iterations/neb0_image02_iter21_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:49:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 49 1.02 48 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 16 1.75 15 1.76
29 0.624 0.596 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.610 0.635- 72 1.02 71 1.02 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.381- 26 1.02
49 0.195 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 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)
0.351086530 0.555072860 0.421953980
0.363688520 0.446072380 0.568372130
0.455417050 0.539630150 0.411445900
0.590861600 0.327626870 0.309983660
0.526829840 0.369883950 0.463587210
0.514033460 0.227846680 0.268430780
0.332009860 0.522018800 0.532989630
0.406313140 0.597223890 0.417726530
0.226765470 0.505645770 0.555589690
0.171144060 0.422684080 0.678927970
0.222769880 0.356949380 0.522980950
0.586072210 0.361066630 0.427002050
0.574915800 0.238547190 0.292015940
0.652456400 0.480960640 0.460700490
0.643324660 0.589724900 0.598069250
0.613037440 0.615706750 0.408534660
0.335344190 0.582262500 0.608252090
0.279111900 0.499998280 0.524968080
0.407931020 0.641644870 0.512796290
0.406644970 0.648167180 0.329975850
0.614698320 0.311994320 0.495037090
0.608752100 0.436099800 0.431997060
0.590144460 0.199865400 0.386288230
0.604685800 0.201704970 0.212095100
0.207157980 0.426934090 0.587026970
0.223980130 0.369222550 0.409339440
0.123596200 0.470964900 0.671825950
0.636965280 0.562071370 0.487688620
0.624141450 0.596314000 0.299200420
0.696289040 0.609663670 0.634591910
0.350659930 0.514649980 0.371897460
0.326146900 0.592208470 0.399884120
0.359103820 0.614465880 0.595111660
0.360369570 0.405074230 0.519882510
0.351037370 0.428005160 0.632886220
0.399394880 0.457089740 0.576626990
0.487189800 0.567271570 0.410684670
0.453996240 0.509038570 0.350485830
0.456384270 0.505458750 0.468869450
0.433170250 0.671000440 0.523067670
0.435002140 0.656866740 0.301111660
0.221044660 0.551348370 0.633563610
0.201308330 0.532281860 0.477852490
0.158287220 0.350998130 0.687106610
0.194209320 0.447072490 0.760794020
0.268695240 0.335289850 0.547936530
0.189639820 0.303570650 0.543378790
0.250414340 0.393339440 0.381493370
0.195490690 0.380049420 0.375465700
0.123451220 0.518610850 0.695465930
0.100960100 0.465030760 0.621987000
0.571444240 0.359395890 0.264022460
0.626195380 0.332741390 0.290404460
0.613178010 0.264904090 0.477466090
0.507718950 0.402862190 0.419005190
0.525594110 0.391329230 0.531105770
0.510026670 0.320983730 0.465898310
0.504737160 0.174724230 0.263828860
0.504722600 0.252009250 0.205101500
0.493616800 0.250702960 0.321224610
0.592957830 0.151552370 0.384001600
0.591432620 0.197529290 0.153456890
0.674484350 0.452252770 0.541296330
0.684132990 0.480618280 0.383959950
0.615926480 0.651795010 0.604608460
0.627074720 0.536755830 0.659641720
0.563222110 0.615023360 0.416310640
0.630033740 0.684567050 0.426608480
0.607700510 0.558088740 0.268974260
0.655743500 0.599993210 0.274773310
0.717574130 0.572369330 0.652219850
0.713190220 0.648637960 0.607231330
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)
0.35108653 0.55507286 0.42195398
0.36368852 0.44607238 0.56837213
0.45541705 0.53963015 0.41144590
0.59086160 0.32762687 0.30998366
0.52682984 0.36988395 0.46358721
0.51403346 0.22784668 0.26843078
0.33200986 0.52201880 0.53298963
0.40631314 0.59722389 0.41772653
0.22676547 0.50564577 0.55558969
0.17114406 0.42268408 0.67892797
0.22276988 0.35694938 0.52298095
0.58607221 0.36106663 0.42700205
0.57491580 0.23854719 0.29201594
0.65245640 0.48096064 0.46070049
0.64332466 0.58972490 0.59806925
0.61303744 0.61570675 0.40853466
0.33534419 0.58226250 0.60825209
0.27911190 0.49999828 0.52496808
0.40793102 0.64164487 0.51279629
0.40664497 0.64816718 0.32997585
0.61469832 0.31199432 0.49503709
0.60875210 0.43609980 0.43199706
0.59014446 0.19986540 0.38628823
0.60468580 0.20170497 0.21209510
0.20715798 0.42693409 0.58702697
0.22398013 0.36922255 0.40933944
0.12359620 0.47096490 0.67182595
0.63696528 0.56207137 0.48768862
0.62414145 0.59631400 0.29920042
0.69628904 0.60966367 0.63459191
0.35065993 0.51464998 0.37189746
0.32614690 0.59220847 0.39988412
0.35910382 0.61446588 0.59511166
0.36036957 0.40507423 0.51988251
0.35103737 0.42800516 0.63288622
0.39939488 0.45708974 0.57662699
0.48718980 0.56727157 0.41068467
0.45399624 0.50903857 0.35048583
0.45638427 0.50545875 0.46886945
0.43317025 0.67100044 0.52306767
0.43500214 0.65686674 0.30111166
0.22104466 0.55134837 0.63356361
0.20130833 0.53228186 0.47785249
0.15828722 0.35099813 0.68710661
0.19420932 0.44707249 0.76079402
0.26869524 0.33528985 0.54793653
0.18963982 0.30357065 0.54337879
0.25041434 0.39333944 0.38149337
0.19549069 0.38004942 0.37546570
0.12345122 0.51861085 0.69546593
0.10096010 0.46503076 0.62198700
0.57144424 0.35939589 0.26402246
0.62619538 0.33274139 0.29040446
0.61317801 0.26490409 0.47746609
0.50771895 0.40286219 0.41900519
0.52559411 0.39132923 0.53110577
0.51002667 0.32098373 0.46589831
0.50473716 0.17472423 0.26382886
0.50472260 0.25200925 0.20510150
0.49361680 0.25070296 0.32122461
0.59295783 0.15155237 0.38400160
0.59143262 0.19752929 0.15345689
0.67448435 0.45225277 0.54129633
0.68413299 0.48061828 0.38395995
0.61592648 0.65179501 0.60460846
0.62707472 0.53675583 0.65964172
0.56322211 0.61502336 0.41631064
0.63003374 0.68456705 0.42660848
0.60770051 0.55808874 0.26897426
0.65574350 0.59999321 0.27477331
0.71757413 0.57236933 0.65221985
0.71319022 0.64863796 0.60723133
position of ions in cartesian coordinates (Angst):
10.53259590 11.10145720 6.32930970
10.91065560 8.92144760 8.52558195
13.66251150 10.79260300 6.17168850
17.72584800 6.55253740 4.64975490
15.80489520 7.39767900 6.95380815
15.42100380 4.55693360 4.02646170
9.96029580 10.44037600 7.99484445
12.18939420 11.94447780 6.26589795
6.80296410 10.11291540 8.33384535
5.13432180 8.45368160 10.18391955
6.68309640 7.13898760 7.84471425
17.58216630 7.22133260 6.40503075
17.24747400 4.77094380 4.38023910
19.57369200 9.61921280 6.91050735
19.29973980 11.79449800 8.97103875
18.39112320 12.31413500 6.12801990
10.06032570 11.64525000 9.12378135
8.37335700 9.99996560 7.87452120
12.23793060 12.83289740 7.69194435
12.19934910 12.96334360 4.94963775
18.44094960 6.23988640 7.42555635
18.26256300 8.72199600 6.47995590
17.70433380 3.99730800 5.79432345
18.14057400 4.03409940 3.18142650
6.21473940 8.53868180 8.80540455
6.71940390 7.38445100 6.14009160
3.70788600 9.41929800 10.07738925
19.10895840 11.24142740 7.31532930
18.72424350 11.92628000 4.48800630
20.88867120 12.19327340 9.51887865
10.51979790 10.29299960 5.57846190
9.78440700 11.84416940 5.99826180
10.77311460 12.28931760 8.92667490
10.81108710 8.10148460 7.79823765
10.53112110 8.56010320 9.49329330
11.98184640 9.14179480 8.64940485
14.61569400 11.34543140 6.16027005
13.61988720 10.18077140 5.25728745
13.69152810 10.10917500 7.03304175
12.99510750 13.42000880 7.84601505
13.05006420 13.13733480 4.51667490
6.63133980 11.02696740 9.50345415
6.03924990 10.64563720 7.16778735
4.74861660 7.01996260 10.30659915
5.82627960 8.94144980 11.41191030
8.06085720 6.70579700 8.21904795
5.68919460 6.07141300 8.15068185
7.51243020 7.86678880 5.72240055
5.86472070 7.60098840 5.63198550
3.70353660 10.37221700 10.43198895
3.02880300 9.30061520 9.32980500
17.14332720 7.18791780 3.96033690
18.78586140 6.65482780 4.35606690
18.39534030 5.29808180 7.16199135
15.23156850 8.05724380 6.28507785
15.76782330 7.82658460 7.96658655
15.30080010 6.41967460 6.98847465
15.14211480 3.49448460 3.95743290
15.14167800 5.04018500 3.07652250
14.80850400 5.01405920 4.81836915
17.78873490 3.03104740 5.76002400
17.74297860 3.95058580 2.30185335
20.23453050 9.04505540 8.11944495
20.52398970 9.61236560 5.75939925
18.47779440 13.03590020 9.06912690
18.81224160 10.73511660 9.89462580
16.89666330 12.30046720 6.24465960
18.90101220 13.69134100 6.39912720
18.23101530 11.16177480 4.03461390
19.67230500 11.99986420 4.12159965
21.52722390 11.44738660 9.78329775
21.39570660 12.97275920 9.10846995
--------------------------------------------------------------------------------------------------------
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 1508479. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2405
Maximum index for augmentation-charges 4251 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1617907E+04 (-0.4227193E+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 = 14450.66491421
-Hartree energ DENC = -19969.18303681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63824376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02994048
eigenvalues EBANDS = -933.03277415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.90735872 eV
energy without entropy = 1617.93729920 energy(sigma->0) = 1617.91733888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321067E+04 (-0.1243794E+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 = 14450.66491421
-Hartree energ DENC = -19969.18303681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63824376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04660461
eigenvalues EBANDS = -2254.17632034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.84035762 eV
energy without entropy = 296.79375301 energy(sigma->0) = 296.82482275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6548135E+03 (-0.6510965E+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 = 14450.66491421
-Hartree energ DENC = -19969.18303681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63824376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01972315
eigenvalues EBANDS = -2908.96289588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.97309938 eV
energy without entropy = -357.99282253 energy(sigma->0) = -357.97967376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7551018E+02 (-0.7519634E+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 = 14450.66491421
-Hartree energ DENC = -19969.18303681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63824376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03007643
eigenvalues EBANDS = -2984.48343052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48328075 eV
energy without entropy = -433.51335717 energy(sigma->0) = -433.49330622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1713027E+01 (-0.1710320E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2936389 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+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 = 14450.66491421
-Hartree energ DENC = -19969.18303681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63824376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03029153
eigenvalues EBANDS = -2986.19667272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19630784 eV
energy without entropy = -435.22659937 energy(sigma->0) = -435.20640501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606750E+02 (-0.1503634E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3961077 magnetization
Broyden mixing:
rms(total) = 0.20826E+01 rms(broyden)= 0.20818E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20395.96612206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98467983
PAW double counting = 10126.98563610 -9981.50200613
entropy T*S EENTRO = 0.04093484
eigenvalues EBANDS = -2533.57854937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12880699 eV
energy without entropy = -389.16974183 energy(sigma->0) = -389.14245193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3521256E+01 (-0.1240625E+01)
number of electron 183.9999981 magnetization
augmentation part 6.1017739 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20536.08247006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20649487
PAW double counting = 15033.06860081 -14888.30480720
entropy T*S EENTRO = 0.04114575
eigenvalues EBANDS = -2397.44313541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60755142 eV
energy without entropy = -385.64869718 energy(sigma->0) = -385.62126667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1448224E+01 (-0.2203249E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1979136 magnetization
Broyden mixing:
rms(total) = 0.42979E+00 rms(broyden)= 0.42972E+00
rms(prec ) = 0.44925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2637 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20607.25143835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21910826
PAW double counting = 17261.33116781 -17116.77790324
entropy T*S EENTRO = 0.02937326
eigenvalues EBANDS = -2328.61625471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15932716 eV
energy without entropy = -384.18870043 energy(sigma->0) = -384.16911825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5558200E+00 (-0.1233670E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1692066 magnetization
Broyden mixing:
rms(total) = 0.10540E+00 rms(broyden)= 0.10527E+00
rms(prec ) = 0.12419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
2.3102 1.0632 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20686.66579412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37781156
PAW double counting = 18916.21556601 -18771.96124219
entropy T*S EENTRO = 0.01354278
eigenvalues EBANDS = -2252.49001098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60350714 eV
energy without entropy = -383.61704991 energy(sigma->0) = -383.60802140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5836803E-01 (-0.1102283E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1564740 magnetization
Broyden mixing:
rms(total) = 0.78698E-01 rms(broyden)= 0.78667E-01
rms(prec ) = 0.94740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.2292 1.4057 1.0798 1.0798 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20705.15907307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94386287
PAW double counting = 19012.71137555 -18868.42800803
entropy T*S EENTRO = 0.02118637
eigenvalues EBANDS = -2234.54110259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54513911 eV
energy without entropy = -383.56632548 energy(sigma->0) = -383.55220123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3671050E-01 (-0.7610783E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1583592 magnetization
Broyden mixing:
rms(total) = 0.53140E-01 rms(broyden)= 0.53064E-01
rms(prec ) = 0.68114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
2.2076 1.5329 1.1989 1.1989 0.9327 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20721.52645700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22320728
PAW double counting = 18987.27761114 -18842.91103160
entropy T*S EENTRO = 0.04181894
eigenvalues EBANDS = -2218.52019718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50842861 eV
energy without entropy = -383.55024755 energy(sigma->0) = -383.52236825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1144221E-01 (-0.6435797E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1543839 magnetization
Broyden mixing:
rms(total) = 0.73078E-01 rms(broyden)= 0.72881E-01
rms(prec ) = 0.84861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.0902 2.0902 1.0546 1.0546 0.9403 0.9403 0.4659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20733.95040215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48568433
PAW double counting = 18991.51904707 -18847.12640048
entropy T*S EENTRO = 0.03832867
eigenvalues EBANDS = -2206.36986364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49698640 eV
energy without entropy = -383.53531507 energy(sigma->0) = -383.50976262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6503891E-02 (-0.1183877E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1527395 magnetization
Broyden mixing:
rms(total) = 0.35978E-01 rms(broyden)= 0.35643E-01
rms(prec ) = 0.47673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.4592 2.4592 1.1395 1.1395 0.9224 0.9073 0.9073 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20740.98867463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61266882
PAW double counting = 18984.87679022 -18840.46550894
entropy T*S EENTRO = 0.04091131
eigenvalues EBANDS = -2199.47328911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49048251 eV
energy without entropy = -383.53139382 energy(sigma->0) = -383.50411961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3723264E-02 (-0.2555067E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1519238 magnetization
Broyden mixing:
rms(total) = 0.29117E-01 rms(broyden)= 0.29034E-01
rms(prec ) = 0.36811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
2.6575 2.6575 1.0306 1.0306 1.1635 1.1635 0.9983 0.6468 0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20754.86599489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82861996
PAW double counting = 18970.42452432 -18825.97559750
entropy T*S EENTRO = 0.03855795
eigenvalues EBANDS = -2185.84348890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48675925 eV
energy without entropy = -383.52531720 energy(sigma->0) = -383.49961190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4916074E-02 (-0.1976467E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1505926 magnetization
Broyden mixing:
rms(total) = 0.21119E-01 rms(broyden)= 0.21072E-01
rms(prec ) = 0.26883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
3.1626 2.5413 1.0359 1.0359 1.0649 1.0649 0.9213 0.9213 0.4607 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20764.14942355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95959028
PAW double counting = 18957.70034366 -18813.23959199
entropy T*S EENTRO = 0.03879131
eigenvalues EBANDS = -2176.70800483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49167532 eV
energy without entropy = -383.53046663 energy(sigma->0) = -383.50460576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3250334E-02 (-0.5329874E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1494569 magnetization
Broyden mixing:
rms(total) = 0.12378E-01 rms(broyden)= 0.12354E-01
rms(prec ) = 0.17713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
3.4574 2.4634 1.0047 1.0047 1.2076 1.2076 1.0009 0.9472 0.9472 0.4394
0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20769.24320739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02770207
PAW double counting = 18949.51835342 -18805.05145830
entropy T*S EENTRO = 0.03906541
eigenvalues EBANDS = -2171.69200067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49492565 eV
energy without entropy = -383.53399106 energy(sigma->0) = -383.50794746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1198898E-01 (-0.3198949E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1484099 magnetization
Broyden mixing:
rms(total) = 0.10766E-01 rms(broyden)= 0.10755E-01
rms(prec ) = 0.14299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
3.7524 2.4833 1.0895 1.0895 1.4141 1.2336 1.2336 0.8487 0.8750 0.8750
0.4488 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20775.66501373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08175496
PAW double counting = 18944.38897093 -18799.91909586
entropy T*S EENTRO = 0.03854862
eigenvalues EBANDS = -2165.33869936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50691463 eV
energy without entropy = -383.54546325 energy(sigma->0) = -383.51976417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9927865E-02 (-0.1399396E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1484750 magnetization
Broyden mixing:
rms(total) = 0.11655E-01 rms(broyden)= 0.11641E-01
rms(prec ) = 0.14159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
4.7451 2.5240 2.1311 0.9139 0.9139 1.1968 1.1968 0.9848 0.9848 0.9970
0.8830 0.4542 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20780.29497798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10187177
PAW double counting = 18935.18205516 -18790.70954393
entropy T*S EENTRO = 0.03845356
eigenvalues EBANDS = -2160.74132088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51684250 eV
energy without entropy = -383.55529605 energy(sigma->0) = -383.52966035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8831436E-02 (-0.1314643E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1487047 magnetization
Broyden mixing:
rms(total) = 0.57320E-02 rms(broyden)= 0.56738E-02
rms(prec ) = 0.69960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
5.8248 2.7256 2.3712 1.2749 1.0605 1.0605 1.1250 1.1250 0.9499 0.9499
0.7912 0.7912 0.4603 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20784.55460856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12077215
PAW double counting = 18928.86903134 -18784.39416945
entropy T*S EENTRO = 0.03919226
eigenvalues EBANDS = -2156.51251149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52567393 eV
energy without entropy = -383.56486620 energy(sigma->0) = -383.53873802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6083980E-02 (-0.1275053E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1485679 magnetization
Broyden mixing:
rms(total) = 0.63431E-02 rms(broyden)= 0.63204E-02
rms(prec ) = 0.71819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
5.9251 2.7719 2.4340 1.2080 1.2080 0.9679 0.9679 1.1370 1.0914 1.0914
0.8337 0.8337 0.6696 0.4621 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20786.29655789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12252185
PAW double counting = 18928.93555104 -18784.46110686
entropy T*S EENTRO = 0.03943858
eigenvalues EBANDS = -2154.77822445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53175791 eV
energy without entropy = -383.57119649 energy(sigma->0) = -383.54490411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3743290E-02 (-0.2776171E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1484555 magnetization
Broyden mixing:
rms(total) = 0.27619E-02 rms(broyden)= 0.27567E-02
rms(prec ) = 0.34211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
6.4327 3.0285 2.4455 1.4837 1.4837 1.0520 1.0520 0.9848 0.9848 1.1217
0.9550 0.9550 0.7983 0.7983 0.3546 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20786.71653645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11969142
PAW double counting = 18933.27594421 -18788.80187982
entropy T*S EENTRO = 0.03919597
eigenvalues EBANDS = -2154.35853635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53550120 eV
energy without entropy = -383.57469718 energy(sigma->0) = -383.54856653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4871518E-02 (-0.3873924E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1485222 magnetization
Broyden mixing:
rms(total) = 0.30922E-02 rms(broyden)= 0.30757E-02
rms(prec ) = 0.35379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
7.3560 3.5378 2.3068 2.3068 0.9901 0.9901 1.0816 1.0816 0.9027 0.9027
1.2284 1.1077 1.1077 0.8879 0.7356 0.4617 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.35016965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11221209
PAW double counting = 18937.21575440 -18792.74113451
entropy T*S EENTRO = 0.03899165
eigenvalues EBANDS = -2153.72264650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54037272 eV
energy without entropy = -383.57936437 energy(sigma->0) = -383.55336994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2531707E-02 (-0.1268551E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1484260 magnetization
Broyden mixing:
rms(total) = 0.14667E-02 rms(broyden)= 0.14644E-02
rms(prec ) = 0.16625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
7.8133 4.0232 2.4485 2.4485 1.0518 1.0518 1.3418 1.3418 0.9809 0.9809
1.0374 1.0374 0.9161 0.9161 0.8518 0.7179 0.3546 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.67527024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10823052
PAW double counting = 18938.30831199 -18793.83327013
entropy T*S EENTRO = 0.03911523
eigenvalues EBANDS = -2153.39664161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54290443 eV
energy without entropy = -383.58201966 energy(sigma->0) = -383.55594284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1041677E-02 (-0.6636929E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483350 magnetization
Broyden mixing:
rms(total) = 0.69234E-03 rms(broyden)= 0.68553E-03
rms(prec ) = 0.82773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6614
7.9308 4.2930 2.4346 2.4346 1.4671 1.4671 1.0348 1.0348 1.1140 1.1140
1.1230 0.9483 0.9483 0.9133 0.9133 0.8508 0.7279 0.3546 0.4617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.73849193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10573920
PAW double counting = 18937.85237494 -18793.37720983
entropy T*S EENTRO = 0.03918047
eigenvalues EBANDS = -2153.33215877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54394610 eV
energy without entropy = -383.58312658 energy(sigma->0) = -383.55700626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5105750E-03 (-0.1284823E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483400 magnetization
Broyden mixing:
rms(total) = 0.67791E-03 rms(broyden)= 0.67713E-03
rms(prec ) = 0.77394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
8.4446 4.8392 2.6210 2.6210 1.7346 1.7346 1.0441 1.0441 1.2621 1.0657
1.0657 0.9747 0.9747 0.9766 0.9309 0.9309 0.8001 0.7324 0.3546 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.74066850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10486707
PAW double counting = 18937.06944894 -18792.59446384
entropy T*S EENTRO = 0.03918354
eigenvalues EBANDS = -2153.32944370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54445668 eV
energy without entropy = -383.58364022 energy(sigma->0) = -383.55751786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3811728E-03 (-0.2158738E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483698 magnetization
Broyden mixing:
rms(total) = 0.37184E-03 rms(broyden)= 0.37074E-03
rms(prec ) = 0.41722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
8.4110 4.9810 2.5826 2.5826 1.8044 1.8044 1.0544 1.0544 1.1734 1.0595
1.0595 0.9525 0.9525 0.9747 0.9747 0.8697 0.8697 0.8477 0.7283 0.3546
0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.76135683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10447637
PAW double counting = 18936.52695599 -18792.05188618
entropy T*S EENTRO = 0.03915295
eigenvalues EBANDS = -2153.30879995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54483785 eV
energy without entropy = -383.58399080 energy(sigma->0) = -383.55788884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5621103E-04 (-0.2679479E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483739 magnetization
Broyden mixing:
rms(total) = 0.25234E-03 rms(broyden)= 0.25159E-03
rms(prec ) = 0.30226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7378
8.5819 5.2618 2.8107 2.6676 1.9511 1.9511 1.3012 1.3012 1.0475 1.0475
0.9852 0.9852 1.1491 0.9956 0.9956 0.9530 0.9530 0.8777 0.8777 0.7213
0.3546 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.75811274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10445037
PAW double counting = 18936.80251539 -18792.32750291
entropy T*S EENTRO = 0.03914463
eigenvalues EBANDS = -2153.31200861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54489406 eV
energy without entropy = -383.58403870 energy(sigma->0) = -383.55794227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1191670E-03 (-0.4557384E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483685 magnetization
Broyden mixing:
rms(total) = 0.28848E-03 rms(broyden)= 0.28828E-03
rms(prec ) = 0.32057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7308
8.7319 5.6080 3.1980 2.3844 2.0575 1.6910 1.0503 1.0503 1.2530 1.2530
1.2488 1.2488 0.9979 0.9979 0.9507 0.9507 0.9078 0.9078 0.9473 0.8292
0.7269 0.3546 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.76120994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10441023
PAW double counting = 18936.67395366 -18792.19894042
entropy T*S EENTRO = 0.03913621
eigenvalues EBANDS = -2153.30898277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54501323 eV
energy without entropy = -383.58414944 energy(sigma->0) = -383.55805863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3144342E-04 (-0.1480605E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483579 magnetization
Broyden mixing:
rms(total) = 0.18507E-03 rms(broyden)= 0.18432E-03
rms(prec ) = 0.20245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
8.7177 5.6950 3.2136 2.3088 2.2055 1.6321 1.6321 1.1614 1.1614 1.0446
1.0446 1.0832 1.0832 0.9753 0.9753 1.1926 0.9466 0.9466 1.0078 0.3546
0.4616 0.8087 0.8087 0.7167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.76545934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10460782
PAW double counting = 18936.70884850 -18792.23386779
entropy T*S EENTRO = 0.03914852
eigenvalues EBANDS = -2153.30494220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54504467 eV
energy without entropy = -383.58419320 energy(sigma->0) = -383.55809418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1794188E-04 (-0.5545075E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483555 magnetization
Broyden mixing:
rms(total) = 0.94238E-04 rms(broyden)= 0.94079E-04
rms(prec ) = 0.11172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
8.8561 6.0339 3.8286 2.5748 2.5748 1.8014 1.4493 1.4493 1.0447 1.0447
1.3794 1.3794 1.0665 1.0665 0.9869 0.9869 0.3546 0.4616 0.9534 0.9534
1.0501 0.7204 0.8719 0.8719 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.76644959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10463713
PAW double counting = 18936.72651936 -18792.25154248
entropy T*S EENTRO = 0.03914415
eigenvalues EBANDS = -2153.30399099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54506262 eV
energy without entropy = -383.58420677 energy(sigma->0) = -383.55811067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2960580E-04 (-0.1507947E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483614 magnetization
Broyden mixing:
rms(total) = 0.13740E-03 rms(broyden)= 0.13730E-03
rms(prec ) = 0.14652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7649
8.8916 6.2940 4.1229 2.6093 2.5359 1.8154 1.8154 1.2554 1.2554 1.0469
1.0469 1.1005 1.1005 1.2036 0.3546 0.9626 0.9626 0.4616 1.0055 0.8909
0.8909 0.8878 0.8878 0.9242 0.8408 0.7236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.76825505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10458804
PAW double counting = 18936.69157711 -18792.21659614
entropy T*S EENTRO = 0.03914220
eigenvalues EBANDS = -2153.30216819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54509222 eV
energy without entropy = -383.58423442 energy(sigma->0) = -383.55813962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2411347E-05 (-0.2698423E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483614 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66491421
-Hartree energ DENC = -20787.76801652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10459579
PAW double counting = 18936.68632072 -18792.21133749
entropy T*S EENTRO = 0.03914479
eigenvalues EBANDS = -2153.30242172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54509463 eV
energy without entropy = -383.58423942 energy(sigma->0) = -383.55814290
--------------------------------------------------------------------------------------------------------
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 -57.6026 2 -57.5208 3 -57.9184 4 -57.7069 5 -57.6334
6 -58.0386 7 -93.1682 8 -93.4762 9 -93.2758 10 -92.9897
11 -92.9426 12 -93.2475 13 -93.6050 14 -93.2855 15 -93.0248
16 -93.1612 17 -79.4745 18 -79.9053 19 -80.4092 20 -80.1658
21 -79.5679 22 -79.9224 23 -80.5216 24 -80.2974 25 -72.1517
26 -72.3338 27 -72.4782 28 -72.1469 29 -72.6553 30 -72.3742
31 -41.7051 32 -41.6257 33 -43.5259 34 -41.3326 35 -41.2792
36 -41.3656 37 -41.7139 38 -41.7375 39 -41.6846 40 -44.7606
41 -44.5832 42 -40.0354 43 -39.9357 44 -39.9943 45 -39.9884
46 -39.8989 47 -39.9753 48 -43.0414 49 -43.0610 50 -43.1721
51 -43.1898 52 -41.8323 53 -41.7367 54 -43.6495 55 -41.4604
56 -41.4028 57 -41.4745 58 -41.8234 59 -41.8735 60 -41.8068
61 -44.8344 62 -44.7358 63 -40.0618 64 -40.0079 65 -40.1009
66 -40.0785 67 -40.1029 68 -40.1406 69 -43.3617 70 -43.3193
71 -43.1036 72 -43.1231
E-fermi : -5.3265 XC(G=0): -1.0428 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0817 2.00000
2 -24.9209 2.00000
3 -24.5181 2.00000
4 -24.4144 2.00000
5 -24.2654 2.00000
6 -24.2002 2.00000
7 -23.7382 2.00000
8 -23.6774 2.00000
9 -20.8401 2.00000
10 -20.6621 2.00000
11 -20.5341 2.00000
12 -20.4770 2.00000
13 -19.7927 2.00000
14 -19.7120 2.00000
15 -17.3331 2.00000
16 -17.2174 2.00000
17 -16.8386 2.00000
18 -16.7337 2.00000
19 -16.4398 2.00000
20 -16.3458 2.00000
21 -13.7498 2.00000
22 -13.7272 2.00000
23 -13.4680 2.00000
24 -13.3314 2.00000
25 -13.0156 2.00000
26 -12.9532 2.00000
27 -12.5506 2.00000
28 -12.4160 2.00000
29 -12.4121 2.00000
30 -12.3213 2.00000
31 -11.8298 2.00000
32 -11.7482 2.00000
33 -11.7371 2.00000
34 -11.5900 2.00000
35 -11.5183 2.00000
36 -11.4525 2.00000
37 -10.7256 2.00000
38 -10.6213 2.00000
39 -10.3243 2.00000
40 -10.2202 2.00000
41 -10.0410 2.00000
42 -9.9822 2.00000
43 -9.8891 2.00000
44 -9.8050 2.00000
45 -9.7982 2.00000
46 -9.7737 2.00000
47 -9.7057 2.00000
48 -9.6244 2.00000
49 -9.5630 2.00000
50 -9.5012 2.00000
51 -9.3684 2.00000
52 -9.3310 2.00000
53 -9.2874 2.00000
54 -9.1749 2.00000
55 -9.1661 2.00000
56 -9.1020 2.00000
57 -8.8465 2.00000
58 -8.7995 2.00000
59 -8.7522 2.00000
60 -8.7094 2.00000
61 -8.6366 2.00000
62 -8.4768 2.00000
63 -8.3191 2.00000
64 -8.2463 2.00000
65 -8.2210 2.00000
66 -8.1395 2.00000
67 -8.0291 2.00000
68 -8.0238 2.00000
69 -7.8661 2.00000
70 -7.7879 2.00000
71 -7.7369 2.00000
72 -7.5482 2.00000
73 -7.4874 2.00000
74 -7.4050 2.00000
75 -7.3256 2.00000
76 -7.2405 2.00000
77 -7.2041 2.00000
78 -7.1260 2.00000
79 -7.0834 2.00000
80 -7.0095 2.00000
81 -6.8821 2.00000
82 -6.8470 2.00000
83 -6.7218 2.00000
84 -6.6745 2.00000
85 -6.2598 2.00000
86 -6.2443 2.00000
87 -6.0508 2.00000
88 -6.0255 2.00001
89 -5.8259 2.00234
90 -5.5556 2.06877
91 -5.5092 2.02741
92 -5.4614 1.90146
93 -0.9399 -0.00000
94 -0.7416 -0.00000
95 -0.5411 -0.00000
96 -0.4585 -0.00000
97 -0.2907 -0.00000
98 -0.2729 -0.00000
99 -0.1179 -0.00000
100 -0.0578 -0.00000
101 0.0299 0.00000
102 0.1932 0.00000
103 0.2179 0.00000
104 0.2424 0.00000
105 0.2911 0.00000
106 0.3486 0.00000
107 0.3985 0.00000
108 0.4310 0.00000
109 0.4663 0.00000
110 0.4752 0.00000
111 0.5253 0.00000
112 0.5825 0.00000
113 0.6043 0.00000
114 0.6587 0.00000
115 0.7082 0.00000
116 0.7142 0.00000
117 0.7430 0.00000
118 0.7720 0.00000
119 0.8079 0.00000
120 0.8298 0.00000
121 0.8472 0.00000
122 0.8762 0.00000
123 0.9172 0.00000
124 0.9229 0.00000
125 0.9936 0.00000
126 1.0147 0.00000
127 1.0636 0.00000
128 1.0686 0.00000
129 1.0884 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.077 1.330 -0.011 0.156 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.006 0.003 0.136 0.005 -0.006
-0.194 0.156 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.009 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3019.29804 5441.63219 5989.72222 976.34572 1041.45978 -850.57976
Hartree 5106.54477 7464.27561 8216.94101 745.11092 878.23245 -810.20972
E(xc) -724.02141 -723.57311 -724.04301 0.72003 0.40616 0.00941
Local -10106.94042-14868.14342-16211.00251 -1679.01345 -1906.64204 1673.30106
n-local -63.55600 -63.52971 -66.35340 0.24589 0.49408 1.11276
augment 10.07115 9.30664 11.92148 -2.13042 -0.60049 -0.49743
Kinetic 2734.13750 2716.27782 2758.77468 -41.21965 -13.16803 -13.07878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7036218 -10.9912262 -11.2767735 0.0590319 0.1819059 0.0575484
in kB -2.0834753 -1.9566548 -2.0074879 0.0105088 0.0323828 0.0102448
external PRESSURE = -2.0158727 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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-.300E+02 0.125E+03 -.759E+02 0.282E+02 -.122E+03 0.752E+02 0.175E+01 -.246E+01 0.786E+00 0.241E-03 0.684E-04 0.181E-03
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0.936E+02 0.361E+02 -.640E+02 -.905E+02 -.362E+02 0.632E+02 -.305E+01 0.127E+00 0.827E+00 0.401E-04 0.443E-04 0.992E-04
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-.307E+02 0.101E+03 -.194E+02 0.304E+02 -.108E+03 0.174E+02 0.251E+00 0.783E+01 0.201E+01 0.819E-05 0.110E-03 0.706E-04
0.431E+02 -.212E+02 0.291E+02 -.459E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 0.254E-04 0.183E-05 0.258E-04
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.199E+00 -.209E+01 -.496E+01 0.923E-05 -.180E-05 0.790E-05
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.249E+01 0.474E+01 -.225E+00 0.251E-04 0.299E-04 0.305E-04
0.376E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.335E+00 0.115E-04 -.244E-04 0.989E-05
0.368E+02 -.848E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.143E+01 -.234E+01 0.459E+01 -.647E-06 0.496E-04 -.410E-04
0.589E+02 0.178E+01 -.247E+02 -.620E+02 0.437E+00 0.286E+02 0.304E+01 -.222E+01 -.386E+01 -.880E-05 0.421E-04 0.509E-04
-.215E+02 0.126E+03 -.137E+02 0.223E+02 -.134E+03 0.136E+02 -.810E+00 0.826E+01 0.949E-01 0.167E-05 -.310E-04 0.304E-04
0.167E+02 0.298E+02 0.111E+03 -.199E+02 -.307E+02 -.118E+03 0.319E+01 0.838E+00 0.763E+01 -.500E-04 0.578E-05 -.778E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.137E+01 0.125E+01 -.249E+01 -.133E-04 0.312E-04 0.132E-05
-.684E+02 0.227E+01 0.334E+02 0.704E+02 -.229E+01 -.357E+02 -.197E+01 0.174E-01 0.237E+01 -.201E-04 0.255E-04 0.286E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.531E+02 0.265E+02 0.169E+01 -.256E+01 -.267E+00 0.362E-04 -.516E-04 -.189E-04
0.233E+01 0.148E+02 -.516E+02 -.337E+01 -.170E+02 0.536E+02 0.103E+01 0.220E+01 -.195E+01 0.227E-04 0.370E-04 -.428E-04
0.258E+02 -.316E+02 0.117E+01 -.287E+02 0.315E+02 -.936E+00 0.298E+01 0.151E-01 -.245E+00 0.264E-04 -.556E-05 0.827E-05
-.227E+02 -.637E+02 0.674E+00 0.237E+02 0.665E+02 -.144E+00 -.102E+01 -.285E+01 -.544E+00 -.119E-04 -.531E-04 0.162E-04
0.205E+02 0.338E+02 0.657E+02 -.241E+02 -.391E+02 -.690E+02 0.356E+01 0.536E+01 0.327E+01 -.192E-04 0.442E-05 0.169E-04
-.885E+02 -.243E+02 0.533E+02 0.951E+02 0.249E+02 -.559E+02 -.663E+01 -.600E+00 0.263E+01 -.197E-04 -.455E-05 0.316E-04
-.776E+02 0.422E+02 -.377E+02 0.821E+02 -.475E+02 0.397E+02 -.449E+01 0.526E+01 -.198E+01 -.140E-03 0.977E-04 -.757E-04
-.667E+02 -.725E+02 0.140E+02 0.703E+02 0.781E+02 -.168E+02 -.357E+01 -.558E+01 0.281E+01 -.122E-03 -.143E-03 0.331E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.217E+02 0.925E+02 -.284E-12 0.426E-13 0.323E-12 0.430E+02 -.218E+02 -.925E+02 0.175E-02 0.238E-02 0.402E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53260 11.10146 6.32931 0.005676 0.002718 -0.007592
10.91066 8.92145 8.52558 -0.000633 -0.004335 -0.000222
13.66251 10.79260 6.17169 -0.006162 0.002845 0.001049
17.72585 6.55254 4.64975 -0.001957 0.000125 0.002242
15.80490 7.39768 6.95381 -0.002664 -0.003032 -0.004105
15.42100 4.55693 4.02646 -0.003191 -0.002647 0.001351
9.96030 10.44038 7.99484 -0.020496 -0.010860 -0.004907
12.18939 11.94448 6.26590 -0.012405 -0.004060 0.004059
6.80296 10.11292 8.33385 -0.000774 -0.016940 0.001672
5.13432 8.45368 10.18392 -0.001413 0.016359 -0.006235
6.68310 7.13899 7.84471 -0.005679 0.010289 -0.011526
17.58217 7.22133 6.40503 0.004067 -0.011889 -0.001100
17.24747 4.77094 4.38024 0.005149 0.006431 -0.005807
19.57369 9.61921 6.91051 0.002204 0.002326 -0.004263
19.29974 11.79450 8.97104 0.181102 0.056821 0.041789
18.39112 12.31414 6.12802 -0.081840 0.028517 0.177705
10.06033 11.64525 9.12378 0.019132 0.019762 0.002314
8.37336 9.99997 7.87452 0.017974 0.006762 -0.000166
12.23793 12.83290 7.69194 0.010163 0.009849 0.005332
12.19935 12.96334 4.94964 0.026598 0.008226 -0.012543
18.44095 6.23989 7.42556 -0.005371 0.027324 0.001126
18.26256 8.72200 6.47996 0.003676 0.008854 0.005475
17.70433 3.99731 5.79432 0.001552 0.008893 0.002178
18.14057 4.03410 3.18143 0.010238 0.009365 0.016110
6.21474 8.53868 8.80540 -0.000555 0.013207 -0.006028
6.71940 7.38445 6.14009 0.014992 0.003072 0.001825
3.70789 9.41930 10.07739 0.007620 0.007928 0.010659
19.10896 11.24143 7.31533 -0.023857 -0.003933 -0.061245
18.72424 11.92628 4.48801 0.117523 -0.025547 -0.136931
20.88867 12.19327 9.51888 -0.176380 -0.041174 -0.005322
10.51980 10.29300 5.57846 -0.000343 -0.000485 0.002879
9.78441 11.84417 5.99826 0.000115 -0.003389 0.003375
10.77311 12.28932 8.92667 -0.018872 -0.018853 0.003424
10.81109 8.10148 7.79824 -0.001506 -0.003543 0.000193
10.53112 8.56010 9.49329 -0.000906 -0.001358 0.001720
11.98185 9.14179 8.64940 0.002782 0.000206 0.000602
14.61569 11.34543 6.16027 0.005397 0.005916 0.001122
13.61989 10.18077 5.25729 -0.000702 -0.001474 -0.003926
13.69153 10.10918 7.03304 -0.001496 0.000204 0.002870
12.99511 13.42001 7.84602 -0.012487 -0.003633 -0.002421
13.05006 13.13733 4.51667 -0.027044 -0.005972 0.011435
6.63134 11.02697 9.50345 -0.001104 0.000992 -0.001229
6.03925 10.64564 7.16779 -0.001195 0.000743 -0.002462
4.74862 7.01996 10.30660 -0.000581 -0.009157 0.006250
5.82628 8.94145 11.41191 0.000281 0.003119 -0.002819
8.06086 6.70580 8.21905 0.001242 -0.001556 -0.004651
5.68919 6.07141 8.15068 -0.002127 -0.005039 -0.000190
7.51243 7.86679 5.72240 -0.019376 -0.008962 0.005776
5.86472 7.60099 5.63199 0.001343 0.001988 -0.000891
3.70354 10.37222 10.43199 0.001646 -0.011424 -0.006932
3.02880 9.30062 9.32980 0.000675 0.000399 0.001846
17.14333 7.18792 3.96034 0.003104 -0.000117 0.003979
18.78586 6.65483 4.35607 -0.001760 0.001006 0.001279
18.39534 5.29808 7.16199 0.000214 -0.026341 -0.006612
15.23157 8.05724 6.28508 0.003459 0.002198 0.000170
15.76782 7.82658 7.96659 -0.001614 0.001933 0.004048
15.30080 6.41967 6.98847 -0.001846 0.000883 -0.000642
15.14211 3.49448 3.95743 0.004679 -0.004113 0.000253
15.14168 5.04019 3.07652 -0.002660 -0.002715 0.000617
14.80850 5.01406 4.81837 0.002915 -0.004239 0.002281
17.78873 3.03105 5.76002 0.007677 -0.008732 -0.004149
17.74298 3.95059 2.30185 -0.005935 -0.000744 -0.018183
20.23453 9.04506 8.11944 0.004921 -0.004401 0.007056
20.52399 9.61237 5.75940 -0.001790 -0.000439 0.001027
18.47779 13.03590 9.06913 -0.022128 0.021661 -0.004460
18.81224 10.73512 9.89463 -0.016997 -0.031863 0.016863
16.89666 12.30047 6.24466 0.043133 0.002391 -0.005964
18.90101 13.69134 6.39913 0.002698 -0.009865 -0.014120
18.23102 11.16177 4.03461 -0.035714 -0.018449 -0.018554
19.67230 11.99986 4.12160 -0.049456 -0.001407 0.023692
21.52722 11.44739 9.78330 0.025673 -0.012409 0.002787
21.39571 12.97276 9.10847 0.031395 0.031779 -0.014233
-----------------------------------------------------------------------------------
total drift: -0.004564 -0.026486 0.014147
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5450946330 eV
energy without entropy= -383.5842394243 energy(sigma->0) = -383.55814290
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.959 0.334 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508479. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 312.337
User time (sec): 307.926
System time (sec): 4.412
Elapsed time (sec): 312.737
Maximum memory used (kb): 2885452.
Average memory used (kb): N/A
Minor page faults: 255216
Major page faults: 0
Voluntary context switches: 4728