iterations/neb0_image02_iter15_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 01:16:54
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 1.11 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- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.73 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- 48 1.02 49 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- 70 1.01 69 1.02 16 1.73
30 0.696 0.610 0.634- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.11
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 0.382- 26 1.02
49 0.196 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 1.01
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)
0.351095010 0.555072290 0.421932810
0.363699770 0.446096690 0.568355260
0.455419200 0.539616840 0.411438650
0.590861320 0.327612710 0.309974780
0.526830260 0.369869750 0.463584620
0.514022070 0.227867690 0.268431000
0.332000820 0.522032610 0.532964100
0.406321230 0.597211770 0.417711430
0.226761730 0.505663010 0.555623350
0.171135860 0.422672930 0.678905470
0.222772160 0.356961860 0.523018000
0.586073630 0.361070110 0.426980230
0.574914050 0.238528970 0.292036640
0.652446600 0.480968340 0.460661570
0.643388350 0.589733880 0.598087220
0.613013430 0.615754140 0.408639900
0.335342390 0.582324880 0.608230560
0.279151410 0.500046310 0.524978820
0.407947070 0.641637260 0.512795410
0.406667580 0.648137290 0.329927020
0.614703650 0.312054360 0.495019250
0.608748430 0.436148710 0.431981360
0.590160980 0.199860030 0.386302070
0.604652100 0.201601750 0.212163000
0.207171720 0.426951100 0.587046440
0.223993590 0.369276750 0.409418660
0.123607410 0.470969190 0.671784730
0.636955740 0.562071680 0.487665080
0.624182490 0.596458400 0.298765340
0.696130230 0.609535220 0.634387090
0.350659150 0.514657750 0.371880930
0.326163680 0.592229350 0.399885920
0.359095870 0.614476220 0.595143110
0.360375530 0.405097360 0.519859980
0.351031890 0.428032900 0.632865830
0.399412800 0.457090440 0.576632790
0.487198240 0.567260460 0.410669070
0.453994290 0.509023150 0.350469980
0.456385460 0.505443820 0.468868630
0.433182660 0.670958620 0.523078910
0.434999750 0.656882120 0.301136400
0.221042210 0.551349870 0.633589960
0.201308740 0.532268120 0.477891650
0.158267130 0.350970740 0.687061980
0.194188490 0.447018100 0.760803340
0.268694660 0.335287940 0.547983190
0.189644760 0.303572810 0.543388840
0.250418640 0.393338910 0.381536270
0.195501800 0.380027280 0.375485060
0.123442700 0.518580170 0.695485450
0.100953110 0.465025650 0.621956230
0.571440380 0.359364290 0.264023470
0.626187310 0.332726260 0.290396640
0.613164790 0.264910440 0.477475070
0.507708870 0.402838770 0.419018670
0.525600230 0.391326930 0.531113880
0.510034220 0.320962580 0.465933180
0.504697410 0.174754300 0.263800830
0.504747760 0.252037730 0.205078980
0.493598450 0.250755350 0.321182630
0.592899940 0.151526490 0.384053980
0.591419130 0.197503300 0.153444400
0.674474180 0.452236000 0.541292250
0.684155570 0.480613460 0.383978490
0.615924330 0.651841410 0.604706060
0.627074010 0.536765060 0.659792700
0.563265140 0.614941000 0.416333870
0.630026860 0.684573120 0.426736970
0.607771120 0.558068250 0.269064480
0.655691540 0.600006260 0.274821500
0.717611350 0.572295390 0.652235040
0.713207560 0.648681660 0.607119860
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)
0.35109501 0.55507229 0.42193281
0.36369977 0.44609669 0.56835526
0.45541920 0.53961684 0.41143865
0.59086132 0.32761271 0.30997478
0.52683026 0.36986975 0.46358462
0.51402207 0.22786769 0.26843100
0.33200082 0.52203261 0.53296410
0.40632123 0.59721177 0.41771143
0.22676173 0.50566301 0.55562335
0.17113586 0.42267293 0.67890547
0.22277216 0.35696186 0.52301800
0.58607363 0.36107011 0.42698023
0.57491405 0.23852897 0.29203664
0.65244660 0.48096834 0.46066157
0.64338835 0.58973388 0.59808722
0.61301343 0.61575414 0.40863990
0.33534239 0.58232488 0.60823056
0.27915141 0.50004631 0.52497882
0.40794707 0.64163726 0.51279541
0.40666758 0.64813729 0.32992702
0.61470365 0.31205436 0.49501925
0.60874843 0.43614871 0.43198136
0.59016098 0.19986003 0.38630207
0.60465210 0.20160175 0.21216300
0.20717172 0.42695110 0.58704644
0.22399359 0.36927675 0.40941866
0.12360741 0.47096919 0.67178473
0.63695574 0.56207168 0.48766508
0.62418249 0.59645840 0.29876534
0.69613023 0.60953522 0.63438709
0.35065915 0.51465775 0.37188093
0.32616368 0.59222935 0.39988592
0.35909587 0.61447622 0.59514311
0.36037553 0.40509736 0.51985998
0.35103189 0.42803290 0.63286583
0.39941280 0.45709044 0.57663279
0.48719824 0.56726046 0.41066907
0.45399429 0.50902315 0.35046998
0.45638546 0.50544382 0.46886863
0.43318266 0.67095862 0.52307891
0.43499975 0.65688212 0.30113640
0.22104221 0.55134987 0.63358996
0.20130874 0.53226812 0.47789165
0.15826713 0.35097074 0.68706198
0.19418849 0.44701810 0.76080334
0.26869466 0.33528794 0.54798319
0.18964476 0.30357281 0.54338884
0.25041864 0.39333891 0.38153627
0.19550180 0.38002728 0.37548506
0.12344270 0.51858017 0.69548545
0.10095311 0.46502565 0.62195623
0.57144038 0.35936429 0.26402347
0.62618731 0.33272626 0.29039664
0.61316479 0.26491044 0.47747507
0.50770887 0.40283877 0.41901867
0.52560023 0.39132693 0.53111388
0.51003422 0.32096258 0.46593318
0.50469741 0.17475430 0.26380083
0.50474776 0.25203773 0.20507898
0.49359845 0.25075535 0.32118263
0.59289994 0.15152649 0.38405398
0.59141913 0.19750330 0.15344440
0.67447418 0.45223600 0.54129225
0.68415557 0.48061346 0.38397849
0.61592433 0.65184141 0.60470606
0.62707401 0.53676506 0.65979270
0.56326514 0.61494100 0.41633387
0.63002686 0.68457312 0.42673697
0.60777112 0.55806825 0.26906448
0.65569154 0.60000626 0.27482150
0.71761135 0.57229539 0.65223504
0.71320756 0.64868166 0.60711986
position of ions in cartesian coordinates (Angst):
10.53285030 11.10144580 6.32899215
10.91099310 8.92193380 8.52532890
13.66257600 10.79233680 6.17157975
17.72583960 6.55225420 4.64962170
15.80490780 7.39739500 6.95376930
15.42066210 4.55735380 4.02646500
9.96002460 10.44065220 7.99446150
12.18963690 11.94423540 6.26567145
6.80285190 10.11326020 8.33435025
5.13407580 8.45345860 10.18358205
6.68316480 7.13923720 7.84527000
17.58220890 7.22140220 6.40470345
17.24742150 4.77057940 4.38054960
19.57339800 9.61936680 6.90992355
19.30165050 11.79467760 8.97130830
18.39040290 12.31508280 6.12959850
10.06027170 11.64649760 9.12345840
8.37454230 10.00092620 7.87468230
12.23841210 12.83274520 7.69193115
12.20002740 12.96274580 4.94890530
18.44110950 6.24108720 7.42528875
18.26245290 8.72297420 6.47972040
17.70482940 3.99720060 5.79453105
18.13956300 4.03203500 3.18244500
6.21515160 8.53902200 8.80569660
6.71980770 7.38553500 6.14127990
3.70822230 9.41938380 10.07677095
19.10867220 11.24143360 7.31497620
18.72547470 11.92916800 4.48148010
20.88390690 12.19070440 9.51580635
10.51977450 10.29315500 5.57821395
9.78491040 11.84458700 5.99828880
10.77287610 12.28952440 8.92714665
10.81126590 8.10194720 7.79789970
10.53095670 8.56065800 9.49298745
11.98238400 9.14180880 8.64949185
14.61594720 11.34520920 6.16003605
13.61982870 10.18046300 5.25704970
13.69156380 10.10887640 7.03302945
12.99547980 13.41917240 7.84618365
13.04999250 13.13764240 4.51704600
6.63126630 11.02699740 9.50384940
6.03926220 10.64536240 7.16837475
4.74801390 7.01941480 10.30592970
5.82565470 8.94036200 11.41205010
8.06083980 6.70575880 8.21974785
5.68934280 6.07145620 8.15083260
7.51255920 7.86677820 5.72304405
5.86505400 7.60054560 5.63227590
3.70328100 10.37160340 10.43228175
3.02859330 9.30051300 9.32934345
17.14321140 7.18728580 3.96035205
18.78561930 6.65452520 4.35594960
18.39494370 5.29820880 7.16212605
15.23126610 8.05677540 6.28528005
15.76800690 7.82653860 7.96670820
15.30102660 6.41925160 6.98899770
15.14092230 3.49508600 3.95701245
15.14243280 5.04075460 3.07618470
14.80795350 5.01510700 4.81773945
17.78699820 3.03052980 5.76080970
17.74257390 3.95006600 2.30166600
20.23422540 9.04472000 8.11938375
20.52466710 9.61226920 5.75967735
18.47772990 13.03682820 9.07059090
18.81222030 10.73530120 9.89689050
16.89795420 12.29882000 6.24500805
18.90080580 13.69146240 6.40105455
18.23313360 11.16136500 4.03596720
19.67074620 12.00012520 4.12232250
21.52834050 11.44590780 9.78352560
21.39622680 12.97363320 9.10679790
--------------------------------------------------------------------------------------------------------
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 1508472. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2401
Maximum index for augmentation-charges 4248 (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) : 0.1617885E+04 (-0.4227185E+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 = 14450.98227383
-Hartree energ DENC = -19969.52121230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63717980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02982151
eigenvalues EBANDS = -933.03309247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.88527954 eV
energy without entropy = 1617.91510105 energy(sigma->0) = 1617.89522004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321146E+04 (-0.1243859E+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 = 14450.98227383
-Hartree energ DENC = -19969.52121230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63717980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04690070
eigenvalues EBANDS = -2254.25580764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.73928658 eV
energy without entropy = 296.69238588 energy(sigma->0) = 296.72365301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547491E+03 (-0.6510383E+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 = 14450.98227383
-Hartree energ DENC = -19969.52121230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63717980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01993354
eigenvalues EBANDS = -2908.97793993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.00981287 eV
energy without entropy = -358.02974641 energy(sigma->0) = -358.01645739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7547077E+02 (-0.7515703E+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 = 14450.98227383
-Hartree energ DENC = -19969.52121230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63717980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036303
eigenvalues EBANDS = -2984.45914145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48058490 eV
energy without entropy = -433.51094793 energy(sigma->0) = -433.49070591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711541E+01 (-0.1708842E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2936138 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42628E+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 = 14450.98227383
-Hartree energ DENC = -19969.52121230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63717980
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03059344
eigenvalues EBANDS = -2986.17091321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19212625 eV
energy without entropy = -435.22271969 energy(sigma->0) = -435.20232406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606656E+02 (-0.1503283E+02)
number of electron 183.9999978 magnetization
augmentation part 6.3963013 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21210E+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 = 14450.98227383
-Hartree energ DENC = -20396.32920501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98296507
PAW double counting = 10127.21079700 -9981.72710904
entropy T*S EENTRO = 0.04245543
eigenvalues EBANDS = -2533.52945099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12556810 eV
energy without entropy = -389.16802353 energy(sigma->0) = -389.13971991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3518931E+01 (-0.1242956E+01)
number of electron 183.9999978 magnetization
augmentation part 6.1016230 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20536.57971086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20549841
PAW double counting = 15035.19261979 -14890.42851185
entropy T*S EENTRO = 0.04360980
eigenvalues EBANDS = -2397.26412218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60663746 eV
energy without entropy = -385.65024726 energy(sigma->0) = -385.62117406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1452559E+01 (-0.2280857E+00)
number of electron 183.9999977 magnetization
augmentation part 6.1977919 magnetization
Broyden mixing:
rms(total) = 0.42794E+00 rms(broyden)= 0.42789E+00
rms(prec ) = 0.44640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
2.2832 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20607.36763835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20579833
PAW double counting = 17256.75252021 -17112.19823691
entropy T*S EENTRO = 0.02933277
eigenvalues EBANDS = -2328.79983381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15407834 eV
energy without entropy = -384.18341111 energy(sigma->0) = -384.16385593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5756445E+00 (-0.6157121E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1676073 magnetization
Broyden mixing:
rms(total) = 0.96494E-01 rms(broyden)= 0.96412E-01
rms(prec ) = 0.11621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
2.2758 1.0317 1.0317 1.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20688.81285822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44839432
PAW double counting = 18948.20657781 -18803.95714053
entropy T*S EENTRO = 0.03968396
eigenvalues EBANDS = -2250.72707065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57843388 eV
energy without entropy = -383.61811784 energy(sigma->0) = -383.59166187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4948667E-01 (-0.1500866E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1560880 magnetization
Broyden mixing:
rms(total) = 0.83198E-01 rms(broyden)= 0.83068E-01
rms(prec ) = 0.98208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.2669 1.2977 0.9891 0.9891 0.6713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20709.60658251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99990802
PAW double counting = 18999.58407395 -18855.28134175
entropy T*S EENTRO = 0.04694806
eigenvalues EBANDS = -2230.49593241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52894721 eV
energy without entropy = -383.57589527 energy(sigma->0) = -383.54459656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1454690E-01 (-0.7209608E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1536660 magnetization
Broyden mixing:
rms(total) = 0.72183E-01 rms(broyden)= 0.71950E-01
rms(prec ) = 0.88163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.1974 1.6073 1.1445 1.1445 0.9224 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20716.80062648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13816871
PAW double counting = 18999.56766055 -18855.23412584
entropy T*S EENTRO = 0.04591377
eigenvalues EBANDS = -2223.45537045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51440031 eV
energy without entropy = -383.56031408 energy(sigma->0) = -383.52970490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1764633E-01 (-0.9151508E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1559349 magnetization
Broyden mixing:
rms(total) = 0.53449E-01 rms(broyden)= 0.53182E-01
rms(prec ) = 0.66717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.3167 2.3167 1.0945 1.0945 0.8965 0.8965 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20730.94684095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39871000
PAW double counting = 18991.90210331 -18847.51027650
entropy T*S EENTRO = 0.04709812
eigenvalues EBANDS = -2209.61152738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49675398 eV
energy without entropy = -383.54385210 energy(sigma->0) = -383.51245336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9318241E-02 (-0.8702232E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1546826 magnetization
Broyden mixing:
rms(total) = 0.58597E-01 rms(broyden)= 0.58371E-01
rms(prec ) = 0.68121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
2.3206 2.3206 1.1149 1.1149 0.9590 0.9590 0.2856 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20746.71723858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68711681
PAW double counting = 18979.95320938 -18835.51906692
entropy T*S EENTRO = 0.04707221
eigenvalues EBANDS = -2194.16250807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48743574 eV
energy without entropy = -383.53450795 energy(sigma->0) = -383.50312648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3799625E-02 (-0.3628662E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1518612 magnetization
Broyden mixing:
rms(total) = 0.20243E-01 rms(broyden)= 0.19987E-01
rms(prec ) = 0.30918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
2.8542 2.6252 1.0109 1.0109 1.0540 1.0540 0.7963 0.2986 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20750.61474139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75951103
PAW double counting = 18982.07583837 -18837.64009752
entropy T*S EENTRO = 0.04632156
eigenvalues EBANDS = -2190.33444759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48363612 eV
energy without entropy = -383.52995768 energy(sigma->0) = -383.49907664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2990711E-02 (-0.6743270E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1507008 magnetization
Broyden mixing:
rms(total) = 0.16404E-01 rms(broyden)= 0.16402E-01
rms(prec ) = 0.23531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
3.1615 2.4965 1.1331 1.1331 1.1775 1.1775 1.0430 0.7290 0.2921 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20763.76859328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95342089
PAW double counting = 18958.16492094 -18813.69936289
entropy T*S EENTRO = 0.04642451
eigenvalues EBANDS = -2177.40741643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48662683 eV
energy without entropy = -383.53305133 energy(sigma->0) = -383.50210166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1218739E-01 (-0.7003612E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1485467 magnetization
Broyden mixing:
rms(total) = 0.11461E-01 rms(broyden)= 0.11436E-01
rms(prec ) = 0.16484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
3.6572 2.5002 1.4475 1.4475 1.0106 1.0106 0.9602 0.8536 0.8536 0.2923
0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20772.19369574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04247806
PAW double counting = 18949.89885655 -18805.43252368
entropy T*S EENTRO = 0.04743377
eigenvalues EBANDS = -2169.08534261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49881422 eV
energy without entropy = -383.54624799 energy(sigma->0) = -383.51462548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1182066E-01 (-0.2589417E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1486414 magnetization
Broyden mixing:
rms(total) = 0.99143E-02 rms(broyden)= 0.98856E-02
rms(prec ) = 0.12688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
4.4961 2.4716 2.2847 1.0770 1.0770 1.1964 1.1964 0.8884 0.8884 0.8084
0.2925 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20779.65248736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08847568
PAW double counting = 18930.96755994 -18786.49459641
entropy T*S EENTRO = 0.04900139
eigenvalues EBANDS = -2161.69256755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51063488 eV
energy without entropy = -383.55963627 energy(sigma->0) = -383.52696868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1052322E-01 (-0.2631136E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1481301 magnetization
Broyden mixing:
rms(total) = 0.10007E-01 rms(broyden)= 0.99937E-02
rms(prec ) = 0.11589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
4.6855 2.5122 2.3392 1.1188 1.1188 1.1009 1.1009 0.8903 0.8903 0.9771
0.7198 0.2924 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20784.87208354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11805071
PAW double counting = 18927.92521060 -18783.45260425
entropy T*S EENTRO = 0.05101226
eigenvalues EBANDS = -2156.51472331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52115810 eV
energy without entropy = -383.57217036 energy(sigma->0) = -383.53816219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3766420E-02 (-0.1032585E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1482871 magnetization
Broyden mixing:
rms(total) = 0.92076E-02 rms(broyden)= 0.92021E-02
rms(prec ) = 0.10657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
4.7802 2.4758 2.3613 1.1505 1.1505 0.8993 0.8993 1.0850 1.0850 0.9709
0.7900 0.7900 0.2924 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20785.76548449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11549622
PAW double counting = 18929.15525481 -18784.68227978
entropy T*S EENTRO = 0.05167992
eigenvalues EBANDS = -2155.62357064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52492452 eV
energy without entropy = -383.57660444 energy(sigma->0) = -383.54215116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2820434E-02 (-0.3171661E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1482567 magnetization
Broyden mixing:
rms(total) = 0.63206E-02 rms(broyden)= 0.63187E-02
rms(prec ) = 0.76695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
5.1705 2.5520 2.5520 1.5134 1.5134 0.9950 0.9950 1.1980 1.0660 1.0660
0.9189 0.9189 0.7278 0.2924 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20786.40738368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11481787
PAW double counting = 18932.11147229 -18787.63793664
entropy T*S EENTRO = 0.05197328
eigenvalues EBANDS = -2154.98466751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52774496 eV
energy without entropy = -383.57971824 energy(sigma->0) = -383.54506938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.7757100E-02 (-0.2089120E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1481779 magnetization
Broyden mixing:
rms(total) = 0.85375E-02 rms(broyden)= 0.85184E-02
rms(prec ) = 0.93578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
5.4142 2.7415 2.4042 1.3274 1.3274 1.0538 1.0538 1.2102 1.0509 1.0509
0.9464 0.9464 0.7101 0.2924 0.2924 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20788.08694455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10957514
PAW double counting = 18938.08970659 -18793.61536880
entropy T*S EENTRO = 0.05140712
eigenvalues EBANDS = -2153.30785699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53550206 eV
energy without entropy = -383.58690917 energy(sigma->0) = -383.55263776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.9137989E-03 (-0.8821315E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1482415 magnetization
Broyden mixing:
rms(total) = 0.43105E-02 rms(broyden)= 0.43000E-02
rms(prec ) = 0.48855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
5.5106 2.8170 2.3942 1.4205 1.4205 1.0619 1.0619 1.1981 1.0513 1.0513
0.9436 0.9436 0.6947 0.2924 0.2924 0.3877 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20788.16892098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11191426
PAW double counting = 18935.45395979 -18790.97961939
entropy T*S EENTRO = 0.05185789
eigenvalues EBANDS = -2153.22775925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53458826 eV
energy without entropy = -383.58644615 energy(sigma->0) = -383.55187422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1784831E-02 (-0.9133595E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1481725 magnetization
Broyden mixing:
rms(total) = 0.33616E-02 rms(broyden)= 0.33614E-02
rms(prec ) = 0.39190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
6.8021 3.3556 2.2636 2.2636 1.1691 1.1691 1.2444 1.1188 0.9630 0.9630
0.9444 0.9444 0.8444 0.8444 0.7401 0.2924 0.2924 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20788.48783346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11027455
PAW double counting = 18936.28837196 -18791.81395916
entropy T*S EENTRO = 0.05174162
eigenvalues EBANDS = -2152.90894802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53637309 eV
energy without entropy = -383.58811471 energy(sigma->0) = -383.55362030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4060945E-02 (-0.4187088E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1481325 magnetization
Broyden mixing:
rms(total) = 0.49504E-02 rms(broyden)= 0.49464E-02
rms(prec ) = 0.54616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
7.0668 3.4182 2.1993 2.1993 1.5656 1.5656 1.2251 1.2251 0.9675 0.9675
0.9976 0.9976 0.9013 0.9013 0.7058 0.2924 0.2924 0.5060 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.36022504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10576365
PAW double counting = 18938.08528882 -18793.60979071
entropy T*S EENTRO = 0.05147833
eigenvalues EBANDS = -2152.03692852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54043403 eV
energy without entropy = -383.59191237 energy(sigma->0) = -383.55759348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1148588E-02 (-0.5029074E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1482178 magnetization
Broyden mixing:
rms(total) = 0.15291E-02 rms(broyden)= 0.15049E-02
rms(prec ) = 0.17121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
7.2075 3.4332 2.2800 2.2800 1.5559 1.5559 1.1190 1.1190 1.1127 1.1127
0.9547 0.9547 0.9477 0.7900 0.7900 0.7671 0.2924 0.2924 0.4773 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.48607826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10354040
PAW double counting = 18936.46163618 -18791.98588485
entropy T*S EENTRO = 0.05185887
eigenvalues EBANDS = -2151.91063439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54158262 eV
energy without entropy = -383.59344149 energy(sigma->0) = -383.55886891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5114828E-03 (-0.4574429E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1482586 magnetization
Broyden mixing:
rms(total) = 0.16585E-02 rms(broyden)= 0.16575E-02
rms(prec ) = 0.18122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
7.2584 3.4586 2.1246 2.1246 1.6578 1.6578 1.3465 1.3465 1.0446 1.0446
1.1043 1.1043 0.8383 0.8383 0.8668 0.8668 0.2924 0.2924 0.6656 0.5192
0.5192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.53174619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10252196
PAW double counting = 18936.68481628 -18792.20897116
entropy T*S EENTRO = 0.05184019
eigenvalues EBANDS = -2151.86453461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54209411 eV
energy without entropy = -383.59393430 energy(sigma->0) = -383.55937417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6512756E-03 (-0.3369187E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1482332 magnetization
Broyden mixing:
rms(total) = 0.64792E-03 rms(broyden)= 0.64715E-03
rms(prec ) = 0.78588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
7.6536 3.9385 2.4817 2.4817 1.8917 1.3528 1.3528 1.3057 1.3057 1.0761
1.0761 0.8855 0.8855 0.9709 0.8936 0.8936 0.8033 0.7124 0.2924 0.2924
0.5030 0.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.59522466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10153982
PAW double counting = 18936.89259159 -18792.41685392
entropy T*S EENTRO = 0.05178802
eigenvalues EBANDS = -2151.80056566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54274538 eV
energy without entropy = -383.59453340 energy(sigma->0) = -383.56000805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4440623E-03 (-0.1302761E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1482010 magnetization
Broyden mixing:
rms(total) = 0.61715E-03 rms(broyden)= 0.61677E-03
rms(prec ) = 0.71822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
8.1852 4.4201 2.5354 2.5354 1.3771 1.3771 1.5150 1.5150 1.5362 1.2246
0.9807 1.0098 1.0098 0.9412 0.9412 0.8357 0.8357 0.2924 0.2924 0.7286
0.7045 0.5102 0.5102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.66047976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10086204
PAW double counting = 18936.89769019 -18792.42206391
entropy T*S EENTRO = 0.05181531
eigenvalues EBANDS = -2151.73499275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54318944 eV
energy without entropy = -383.59500475 energy(sigma->0) = -383.56046121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2338892E-03 (-0.1201846E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1481667 magnetization
Broyden mixing:
rms(total) = 0.31590E-03 rms(broyden)= 0.31448E-03
rms(prec ) = 0.37603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
8.3601 4.9195 2.5396 2.5396 1.9780 1.9780 1.3269 1.3269 1.1722 1.1722
1.1140 1.1140 0.8832 0.8832 1.0477 0.9200 0.9200 0.8226 0.8226 0.2924
0.2924 0.6879 0.5095 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.72402296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10064442
PAW double counting = 18937.10760751 -18792.63200094
entropy T*S EENTRO = 0.05177861
eigenvalues EBANDS = -2151.67140941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54342333 eV
energy without entropy = -383.59520194 energy(sigma->0) = -383.56068287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1488224E-03 (-0.6590974E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1481513 magnetization
Broyden mixing:
rms(total) = 0.41854E-03 rms(broyden)= 0.41799E-03
rms(prec ) = 0.46202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6230
8.6053 5.1802 2.6119 2.6119 2.1293 1.5921 1.5921 1.6751 1.3730 1.3730
1.1277 1.1277 0.9606 0.9606 0.8411 0.8411 1.0215 1.0215 0.8135 0.8135
0.2924 0.2924 0.6987 0.5093 0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.74076594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10047269
PAW double counting = 18937.14515715 -18792.66961577
entropy T*S EENTRO = 0.05176751
eigenvalues EBANDS = -2151.65456722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54357215 eV
energy without entropy = -383.59533967 energy(sigma->0) = -383.56082799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9013460E-04 (-0.5600572E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1481552 magnetization
Broyden mixing:
rms(total) = 0.18406E-03 rms(broyden)= 0.18313E-03
rms(prec ) = 0.20444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
8.6637 5.6457 2.9062 2.6481 2.0106 2.0106 1.8399 1.3899 1.3899 1.1576
1.1576 1.2755 0.8453 0.8453 0.9707 0.9707 0.9392 0.9392 1.0176 0.9747
0.2924 0.2924 0.7736 0.6947 0.5093 0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.74864425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10036120
PAW double counting = 18936.81638157 -18792.34082603
entropy T*S EENTRO = 0.05179514
eigenvalues EBANDS = -2151.64670934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54366229 eV
energy without entropy = -383.59545743 energy(sigma->0) = -383.56092734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3502231E-04 (-0.2474883E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1481590 magnetization
Broyden mixing:
rms(total) = 0.12923E-03 rms(broyden)= 0.12909E-03
rms(prec ) = 0.14250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6113
8.7039 5.6678 2.9079 2.6277 2.0277 2.0277 1.9296 1.3976 1.3976 1.1380
1.1380 1.3286 0.8410 0.8410 0.9542 0.9542 0.9774 0.9774 0.9536 0.9536
0.2924 0.2924 0.7260 0.7260 0.7059 0.5093 0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.75549586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10043342
PAW double counting = 18936.80106662 -18792.32549063
entropy T*S EENTRO = 0.05179471
eigenvalues EBANDS = -2151.63998500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54369731 eV
energy without entropy = -383.59549203 energy(sigma->0) = -383.56096222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5032327E-05 (-0.5379581E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1481590 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.98227383
-Hartree energ DENC = -20789.75714716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10045008
PAW double counting = 18936.84025579 -18792.36468847
entropy T*S EENTRO = 0.05179103
eigenvalues EBANDS = -2151.63834303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54370234 eV
energy without entropy = -383.59549337 energy(sigma->0) = -383.56096602
--------------------------------------------------------------------------------------------------------
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 -57.6043 2 -57.5300 3 -57.8950 4 -57.6731 5 -57.6042
6 -58.0169 7 -93.1795 8 -93.4652 9 -93.3305 10 -93.0535
11 -93.0037 12 -93.2119 13 -93.5787 14 -93.2268 15 -93.0231
16 -93.0350 17 -79.4807 18 -79.9418 19 -80.3969 20 -80.1498
21 -79.5385 22 -79.8689 23 -80.4979 24 -80.2738 25 -72.2304
26 -72.4048 27 -72.5522 28 -72.0726 29 -72.3626 30 -72.5346
31 -41.7092 32 -41.6288 33 -43.5398 34 -41.3421 35 -41.2887
36 -41.3698 37 -41.6825 38 -41.7126 39 -41.6620 40 -44.7528
41 -44.5761 42 -40.0898 43 -39.9898 44 -40.0516 45 -40.0482
46 -39.9541 47 -40.0350 48 -43.1088 49 -43.1229 50 -43.2415
51 -43.2531 52 -41.7989 53 -41.7044 54 -43.6112 55 -41.4313
56 -41.3721 57 -41.4468 58 -41.8016 59 -41.8518 60 -41.7860
61 -44.8088 62 -44.7042 63 -40.0128 64 -39.9435 65 -40.0793
66 -40.0417 67 -40.0249 68 -40.0202 69 -43.1324 70 -43.1352
71 -43.1887 72 -43.1962
E-fermi : -5.3990 XC(G=0): -1.0447 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0569 2.00000
2 -24.9098 2.00000
3 -24.4911 2.00000
4 -24.4049 2.00000
5 -24.2240 2.00000
6 -24.2234 2.00000
7 -23.6965 2.00000
8 -23.6954 2.00000
9 -20.7327 2.00000
10 -20.7044 2.00000
11 -20.5459 2.00000
12 -20.5378 2.00000
13 -19.7849 2.00000
14 -19.7234 2.00000
15 -17.3060 2.00000
16 -17.2079 2.00000
17 -16.8113 2.00000
18 -16.7261 2.00000
19 -16.4105 2.00000
20 -16.3477 2.00000
21 -13.7542 2.00000
22 -13.7084 2.00000
23 -13.4287 2.00000
24 -13.3372 2.00000
25 -13.0182 2.00000
26 -12.9360 2.00000
27 -12.5251 2.00000
28 -12.4103 2.00000
29 -12.3823 2.00000
30 -12.3612 2.00000
31 -11.7866 2.00000
32 -11.7782 2.00000
33 -11.6519 2.00000
34 -11.5955 2.00000
35 -11.5216 2.00000
36 -11.5182 2.00000
37 -10.6670 2.00000
38 -10.6597 2.00000
39 -10.2897 2.00000
40 -10.2154 2.00000
41 -10.0105 2.00000
42 -9.9726 2.00000
43 -9.8648 2.00000
44 -9.8487 2.00000
45 -9.7837 2.00000
46 -9.7726 2.00000
47 -9.6839 2.00000
48 -9.6159 2.00000
49 -9.5006 2.00000
50 -9.4687 2.00000
51 -9.3839 2.00000
52 -9.3378 2.00000
53 -9.2531 2.00000
54 -9.1973 2.00000
55 -9.1356 2.00000
56 -9.1107 2.00000
57 -8.8351 2.00000
58 -8.8245 2.00000
59 -8.7461 2.00000
60 -8.6653 2.00000
61 -8.6062 2.00000
62 -8.5138 2.00000
63 -8.2882 2.00000
64 -8.2505 2.00000
65 -8.1785 2.00000
66 -8.1621 2.00000
67 -8.0192 2.00000
68 -7.9903 2.00000
69 -7.8414 2.00000
70 -7.7782 2.00000
71 -7.6738 2.00000
72 -7.5957 2.00000
73 -7.4549 2.00000
74 -7.3734 2.00000
75 -7.2948 2.00000
76 -7.2944 2.00000
77 -7.2162 2.00000
78 -7.0790 2.00000
79 -7.0702 2.00000
80 -7.0491 2.00000
81 -6.8812 2.00000
82 -6.8145 2.00000
83 -6.7336 2.00000
84 -6.6400 2.00000
85 -6.3066 2.00000
86 -6.2180 2.00000
87 -6.0372 2.00006
88 -6.0162 2.00011
89 -5.6271 2.06846
90 -5.6230 2.06702
91 -5.5584 1.97841
92 -5.5299 1.88594
93 -0.9106 -0.00000
94 -0.7209 -0.00000
95 -0.4987 -0.00000
96 -0.4779 -0.00000
97 -0.3083 -0.00000
98 -0.2734 -0.00000
99 -0.0984 -0.00000
100 -0.0498 0.00000
101 0.0612 0.00000
102 0.1982 0.00000
103 0.2316 0.00000
104 0.2578 0.00000
105 0.3029 0.00000
106 0.3537 0.00000
107 0.4027 0.00000
108 0.4222 0.00000
109 0.4796 0.00000
110 0.4967 0.00000
111 0.5192 0.00000
112 0.5783 0.00000
113 0.5989 0.00000
114 0.6742 0.00000
115 0.6992 0.00000
116 0.7109 0.00000
117 0.7344 0.00000
118 0.7844 0.00000
119 0.8037 0.00000
120 0.8229 0.00000
121 0.8556 0.00000
122 0.8788 0.00000
123 0.9135 0.00000
124 0.9254 0.00000
125 0.9966 0.00000
126 1.0235 0.00000
127 1.0560 0.00000
128 1.0606 0.00000
129 1.0768 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 8.441
-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 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.078 1.330 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 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 0.010 -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 3021.15354 5441.55791 5988.25841 977.08703 1041.09069 -850.08870
Hartree 5103.42246 7467.37567 8218.95778 744.75504 876.67350 -811.03585
E(xc) -724.01746 -723.56278 -724.04184 0.71651 0.39515 0.01101
Local -10104.83845-14871.63993-16211.92833 -1678.99488 -1904.32402 1673.78635
n-local -63.45826 -63.60804 -66.33229 0.31673 0.69288 1.15385
augment 10.06489 9.32513 11.91262 -2.14451 -0.62926 -0.49772
Kinetic 2733.78546 2716.57044 2758.71559 -41.51197 -13.84156 -13.11965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1250690 -11.2188551 -11.6953216 0.2239542 0.0573801 0.2092922
in kB -1.9804815 -1.9971773 -2.0819977 0.0398683 0.0102148 0.0372581
external PRESSURE = -2.0198855 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.845E+02 -.155E+02 0.116E+03 -.832E+02 0.154E+02 -.113E+03 -.136E+01 0.181E+00 -.338E+01 0.223E-03 0.117E-04 -.332E-04
-.300E+02 0.125E+03 -.760E+02 0.283E+02 -.122E+03 0.752E+02 0.172E+01 -.247E+01 0.790E+00 0.299E-03 0.734E-04 0.270E-03
-.543E+02 0.146E+02 0.422E+02 0.520E+02 -.128E+02 -.418E+02 0.224E+01 -.178E+01 -.371E+00 0.317E-03 -.440E-04 0.321E-04
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0.936E+02 0.361E+02 -.640E+02 -.905E+02 -.363E+02 0.632E+02 -.306E+01 0.119E+00 0.841E+00 0.553E-04 0.245E-03 0.146E-03
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.854E+02 -.697E+02 -.295E+01 -.225E+00 -.842E+00 0.122E-03 0.181E-03 0.959E-04
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0.737E+01 0.344E+02 0.670E+01 -.960E+01 -.367E+02 -.697E+01 0.224E+01 0.235E+01 0.253E+00 -.928E-04 0.137E-03 0.187E-03
0.161E+02 0.492E+02 0.756E+02 -.185E+02 -.472E+02 -.765E+02 0.245E+01 -.200E+01 0.941E+00 0.447E-04 0.189E-03 0.221E-03
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0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.184E+03 0.304E+03 0.250E+02 0.154E+01 -.286E+02 0.318E-03 -.206E-03 0.301E-03
0.141E+03 -.383E+01 0.485E+02 -.140E+03 -.615E+01 -.595E+02 -.101E+01 0.996E+01 0.110E+02 0.315E-03 0.204E-03 0.223E-03
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0.725E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.355E+02 -.117E+02 0.705E+01 0.331E-03 -.480E-03 0.125E-03
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0.127E+03 0.629E+02 -.540E+02 -.126E+03 -.645E+02 0.547E+02 -.316E+00 0.159E+01 -.658E+00 0.940E-04 0.129E-03 0.364E-03
0.100E+03 0.132E+03 0.161E+03 -.980E+02 -.147E+03 -.159E+03 -.240E+01 0.153E+02 -.257E+01 -.478E-04 0.141E-03 -.170E-03
0.206E+03 -.309E+02 -.701E+02 -.206E+03 0.212E+02 0.794E+02 -.277E+00 0.963E+01 -.936E+01 -.371E-04 0.153E-03 -.173E-03
-.106E+03 -.929E+02 -.406E+02 0.106E+03 0.938E+02 0.404E+02 -.610E+00 -.928E+00 0.291E+00 -.132E-03 0.170E-03 -.603E-04
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0.188E+02 0.433E+02 0.690E+02 -.189E+02 -.471E+02 -.726E+02 0.113E+00 0.384E+01 0.361E+01 0.524E-04 -.193E-05 -.462E-04
0.645E+02 -.535E+02 0.447E+02 -.681E+02 0.571E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.328E-04 -.847E-05 -.193E-04
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0.144E+01 0.713E+02 0.273E+02 -.192E+01 -.753E+02 -.308E+02 0.481E+00 0.404E+01 0.351E+01 0.734E-04 0.270E-04 0.467E-04
0.118E+02 0.434E+02 -.717E+02 -.136E+02 -.452E+02 0.764E+02 0.184E+01 0.179E+01 -.474E+01 0.648E-04 0.926E-05 0.119E-03
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-.116E+02 0.355E+02 -.412E+02 0.118E+02 -.389E+02 0.455E+02 -.193E+00 0.337E+01 -.422E+01 0.861E-04 -.237E-05 0.452E-04
-.742E+02 -.907E+02 -.355E+02 0.806E+02 0.958E+02 0.370E+02 -.638E+01 -.509E+01 -.151E+01 0.728E-04 -.484E-04 0.329E-04
-.741E+02 -.473E+02 0.709E+02 0.813E+02 0.490E+02 -.748E+02 -.715E+01 -.164E+01 0.388E+01 0.689E-04 -.931E-04 0.175E-04
0.293E+02 -.470E+02 -.378E+02 -.296E+02 0.489E+02 0.402E+02 0.306E+00 -.193E+01 -.241E+01 0.317E-04 0.460E-05 0.460E-04
0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 -.207E-04 0.284E-04 -.116E-04
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0.184E+01 -.342E+01 -.554E+02 -.398E+00 0.441E+01 0.580E+02 -.144E+01 -.990E+00 -.256E+01 0.110E-03 -.245E-05 0.456E-04
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0.392E+02 0.563E+02 -.506E+01 -.412E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.631E+00 -.553E-05 -.168E-04 0.432E-04
-.356E+02 -.112E+02 0.612E+02 0.413E+02 0.145E+02 -.642E+02 -.565E+01 -.331E+01 0.299E+01 0.112E-03 0.807E-04 -.100E-03
0.829E+02 0.987E+00 0.623E+02 -.889E+02 0.425E+00 -.659E+02 0.602E+01 -.141E+01 0.363E+01 -.121E-03 0.486E-04 -.923E-04
0.331E+02 -.777E+02 -.370E+02 -.331E+02 0.845E+02 0.396E+02 0.645E-01 -.674E+01 -.262E+01 -.507E-05 0.167E-03 0.313E-04
0.830E+02 0.404E+01 0.469E+02 -.878E+02 -.492E+01 -.521E+02 0.486E+01 0.886E+00 0.523E+01 -.139E-03 0.117E-04 -.165E-03
0.205E+02 -.352E+02 0.668E+02 -.233E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.329E+01 -.122E-04 0.664E-04 0.305E-04
-.819E+02 -.507E+01 0.435E+02 0.870E+02 0.559E+01 -.449E+02 -.506E+01 -.514E+00 0.143E+01 -.535E-04 0.515E-04 0.457E-04
-.306E+02 0.101E+03 -.195E+02 0.304E+02 -.108E+03 0.175E+02 0.254E+00 0.780E+01 0.200E+01 -.167E-04 0.920E-04 0.539E-04
0.431E+02 -.212E+02 0.291E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 0.537E-04 0.307E-04 0.532E-04
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.197E+00 -.209E+01 -.496E+01 0.142E-04 0.399E-04 0.103E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.228E+00 0.507E-04 0.107E-03 0.453E-04
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.337E+00 0.133E-04 -.211E-04 0.161E-04
0.367E+02 -.849E+01 0.671E+02 -.381E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 -.381E-05 0.884E-04 -.670E-04
0.589E+02 0.174E+01 -.247E+02 -.620E+02 0.481E+00 0.286E+02 0.304E+01 -.222E+01 -.386E+01 -.200E-05 0.777E-04 0.689E-04
-.212E+02 0.126E+03 -.138E+02 0.220E+02 -.134E+03 0.137E+02 -.791E+00 0.826E+01 0.901E-01 -.123E-04 0.706E-04 0.571E-04
0.166E+02 0.297E+02 0.111E+03 -.197E+02 -.305E+02 -.118E+03 0.318E+01 0.822E+00 0.762E+01 -.420E-04 0.297E-04 -.498E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.998E-05 0.253E-04 0.473E-04
-.684E+02 0.227E+01 0.333E+02 0.704E+02 -.228E+01 -.357E+02 -.196E+01 0.126E-01 0.237E+01 -.452E-04 0.400E-04 0.398E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.530E+02 0.265E+02 0.169E+01 -.255E+01 -.261E+00 -.904E-05 -.306E-04 0.143E-04
0.237E+01 0.147E+02 -.516E+02 -.340E+01 -.169E+02 0.535E+02 0.104E+01 0.220E+01 -.194E+01 -.258E-04 -.722E-05 -.413E-05
0.258E+02 -.315E+02 0.121E+01 -.288E+02 0.315E+02 -.964E+00 0.298E+01 0.206E-01 -.233E+00 0.241E-04 -.509E-04 0.324E-05
-.227E+02 -.636E+02 0.679E+00 0.237E+02 0.665E+02 -.134E+00 -.102E+01 -.285E+01 -.533E+00 -.140E-04 -.110E-03 0.267E-04
0.206E+02 0.341E+02 0.653E+02 -.242E+02 -.396E+02 -.686E+02 0.357E+01 0.539E+01 0.323E+01 -.167E-04 0.341E-04 0.900E-04
-.890E+02 -.242E+02 0.531E+02 0.959E+02 0.248E+02 -.558E+02 -.675E+01 -.597E+00 0.263E+01 -.131E-03 -.471E-04 0.110E-03
-.777E+02 0.417E+02 -.377E+02 0.820E+02 -.468E+02 0.397E+02 -.448E+01 0.518E+01 -.198E+01 -.625E-04 0.594E-04 -.256E-04
-.667E+02 -.722E+02 0.136E+02 0.702E+02 0.776E+02 -.163E+02 -.355E+01 -.550E+01 0.276E+01 -.607E-04 -.973E-04 0.587E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.222E+02 0.913E+02 0.568E-12 0.284E-13 0.213E-13 0.430E+02 -.222E+02 -.913E+02 0.253E-02 0.242E-02 0.472E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53285 11.10145 6.32899 -0.006847 0.005126 -0.000023
10.91099 8.92193 8.52533 -0.005131 -0.004807 0.003287
13.66258 10.79234 6.17158 -0.005962 0.001553 0.001393
17.72584 6.55225 4.64962 -0.007143 -0.012043 0.005323
15.80491 7.39739 6.95377 -0.004826 -0.003517 0.004953
15.42066 4.55735 4.02646 -0.002762 -0.005456 -0.002270
9.96002 10.44065 7.99446 0.055291 0.024344 0.007818
12.18964 11.94424 6.26567 0.011127 0.005901 -0.000176
6.80285 10.11326 8.33435 0.062110 0.007840 -0.020109
5.13408 8.45346 10.18358 0.001252 -0.003360 0.016529
6.68316 7.13924 7.84527 0.010162 -0.014939 -0.001646
17.58221 7.22140 6.40470 0.014236 0.038159 -0.008697
17.24742 4.77058 4.38055 0.000493 0.018012 -0.002039
19.57340 9.61937 6.90992 0.007679 0.043164 -0.016850
19.30165 11.79468 8.97131 -0.210291 -0.068434 -0.097304
18.39040 12.31508 6.12960 0.054377 -0.026000 -0.213648
10.06027 11.64650 9.12346 -0.022181 -0.028551 -0.000968
8.37454 10.00093 7.87468 -0.091225 -0.013102 0.012231
12.23841 12.83275 7.69193 -0.015143 -0.007104 -0.002613
12.20003 12.96275 4.94891 -0.024733 -0.005503 0.017958
18.44111 6.24109 7.42529 0.000769 -0.032389 0.001413
18.26245 8.72297 6.47972 -0.027084 -0.042234 0.003574
17.70483 3.99720 5.79453 0.000512 -0.003146 0.006315
18.13956 4.03204 3.18244 0.001231 0.001567 -0.024242
6.21515 8.53902 8.80570 -0.006433 0.006261 -0.003281
6.71981 7.38553 6.14128 -0.015803 0.003385 -0.006346
3.70822 9.41938 10.07677 -0.005031 -0.001745 -0.011132
19.10867 11.24143 7.31498 0.043352 0.002357 0.100340
18.72547 11.92917 4.48148 -0.171361 0.088987 0.229301
20.88391 12.19070 9.51581 0.306134 0.055167 0.007474
10.51977 10.29315 5.57821 0.000582 -0.003116 -0.001333
9.78491 11.84459 5.99829 -0.000222 -0.003573 0.001328
10.77288 12.28952 8.92715 0.015474 0.010232 -0.007738
10.81127 8.10195 7.79790 0.000183 -0.002243 0.001532
10.53096 8.56066 9.49299 0.001849 -0.002007 0.000343
11.98238 9.14181 8.64949 -0.004295 0.000889 -0.001190
14.61595 11.34521 6.16004 0.000162 0.002338 0.000411
13.61983 10.18046 5.25705 0.000735 0.001001 -0.000305
13.69156 10.10888 7.03303 -0.000532 0.001656 0.000356
12.99548 13.41917 7.84618 0.007131 0.009367 -0.000150
13.04999 13.13764 4.51705 0.018304 0.001704 -0.010175
6.63127 11.02700 9.50385 -0.003420 -0.000179 0.002711
6.03926 10.64536 7.16837 -0.005648 -0.000403 -0.004169
4.74801 7.01941 10.30593 -0.000057 -0.000111 0.003089
5.82565 8.94036 11.41205 0.002702 0.004191 -0.006588
8.06084 6.70576 8.21975 -0.002630 0.002841 -0.002201
5.68934 6.07146 8.15083 -0.003422 -0.001076 -0.002037
7.51256 7.86678 5.72304 0.000481 -0.000390 -0.004584
5.86505 7.60055 5.63228 0.006960 -0.000234 0.001484
3.70328 10.37160 10.43228 -0.000141 0.003813 -0.000779
3.02859 9.30051 9.32934 0.006140 0.002566 0.009783
17.14321 7.18729 3.96035 0.000934 0.005294 0.000037
18.78562 6.65453 4.35595 0.004239 0.003423 -0.000292
18.39494 5.29821 7.16213 0.002580 0.015845 0.004756
15.23127 8.05678 6.28528 0.002783 0.003580 -0.002273
15.76801 7.82654 7.96671 -0.000104 -0.000309 -0.002645
15.30103 6.41925 6.98900 -0.001910 0.001228 -0.001629
15.14092 3.49509 3.95701 0.005609 -0.002538 0.001340
15.14243 5.04075 3.07618 -0.002084 -0.002921 0.002350
14.80795 5.01511 4.81774 0.002281 -0.003356 0.004257
17.78700 3.03053 5.76081 0.007465 0.000764 -0.004002
17.74257 3.95007 2.30167 0.008437 0.003522 0.014982
20.23423 9.04472 8.11938 0.005091 -0.003259 0.008139
20.52467 9.61227 5.75968 0.000529 -0.003917 0.004056
18.47773 13.03683 9.07059 0.010884 0.003414 0.005236
18.81222 10.73530 9.89689 0.009551 -0.000450 0.013294
16.89795 12.29882 6.24501 0.001695 0.004365 0.009790
18.90081 13.69146 6.40105 -0.001309 -0.001810 0.011691
18.23313 11.16136 4.03597 -0.038157 -0.068861 -0.036838
19.67075 12.00013 4.12232 0.148914 0.002488 -0.056655
21.52834 11.44591 9.78353 -0.080167 0.084292 -0.023075
21.39623 12.97363 9.10680 -0.074366 -0.097554 0.061126
-----------------------------------------------------------------------------------
total drift: -0.000900 -0.027137 0.018898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5437023440 eV
energy without entropy= -383.5954933699 energy(sigma->0) = -383.56096602
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.335 1.960
8 0.672 0.959 0.317 1.947
9 0.675 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.673 0.967 0.273 1.914
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.238 1.893
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 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 4.199
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 0.962 2.241 0.014 3.216
30 0.965 2.231 0.014 3.209
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 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 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 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.152
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 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508472. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 315.671
User time (sec): 310.953
System time (sec): 4.719
Elapsed time (sec): 316.087
Maximum memory used (kb): 2926660.
Average memory used (kb): N/A
Minor page faults: 250306
Major page faults: 0
Voluntary context switches: 4981