 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.52044403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26882311
PAW double counting = 18963.31303880 -18818.84664789
entropy T*S EENTRO = 0.05053197
eigenvalues EBANDS = -2134.00852182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42614779 eV
energy without entropy = -383.47667975 energy(sigma->0) = -383.44299177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1326810E-02 (-0.7816890E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1426232 magnetization
Broyden mixing:
rms(total) = 0.21057E-02 rms(broyden)= 0.20974E-02
rms(prec ) = 0.24660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
7.3664 3.7248 2.3362 2.3362 1.2160 1.2160 1.1436 1.1436 0.9913 0.9913
0.9861 0.6716 0.6716 0.7887 0.7887 0.7235 0.3496 0.4841 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.68275526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26721894
PAW double counting = 18963.02172770 -18818.55547942
entropy T*S EENTRO = 0.05061997
eigenvalues EBANDS = -2133.84587860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42747459 eV
energy without entropy = -383.47809457 energy(sigma->0) = -383.44434792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1264229E-02 (-0.6998286E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1425457 magnetization
Broyden mixing:
rms(total) = 0.13191E-02 rms(broyden)= 0.13115E-02
rms(prec ) = 0.15301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
7.8393 4.5180 2.5189 2.5189 1.8448 1.1334 1.1334 1.0219 1.0219 0.9767
0.9767 0.8435 0.8435 0.6714 0.6714 0.8316 0.7592 0.3496 0.4841 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.79626431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26457409
PAW double counting = 18963.92041742 -18819.45410435
entropy T*S EENTRO = 0.05043323
eigenvalues EBANDS = -2133.73086697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42873882 eV
energy without entropy = -383.47917205 energy(sigma->0) = -383.44554990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9964729E-03 (-0.5577012E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1425611 magnetization
Broyden mixing:
rms(total) = 0.54189E-03 rms(broyden)= 0.53812E-03
rms(prec ) = 0.66818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
8.0788 4.6034 2.5554 2.5554 1.4635 1.4635 1.0310 1.0310 1.1236 0.9949
0.9949 0.9232 0.9232 0.6716 0.6716 0.8118 0.8118 0.7512 0.3496 0.4841
0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.89864187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26348276
PAW double counting = 18963.60012291 -18819.13396714
entropy T*S EENTRO = 0.05050679
eigenvalues EBANDS = -2133.62831080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42973530 eV
energy without entropy = -383.48024209 energy(sigma->0) = -383.44657089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1843869E-03 (-0.4059896E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1425350 magnetization
Broyden mixing:
rms(total) = 0.32856E-03 rms(broyden)= 0.32812E-03
rms(prec ) = 0.43589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
8.3043 5.1520 2.6968 2.6968 1.8270 1.8270 1.1191 1.1191 1.0989 1.0824
1.0824 0.9131 0.9131 0.6717 0.6717 0.8217 0.8217 0.7858 0.7858 0.3496
0.4841 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.92921986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26360277
PAW double counting = 18963.34953490 -18818.88341254
entropy T*S EENTRO = 0.05048442
eigenvalues EBANDS = -2133.59798144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42991968 eV
energy without entropy = -383.48040410 energy(sigma->0) = -383.44674782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2923134E-03 (-0.1174429E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1425240 magnetization
Broyden mixing:
rms(total) = 0.37047E-03 rms(broyden)= 0.37036E-03
rms(prec ) = 0.42626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
8.4394 5.4838 3.0421 2.3977 2.3977 1.6630 1.2892 1.2892 1.0115 1.0115
1.0450 1.0450 0.9188 0.9188 0.6717 0.6717 0.8089 0.8089 0.8051 0.7810
0.3496 0.4841 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.95047854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26336524
PAW double counting = 18962.80011249 -18818.33403830
entropy T*S EENTRO = 0.05048439
eigenvalues EBANDS = -2133.57672934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43021200 eV
energy without entropy = -383.48069639 energy(sigma->0) = -383.44704013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1000591E-03 (-0.2585598E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1425194 magnetization
Broyden mixing:
rms(total) = 0.20601E-03 rms(broyden)= 0.20488E-03
rms(prec ) = 0.23632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
8.6146 5.7771 3.3139 2.5209 2.5209 1.6636 1.3056 1.3056 1.1046 1.1046
1.1349 1.1349 0.9547 0.9181 0.9181 0.6717 0.6717 0.8211 0.8211 0.7684
0.7684 0.3496 0.4841 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.97087856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26360502
PAW double counting = 18962.64389426 -18818.17785857
entropy T*S EENTRO = 0.05046000
eigenvalues EBANDS = -2133.55660627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43031206 eV
energy without entropy = -383.48077206 energy(sigma->0) = -383.44713206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4789911E-04 (-0.2978163E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1425459 magnetization
Broyden mixing:
rms(total) = 0.31279E-03 rms(broyden)= 0.31226E-03
rms(prec ) = 0.35282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
8.6169 5.9058 3.4049 2.4615 2.4615 1.7111 1.2301 1.2301 1.2920 1.0305
1.0305 0.6717 0.6717 1.0483 1.0035 1.0035 0.9270 0.9270 0.8077 0.8077
0.3496 0.4841 0.4841 0.7852 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.97551333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26340217
PAW double counting = 18962.68741640 -18818.22133704
entropy T*S EENTRO = 0.05045134
eigenvalues EBANDS = -2133.55185156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43035996 eV
energy without entropy = -383.48081129 energy(sigma->0) = -383.44717707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9203075E-05 (-0.6341696E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1425459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14377.07536646
-Hartree energ DENC = -20733.97902955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26348541
PAW double counting = 18962.71889450 -18818.25281286
entropy T*S EENTRO = 0.05045717
eigenvalues EBANDS = -2133.54843589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43036916 eV
energy without entropy = -383.48082633 energy(sigma->0) = -383.44718821
--------------------------------------------------------------------------------------------------------
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 -57.5418 2 -57.4007 3 -57.9500 4 -57.6744 5 -57.5349
6 -58.0464 7 -93.0380 8 -93.4853 9 -93.0137 10 -92.7630
11 -92.7951 12 -93.1567 13 -93.5957 14 -93.1624 15 -92.8615
16 -92.8218 17 -79.3477 18 -79.7046 19 -80.3991 20 -80.2018
21 -79.5968 22 -79.8289 23 -80.4918 24 -80.2730 25 -71.9998
26 -72.2535 27 -72.1865 28 -71.9740 29 -72.1907 30 -72.3727
31 -41.6860 32 -41.5847 33 -43.4119 34 -41.1934 35 -41.1526
36 -41.2499 37 -41.7595 38 -41.7969 39 -41.7222 40 -44.7559
41 -44.6784 42 -39.7149 43 -39.7374 44 -39.7551 45 -39.7389
46 -39.7035 47 -39.7935 48 -42.9046 49 -42.9538 50 -42.8242
51 -42.9012 52 -41.8153 53 -41.7013 54 -43.6469 55 -41.3784
56 -41.3380 57 -41.4454 58 -41.8208 59 -41.8584 60 -41.7947
61 -44.8009 62 -44.6623 63 -39.9314 64 -39.8476 65 -39.8435
66 -39.8528 67 -39.7638 68 -39.8551 69 -42.9516 70 -42.9319
71 -43.0550 72 -43.1124
E-fermi : -5.2220 XC(G=0): -1.0363 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0402 2.00000
2 -24.9745 2.00000
3 -24.4777 2.00000
4 -24.4266 2.00000
5 -24.2133 2.00000
6 -24.0529 2.00000
7 -23.7017 2.00000
8 -23.5315 2.00000
9 -20.5658 2.00000
10 -20.5421 2.00000
11 -20.3558 2.00000
12 -20.3348 2.00000
13 -19.5597 2.00000
14 -19.5560 2.00000
15 -17.3105 2.00000
16 -17.2199 2.00000
17 -16.8358 2.00000
18 -16.6866 2.00000
19 -16.4105 2.00000
20 -16.2582 2.00000
21 -13.7182 2.00000
22 -13.5721 2.00000
23 -13.3843 2.00000
24 -13.2134 2.00000
25 -12.8222 2.00000
26 -12.7807 2.00000
27 -12.5319 2.00000
28 -12.4653 2.00000
29 -12.3123 2.00000
30 -12.1089 2.00000
31 -11.7718 2.00000
32 -11.5967 2.00000
33 -11.4820 2.00000
34 -11.3548 2.00000
35 -11.3047 2.00000
36 -11.2265 2.00000
37 -10.5672 2.00000
38 -10.5376 2.00000
39 -10.2807 2.00000
40 -10.1694 2.00000
41 -10.0196 2.00000
42 -9.9164 2.00000
43 -9.8480 2.00000
44 -9.7696 2.00000
45 -9.6848 2.00000
46 -9.6370 2.00000
47 -9.5413 2.00000
48 -9.5067 2.00000
49 -9.4055 2.00000
50 -9.3499 2.00000
51 -9.3047 2.00000
52 -9.2006 2.00000
53 -9.1172 2.00000
54 -9.0755 2.00000
55 -9.0615 2.00000
56 -8.9242 2.00000
57 -8.8012 2.00000
58 -8.6938 2.00000
59 -8.6390 2.00000
60 -8.6275 2.00000
61 -8.5170 2.00000
62 -8.4548 2.00000
63 -8.2390 2.00000
64 -8.2045 2.00000
65 -8.1004 2.00000
66 -8.0442 2.00000
67 -7.9183 2.00000
68 -7.8960 2.00000
69 -7.8594 2.00000
70 -7.7713 2.00000
71 -7.5574 2.00000
72 -7.5116 2.00000
73 -7.4659 2.00000
74 -7.3382 2.00000
75 -7.2287 2.00000
76 -7.1278 2.00000
77 -7.1048 2.00000
78 -6.9941 2.00000
79 -6.9103 2.00000
80 -6.8274 2.00000
81 -6.8050 2.00000
82 -6.7079 2.00000
83 -6.6869 2.00000
84 -6.5448 2.00000
85 -6.1214 2.00000
86 -6.0540 2.00000
87 -5.9202 2.00001
88 -5.8690 2.00005
89 -5.4501 2.06847
90 -5.4211 2.04929
91 -5.3826 1.98165
92 -5.3567 1.90054
93 -0.8410 -0.00000
94 -0.7426 -0.00000
95 -0.3925 -0.00000
96 -0.3308 -0.00000
97 -0.2099 -0.00000
98 -0.1225 -0.00000
99 -0.0431 -0.00000
100 -0.0170 -0.00000
101 0.1571 0.00000
102 0.2383 0.00000
103 0.2608 0.00000
104 0.3313 0.00000
105 0.3821 0.00000
106 0.3931 0.00000
107 0.5108 0.00000
108 0.5213 0.00000
109 0.5445 0.00000
110 0.6094 0.00000
111 0.6217 0.00000
112 0.6646 0.00000
113 0.6748 0.00000
114 0.7004 0.00000
115 0.7460 0.00000
116 0.7770 0.00000
117 0.7990 0.00000
118 0.8212 0.00000
119 0.8360 0.00000
120 0.8594 0.00000
121 0.8972 0.00000
122 0.9158 0.00000
123 0.9424 0.00000
124 1.0441 0.00000
125 1.0649 0.00000
126 1.0717 0.00000
127 1.0846 0.00000
128 1.1130 0.00000
129 1.1490 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.995 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.644 0.003
0.003 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.286 -3.092 0.102 0.201 -0.037 0.015 0.031 -0.006
-3.092 1.340 -0.077 -0.159 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.592 -0.000 -0.006 0.137 -0.003 0.006
0.201 -0.159 -0.000 1.590 0.004 -0.003 0.132 -0.002
-0.037 0.035 -0.006 0.004 1.607 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -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 4924.75022 4001.68671 5450.62579 623.87000 -460.43630 1299.43111
Hartree 6912.75538 6124.69896 7696.55412 539.46146 -392.67564 1266.84336
E(xc) -723.87551 -724.18654 -724.02713 0.20905 -0.27490 -0.17030
Local -13826.68039-12115.44838-15117.33397 -1158.81012 832.86056 -2571.33464
n-local -65.56583 -61.96859 -63.95136 -0.42942 0.05055 -1.41666
augment 10.90751 10.16208 9.98587 -0.27009 1.43503 0.00604
Kinetic 2745.75638 2741.63742 2723.89087 -3.59417 18.22192 7.19698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1894986 -10.6555901 -11.4930774 0.4367081 -0.8187780 0.5558850
in kB -1.6359118 -1.8969050 -2.0459942 0.0777426 -0.1457586 0.0989585
external PRESSURE = -1.8596037 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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-.365E+02 -.879E+02 -.732E+02 0.368E+02 0.934E+02 0.789E+02 -.287E+00 -.572E+01 -.582E+01 -.629E-05 -.132E-03 -.443E-04
-.464E+02 0.149E+02 0.516E+02 0.471E+02 -.151E+02 -.545E+02 -.696E+00 0.155E+00 0.298E+01 -.161E-03 -.256E-03 0.233E-03
-.712E+02 0.265E+02 -.192E+02 0.736E+02 -.274E+02 0.209E+02 -.242E+01 0.860E+00 -.172E+01 -.421E-03 -.172E-03 0.199E-04
0.368E+02 0.441E+02 0.110E-01 -.393E+02 -.453E+02 0.950E+00 0.261E+01 0.133E+01 -.969E+00 0.538E-03 0.849E-04 0.570E-04
0.634E+01 0.126E+01 0.524E+02 -.688E+01 0.513E+00 -.549E+02 0.549E+00 -.177E+01 0.249E+01 0.332E-03 -.232E-03 0.311E-03
0.367E+02 -.211E+01 -.281E+02 -.391E+02 0.413E+01 0.283E+02 0.236E+01 -.199E+01 -.244E+00 0.678E-03 -.294E-03 0.853E-04
0.175E+02 0.577E+02 -.248E+02 -.186E+02 -.606E+02 0.252E+02 0.107E+01 0.289E+01 -.381E+00 0.468E-03 0.372E-03 -.121E-03
-.280E+02 -.579E+02 -.545E+02 0.293E+02 0.649E+02 0.561E+02 -.127E+01 -.693E+01 -.158E+01 -.162E-03 -.929E-03 -.321E-03
-.760E+02 0.571E+02 -.449E+02 0.817E+02 -.612E+02 0.464E+02 -.567E+01 0.411E+01 -.148E+01 -.741E-03 0.469E-03 -.382E-03
-.698E+02 0.124E+02 0.654E+02 0.748E+02 -.109E+02 -.702E+02 -.509E+01 -.144E+01 0.482E+01 -.396E-03 0.511E-04 0.510E-03
-.340E+02 0.846E+02 -.316E+02 0.359E+02 -.902E+02 0.358E+02 -.186E+01 0.558E+01 -.420E+01 -.147E-03 0.645E-03 -.178E-03
-----------------------------------------------------------------------------------------------
0.344E+02 -.550E+02 -.336E+02 -.213E-13 0.227E-12 0.192E-12 -.344E+02 0.550E+02 0.336E+02 0.905E-02 -.131E-01 -.190E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33548 10.55222 4.77884 0.038544 -0.012313 0.025695
7.88493 7.93429 4.07225 0.005636 -0.022915 0.000001
3.98418 9.12857 3.31243 -0.020961 -0.003328 -0.010564
19.56707 12.79233 7.39837 -0.009925 0.009224 0.016130
16.71829 11.60972 7.57925 -0.095136 -0.023476 0.032802
17.97997 15.51136 7.38017 0.030774 -0.004807 0.001687
7.94650 9.79896 4.15844 -0.095303 -0.045789 -0.070454
4.93273 10.71918 3.57553 -0.028360 0.095711 -0.037884
10.67718 10.80437 5.30458 -0.051038 0.104440 -0.002538
13.29621 9.48101 5.22574 -0.132952 0.061059 -0.112804
11.11565 8.44979 7.16616 -0.054706 -0.117512 0.148426
18.36975 11.50917 6.74022 0.042141 -0.036446 0.099228
19.42752 14.51595 6.71370 0.055133 0.075801 0.000975
19.21983 8.43800 6.63808 0.000490 -0.049987 0.009238
17.25424 6.42336 5.56636 -0.099148 0.028172 0.034327
17.10162 7.31454 8.49761 0.130710 0.087198 0.068232
8.30644 10.40563 2.66250 0.050299 0.029726 0.042121
9.13158 10.24225 5.21861 -0.088545 -0.037727 0.020024
5.65535 11.25083 2.15835 0.043512 -0.073163 0.138350
3.86917 11.93208 4.01051 0.131624 -0.026622 -0.084635
18.13504 11.68003 5.11458 0.054017 0.008928 -0.162823
18.96490 10.00637 7.05727 0.039273 -0.028475 -0.001923
19.32068 14.27761 5.05985 -0.011464 0.030779 -0.058899
20.83803 15.37800 6.94168 -0.032717 0.190157 0.165093
11.69692 9.52757 5.91470 0.077200 -0.043203 -0.054829
10.24014 9.19940 8.45606 -0.100028 0.043470 -0.095566
13.80911 11.13158 5.19140 0.256059 -0.021600 0.056411
17.83996 7.40874 6.89881 0.049975 0.044233 -0.012763
18.15888 7.70298 9.80493 -0.075860 -0.128537 -0.115022
18.29121 5.16373 5.00107 0.080057 0.060883 -0.119847
5.98838 9.98951 5.66167 -0.008050 -0.014611 0.019076
6.58176 11.56763 5.13590 -0.007302 0.020708 -0.006815
7.56042 10.86457 2.22480 -0.031579 -0.010163 -0.015240
7.72123 7.46690 5.05451 0.004255 0.016559 0.009988
8.83387 7.54812 3.66944 0.001710 -0.001662 0.009545
7.08285 7.60271 3.39396 0.009277 0.002439 0.014260
3.19061 9.26191 2.56227 -0.026557 -0.013708 -0.019496
3.51313 8.78633 4.24676 -0.014193 -0.010969 0.016200
4.64312 8.32065 2.96214 0.018405 0.002985 -0.007015
5.09523 11.71230 1.51824 -0.075938 0.062832 -0.083975
3.02046 11.66298 4.38716 -0.121659 -0.021073 0.048986
11.17181 11.20980 3.96711 -0.028245 0.020008 -0.090711
10.65152 11.97393 6.23543 0.013502 -0.039252 -0.015868
14.08455 8.52910 6.04667 0.147142 -0.158871 0.132198
13.35755 9.02281 3.80007 -0.064842 0.004763 0.058460
10.17358 7.45337 6.57599 0.011609 0.014565 0.017056
12.30834 7.76912 7.75527 -0.045682 0.051914 -0.047126
9.28995 9.52877 8.28393 0.070640 -0.059161 -0.002433
10.70634 9.82262 9.11122 0.064715 -0.007098 0.004661
14.65930 11.33407 4.66516 0.005548 0.115657 -0.074384
13.85432 11.60458 6.09286 0.046469 0.062726 0.043756
19.41133 12.81534 8.49063 0.111633 0.054150 0.028847
20.60501 12.45724 7.22188 -0.054427 0.001999 0.009582
18.55124 12.47562 4.72324 -0.017281 0.013747 0.036332
16.74449 11.50463 8.67573 0.045410 -0.039551 -0.106937
16.14503 10.77156 7.15665 -0.249111 0.018064 0.114746
16.20390 12.54874 7.33038 -0.066400 0.005516 0.002694
17.95495 16.52321 6.94490 0.022561 -0.027312 -0.022603
18.04759 15.62658 8.47360 0.009475 -0.013710 0.013766
17.01091 15.03712 7.16335 0.034947 -0.038835 -0.022064
19.52353 15.03011 4.47979 -0.010489 -0.041474 0.050692
20.84313 16.05407 7.64248 0.004889 -0.143240 -0.161729
19.55357 8.33713 5.18359 0.016740 -0.012925 0.006609
20.38836 8.01449 7.46283 -0.008670 -0.050193 -0.023695
15.99734 5.78183 6.06019 0.056044 0.043654 -0.008607
17.00543 7.27813 4.37023 0.017001 0.004180 0.028936
15.97518 8.28391 8.61019 -0.036808 0.023126 -0.020575
16.60501 5.92157 8.66732 0.003582 -0.055265 0.007081
18.34764 8.67862 10.01523 0.034701 0.035079 0.029732
18.97266 7.12428 10.00349 -0.018148 0.055281 -0.001083
19.02493 5.37266 4.32566 -0.058720 -0.003734 0.043882
18.56225 4.38783 5.59717 0.004543 -0.061031 0.065087
-----------------------------------------------------------------------------------
total drift: 0.001729 -0.031796 0.005985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4303691581 eV
energy without entropy= -383.4808263252 energy(sigma->0) = -383.44718821
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.194
4 0.672 1.496 0.013 2.181
5 0.673 1.510 0.017 2.200
6 0.671 1.502 0.017 2.190
7 0.667 0.961 0.335 1.963
8 0.673 0.959 0.317 1.949
9 0.679 0.966 0.270 1.914
10 0.682 0.989 0.238 1.910
11 0.679 0.980 0.235 1.893
12 0.668 0.969 0.341 1.978
13 0.672 0.957 0.317 1.946
14 0.673 0.963 0.274 1.910
15 0.678 0.979 0.235 1.892
16 0.680 0.978 0.235 1.893
17 1.243 2.951 0.010 4.204
18 1.236 2.973 0.005 4.215
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.011 4.199
21 1.243 2.951 0.010 4.205
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.203
24 1.245 2.940 0.010 4.196
25 0.974 2.200 0.006 3.179
26 0.965 2.229 0.014 3.208
27 0.972 2.223 0.015 3.210
28 0.975 2.191 0.006 3.171
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.161
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.153 0.001 0.000 0.154
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.152
64 0.152 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 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.78 3.04 91.93
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): 696.988
User time (sec): 627.007
System time (sec): 69.981
Elapsed time (sec): 699.414
Maximum memory used (kb): 1293296.
Average memory used (kb): N/A
Minor page faults: 435469
Major page faults: 0
Voluntary context switches: 12755