iterations/neb0_image01_iter48_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:11:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.256 0.492 0.263- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.583 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.579 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.66
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.599 0.253- 41 0.98 8 1.66
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.639 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.75 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.01 49 1.02 11 1.73
27 0.459 0.556 0.348- 51 1.01 50 1.03 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.613 0.383 0.667- 70 1.01 69 1.02 16 1.72
30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.98
42 0.365 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.01
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.03
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.580- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.680- 29 1.01
71 0.643 0.267 0.303- 30 1.01
72 0.628 0.218 0.388- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202691160 0.529282240 0.305228640
0.254315420 0.398535460 0.257079810
0.124163220 0.458073770 0.206973460
0.657713700 0.637247610 0.507041530
0.560985920 0.578798260 0.508803290
0.607654600 0.774074010 0.506479570
0.256428320 0.491719310 0.263381900
0.155910330 0.537574190 0.224538290
0.348056940 0.541445800 0.339750070
0.437345070 0.476783450 0.340986330
0.362397750 0.424200620 0.464388400
0.618261980 0.573005620 0.459797290
0.655417190 0.723703060 0.461775560
0.648683960 0.420434070 0.456205580
0.583496240 0.319264510 0.385295520
0.578500550 0.364264800 0.580050010
0.268808010 0.524090370 0.165046540
0.296769700 0.511791460 0.333828330
0.180151370 0.563024180 0.129958780
0.120874370 0.598506350 0.252755690
0.616105220 0.581021900 0.349924620
0.638530700 0.498487630 0.484266020
0.652366430 0.712235200 0.351252570
0.702657270 0.766020710 0.477423750
0.382923270 0.478796230 0.381980950
0.332846390 0.461643960 0.549575650
0.459457630 0.556346710 0.347836900
0.603179950 0.368384340 0.473843660
0.613478270 0.383221960 0.667452360
0.618328300 0.256554910 0.347373950
0.190885170 0.500900900 0.363710550
0.210571080 0.580214220 0.329004360
0.243508510 0.545491420 0.134662290
0.249114860 0.375419240 0.322805190
0.286027020 0.379451430 0.230381180
0.227514580 0.381829460 0.212247680
0.097690710 0.464593720 0.156870770
0.108487530 0.440646910 0.269182120
0.146328110 0.417935640 0.183399530
0.161609310 0.586842650 0.087253210
0.092108530 0.585760100 0.278120230
0.364546310 0.561714230 0.250347500
0.346615530 0.600032480 0.400816410
0.460981620 0.423861870 0.392926580
0.439142220 0.459512600 0.244235790
0.331035740 0.375194970 0.423522670
0.401908590 0.389859410 0.503278100
0.301345990 0.477953530 0.538151010
0.348747440 0.492681760 0.593436060
0.482283130 0.571464330 0.300812750
0.465402030 0.578738490 0.406741290
0.653824040 0.638643260 0.580173100
0.691825580 0.618856530 0.494088470
0.628237680 0.623176820 0.327685410
0.560687550 0.569318690 0.581041290
0.538937500 0.541706460 0.477251320
0.546335500 0.628539910 0.497466400
0.606847840 0.824616730 0.477377530
0.609928000 0.779561090 0.579501500
0.575433880 0.750028740 0.491974260
0.659535010 0.750009180 0.313370040
0.703100250 0.800203490 0.522905560
0.660123700 0.415353740 0.359343200
0.687868380 0.399689180 0.511006540
0.541684990 0.287541430 0.417989300
0.575381700 0.361960520 0.305449820
0.540889820 0.412982480 0.586630330
0.561726100 0.294469850 0.591493090
0.620014980 0.432266850 0.681389420
0.640641480 0.354617650 0.680497880
0.642644810 0.267206850 0.302865140
0.627655820 0.217921600 0.388108280
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)
0.20269116 0.52928224 0.30522864
0.25431542 0.39853546 0.25707981
0.12416322 0.45807377 0.20697346
0.65771370 0.63724761 0.50704153
0.56098592 0.57879826 0.50880329
0.60765460 0.77407401 0.50647957
0.25642832 0.49171931 0.26338190
0.15591033 0.53757419 0.22453829
0.34805694 0.54144580 0.33975007
0.43734507 0.47678345 0.34098633
0.36239775 0.42420062 0.46438840
0.61826198 0.57300562 0.45979729
0.65541719 0.72370306 0.46177556
0.64868396 0.42043407 0.45620558
0.58349624 0.31926451 0.38529552
0.57850055 0.36426480 0.58005001
0.26880801 0.52409037 0.16504654
0.29676970 0.51179146 0.33382833
0.18015137 0.56302418 0.12995878
0.12087437 0.59850635 0.25275569
0.61610522 0.58102190 0.34992462
0.63853070 0.49848763 0.48426602
0.65236643 0.71223520 0.35125257
0.70265727 0.76602071 0.47742375
0.38292327 0.47879623 0.38198095
0.33284639 0.46164396 0.54957565
0.45945763 0.55634671 0.34783690
0.60317995 0.36838434 0.47384366
0.61347827 0.38322196 0.66745236
0.61832830 0.25655491 0.34737395
0.19088517 0.50090090 0.36371055
0.21057108 0.58021422 0.32900436
0.24350851 0.54549142 0.13466229
0.24911486 0.37541924 0.32280519
0.28602702 0.37945143 0.23038118
0.22751458 0.38182946 0.21224768
0.09769071 0.46459372 0.15687077
0.10848753 0.44064691 0.26918212
0.14632811 0.41793564 0.18339953
0.16160931 0.58684265 0.08725321
0.09210853 0.58576010 0.27812023
0.36454631 0.56171423 0.25034750
0.34661553 0.60003248 0.40081641
0.46098162 0.42386187 0.39292658
0.43914222 0.45951260 0.24423579
0.33103574 0.37519497 0.42352267
0.40190859 0.38985941 0.50327810
0.30134599 0.47795353 0.53815101
0.34874744 0.49268176 0.59343606
0.48228313 0.57146433 0.30081275
0.46540203 0.57873849 0.40674129
0.65382404 0.63864326 0.58017310
0.69182558 0.61885653 0.49408847
0.62823768 0.62317682 0.32768541
0.56068755 0.56931869 0.58104129
0.53893750 0.54170646 0.47725132
0.54633550 0.62853991 0.49746640
0.60684784 0.82461673 0.47737753
0.60992800 0.77956109 0.57950150
0.57543388 0.75002874 0.49197426
0.65953501 0.75000918 0.31337004
0.70310025 0.80020349 0.52290556
0.66012370 0.41535374 0.35934320
0.68786838 0.39968918 0.51100654
0.54168499 0.28754143 0.41798930
0.57538170 0.36196052 0.30544982
0.54088982 0.41298248 0.58663033
0.56172610 0.29446985 0.59149309
0.62001498 0.43226685 0.68138942
0.64064148 0.35461765 0.68049788
0.64264481 0.26720685 0.30286514
0.62765582 0.21792160 0.38810828
position of ions in cartesian coordinates (Angst):
6.08073480 10.58564480 4.57842960
7.62946260 7.97070920 3.85619715
3.72489660 9.16147540 3.10460190
19.73141100 12.74495220 7.60562295
16.82957760 11.57596520 7.63204935
18.22963800 15.48148020 7.59719355
7.69284960 9.83438620 3.95072850
4.67730990 10.75148380 3.36807435
10.44170820 10.82891600 5.09625105
13.12035210 9.53566900 5.11479495
10.87193250 8.48401240 6.96582600
18.54785940 11.46011240 6.89695935
19.66251570 14.47406120 6.92663340
19.46051880 8.40868140 6.84308370
17.50488720 6.38529020 5.77943280
17.35501650 7.28529600 8.70075015
8.06424030 10.48180740 2.47569810
8.90309100 10.23582920 5.00742495
5.40454110 11.26048360 1.94938170
3.62623110 11.97012700 3.79133535
18.48315660 11.62043800 5.24886930
19.15592100 9.96975260 7.26399030
19.57099290 14.24470400 5.26878855
21.07971810 15.32041420 7.16135625
11.48769810 9.57592460 5.72971425
9.98539170 9.23287920 8.24363475
13.78372890 11.12693420 5.21755350
18.09539850 7.36768680 7.10765490
18.40434810 7.66443920 10.01178540
18.54984900 5.13109820 5.21060925
5.72655510 10.01801800 5.45565825
6.31713240 11.60428440 4.93506540
7.30525530 10.90982840 2.01993435
7.47344580 7.50838480 4.84207785
8.58081060 7.58902860 3.45571770
6.82543740 7.63658920 3.18371520
2.93072130 9.29187440 2.35306155
3.25462590 8.81293820 4.03773180
4.38984330 8.35871280 2.75099295
4.84827930 11.73685300 1.30879815
2.76325590 11.71520200 4.17180345
10.93638930 11.23428460 3.75521250
10.39846590 12.00064960 6.01224615
13.82944860 8.47723740 5.89389870
13.17426660 9.19025200 3.66353685
9.93107220 7.50389940 6.35284005
12.05725770 7.79718820 7.54917150
9.04037970 9.55907060 8.07226515
10.46242320 9.85363520 8.90154090
14.46849390 11.42928660 4.51219125
13.96206090 11.57476980 6.10111935
19.61472120 12.77286520 8.70259650
20.75476740 12.37713060 7.41132705
18.84713040 12.46353640 4.91528115
16.82062650 11.38637380 8.71561935
16.16812500 10.83412920 7.15876980
16.39006500 12.57079820 7.46199600
18.20543520 16.49233460 7.16066295
18.29784000 15.59122180 8.69252250
17.26301640 15.00057480 7.37961390
19.78605030 15.00018360 4.70055060
21.09300750 16.00406980 7.84358340
19.80371100 8.30707480 5.39014800
20.63605140 7.99378360 7.66509810
16.25054970 5.75082860 6.26983950
17.26145100 7.23921040 4.58174730
16.22669460 8.25964960 8.79945495
16.85178300 5.88939700 8.87239635
18.60044940 8.64533700 10.22084130
19.21924440 7.09235300 10.20746820
19.27934430 5.34413700 4.54297710
18.82967460 4.35843200 5.82162420
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2379
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1446870E+04 (-0.4418811E+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 = 13787.39404046
-Hartree energ DENC = -19306.89316379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67224946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02225384
eigenvalues EBANDS = -1103.17520911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.87012305 eV
energy without entropy = 1446.84786921 energy(sigma->0) = 1446.86270510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219150E+04 (-0.1142096E+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 = 13787.39404046
-Hartree energ DENC = -19306.89316379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67224946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01687534
eigenvalues EBANDS = -2322.31947936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.72047429 eV
energy without entropy = 227.70359895 energy(sigma->0) = 227.71484918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5905110E+03 (-0.5871025E+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 = 13787.39404046
-Hartree energ DENC = -19306.89316379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67224946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02730281
eigenvalues EBANDS = -2912.84087277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.79049164 eV
energy without entropy = -362.81779446 energy(sigma->0) = -362.79959258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7066949E+02 (-0.7039988E+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 = 13787.39404046
-Hartree energ DENC = -19306.89316379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67224946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03898725
eigenvalues EBANDS = -2983.52205179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45998623 eV
energy without entropy = -433.49897348 energy(sigma->0) = -433.47298198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1586764E+01 (-0.1584411E+01)
number of electron 184.0000068 magnetization
augmentation part 8.2831673 magnetization
Broyden mixing:
rms(total) = 0.42587E+01 rms(broyden)= 0.42562E+01
rms(prec ) = 0.44189E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -19306.89316379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67224946
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926426
eigenvalues EBANDS = -2985.10909281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04675023 eV
energy without entropy = -435.08601449 energy(sigma->0) = -435.05983832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596411E+02 (-0.1479630E+02)
number of electron 184.0000054 magnetization
augmentation part 6.3897550 magnetization
Broyden mixing:
rms(total) = 0.20782E+01 rms(broyden)= 0.20775E+01
rms(prec ) = 0.21167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -19735.62940809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98098289
PAW double counting = 10117.60307225 -9972.10646983
entropy T*S EENTRO = 0.04566505
eigenvalues EBANDS = -2530.61222936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08264104 eV
energy without entropy = -389.12830609 energy(sigma->0) = -389.09786272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475441E+01 (-0.1328698E+01)
number of electron 184.0000051 magnetization
augmentation part 6.0972331 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -19878.21452222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.19762892
PAW double counting = 15004.41353066 -14859.63631738
entropy T*S EENTRO = 0.03055371
eigenvalues EBANDS = -2392.03381944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60719971 eV
energy without entropy = -385.63775341 energy(sigma->0) = -385.61738428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1470245E+01 (-0.2133141E+00)
number of electron 184.0000052 magnetization
augmentation part 6.1940009 magnetization
Broyden mixing:
rms(total) = 0.42986E+00 rms(broyden)= 0.42979E+00
rms(prec ) = 0.44927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
2.2788 1.0762 1.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -19951.34926771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18959558
PAW double counting = 17218.92711940 -17074.35867731
entropy T*S EENTRO = 0.03747536
eigenvalues EBANDS = -2321.21894634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13695495 eV
energy without entropy = -384.17443032 energy(sigma->0) = -384.14944674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5487608E+00 (-0.1466746E+00)
number of electron 184.0000052 magnetization
augmentation part 6.1657452 magnetization
Broyden mixing:
rms(total) = 0.12873E+00 rms(broyden)= 0.12858E+00
rms(prec ) = 0.14772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
2.2942 1.0861 0.9434 0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20034.30474396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40123052
PAW double counting = 18900.15360948 -18755.89303700
entropy T*S EENTRO = 0.02386134
eigenvalues EBANDS = -2241.60486054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58819411 eV
energy without entropy = -383.61205545 energy(sigma->0) = -383.59614789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6549341E-01 (-0.2853491E-01)
number of electron 184.0000052 magnetization
augmentation part 6.1571723 magnetization
Broyden mixing:
rms(total) = 0.10542E+00 rms(broyden)= 0.10522E+00
rms(prec ) = 0.12213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
2.3097 1.0957 1.0190 0.7516 0.7516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20051.06096624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83225672
PAW double counting = 18958.49170673 -18814.20011712
entropy T*S EENTRO = 0.03777685
eigenvalues EBANDS = -2225.25910370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52270070 eV
energy without entropy = -383.56047755 energy(sigma->0) = -383.53529298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2061848E-01 (-0.2661500E-01)
number of electron 184.0000051 magnetization
augmentation part 6.1526504 magnetization
Broyden mixing:
rms(total) = 0.10011E+00 rms(broyden)= 0.99895E-01
rms(prec ) = 0.11788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.2506 1.1021 1.1021 1.3057 0.9258 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20059.29915016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01817108
PAW double counting = 18978.60969566 -18834.29522173
entropy T*S EENTRO = 0.04201887
eigenvalues EBANDS = -2217.21334198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50208221 eV
energy without entropy = -383.54410108 energy(sigma->0) = -383.51608850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1623852E-01 (-0.3012521E-01)
number of electron 184.0000052 magnetization
augmentation part 6.1565459 magnetization
Broyden mixing:
rms(total) = 0.93429E-01 rms(broyden)= 0.93159E-01
rms(prec ) = 0.10682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
2.0980 1.8341 1.0641 1.0641 0.7287 0.7287 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20073.71219400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23565677
PAW double counting = 18961.43813527 -18817.06572435
entropy T*S EENTRO = 0.04182251
eigenvalues EBANDS = -2203.05928594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48584369 eV
energy without entropy = -383.52766620 energy(sigma->0) = -383.49978453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2183921E-01 (-0.1535626E-01)
number of electron 184.0000052 magnetization
augmentation part 6.1524960 magnetization
Broyden mixing:
rms(total) = 0.66322E-01 rms(broyden)= 0.66052E-01
rms(prec ) = 0.79002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
2.1805 2.1805 1.0887 1.0887 0.7452 0.7452 0.4376 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20083.37874162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41610534
PAW double counting = 18954.02937512 -18809.63476756
entropy T*S EENTRO = 0.04571216
eigenvalues EBANDS = -2193.57743398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46400448 eV
energy without entropy = -383.50971664 energy(sigma->0) = -383.47924187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1216339E-01 (-0.4443917E-02)
number of electron 184.0000052 magnetization
augmentation part 6.1506130 magnetization
Broyden mixing:
rms(total) = 0.43101E-01 rms(broyden)= 0.43011E-01
rms(prec ) = 0.53485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
2.6166 2.6166 1.0932 1.0932 0.9010 0.9010 0.8222 0.4071 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20096.43121386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63596692
PAW double counting = 18947.41876251 -18802.99439855
entropy T*S EENTRO = 0.04394347
eigenvalues EBANDS = -2180.76064764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45184109 eV
energy without entropy = -383.49578456 energy(sigma->0) = -383.46648892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2773738E-02 (-0.1943193E-02)
number of electron 184.0000051 magnetization
augmentation part 6.1474925 magnetization
Broyden mixing:
rms(total) = 0.30010E-01 rms(broyden)= 0.29835E-01
rms(prec ) = 0.36790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.8072 2.6518 1.1279 1.1279 1.0222 0.8689 0.8689 0.4898 0.4898 0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20113.90868386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89259793
PAW double counting = 18927.10664229 -18782.64868845
entropy T*S EENTRO = 0.04420302
eigenvalues EBANDS = -2163.57088432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44906735 eV
energy without entropy = -383.49327037 energy(sigma->0) = -383.46380169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3825026E-02 (-0.7434131E-03)
number of electron 184.0000051 magnetization
augmentation part 6.1471978 magnetization
Broyden mixing:
rms(total) = 0.19882E-01 rms(broyden)= 0.19848E-01
rms(prec ) = 0.25650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
3.2886 2.5344 0.9145 0.9145 1.1173 1.1173 1.0355 0.7058 0.7058 0.4108
0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20119.54704408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95379664
PAW double counting = 18917.57588512 -18773.11244674
entropy T*S EENTRO = 0.04532622
eigenvalues EBANDS = -2158.00415559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45289238 eV
energy without entropy = -383.49821860 energy(sigma->0) = -383.46800112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6914192E-02 (-0.3103788E-03)
number of electron 184.0000051 magnetization
augmentation part 6.1461038 magnetization
Broyden mixing:
rms(total) = 0.15305E-01 rms(broyden)= 0.15280E-01
rms(prec ) = 0.19698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
3.6167 2.4918 1.2814 1.1836 1.1836 0.9961 0.9961 0.7992 0.7992 0.4979
0.4979 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20126.78463771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01711921
PAW double counting = 18901.88121625 -18757.41008719
entropy T*S EENTRO = 0.04724939
eigenvalues EBANDS = -2150.84641258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45980657 eV
energy without entropy = -383.50705596 energy(sigma->0) = -383.47555637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8770964E-02 (-0.2763510E-03)
number of electron 184.0000051 magnetization
augmentation part 6.1456998 magnetization
Broyden mixing:
rms(total) = 0.11200E-01 rms(broyden)= 0.11170E-01
rms(prec ) = 0.14649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
3.6641 2.4979 1.2516 1.2240 1.2240 1.0042 1.0042 0.7295 0.7295 0.5703
0.5703 0.4041 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20132.82736323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05838217
PAW double counting = 18894.32964381 -18749.85758346
entropy T*S EENTRO = 0.05012506
eigenvalues EBANDS = -2144.85752793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46857754 eV
energy without entropy = -383.51870259 energy(sigma->0) = -383.48528589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5324053E-02 (-0.2187297E-03)
number of electron 184.0000052 magnetization
augmentation part 6.1458099 magnetization
Broyden mixing:
rms(total) = 0.98704E-02 rms(broyden)= 0.98620E-02
rms(prec ) = 0.12720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
3.7126 2.5300 1.5148 1.1493 1.1493 1.1510 1.1510 0.8460 0.8460 0.8225
0.8225 0.5469 0.3983 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20135.19497430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06271848
PAW double counting = 18892.66190758 -18748.18967189
entropy T*S EENTRO = 0.05114571
eigenvalues EBANDS = -2142.50077322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47390159 eV
energy without entropy = -383.52504730 energy(sigma->0) = -383.49095016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6831067E-02 (-0.3449696E-03)
number of electron 184.0000052 magnetization
augmentation part 6.1452260 magnetization
Broyden mixing:
rms(total) = 0.17015E-01 rms(broyden)= 0.16977E-01
rms(prec ) = 0.18768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
4.2163 2.5008 1.9919 1.3528 0.9940 0.9940 0.9369 0.9369 0.8644 0.8644
0.7535 0.7535 0.5337 0.4708 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20137.71993133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06746771
PAW double counting = 18893.81541671 -18749.34375450
entropy T*S EENTRO = 0.04958589
eigenvalues EBANDS = -2139.98526320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48073266 eV
energy without entropy = -383.53031855 energy(sigma->0) = -383.49726129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573762E-02 (-0.1109903E-03)
number of electron 184.0000052 magnetization
augmentation part 6.1458477 magnetization
Broyden mixing:
rms(total) = 0.89121E-02 rms(broyden)= 0.88836E-02
rms(prec ) = 0.10043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
4.5709 2.5631 2.1332 0.9595 0.9595 1.2091 1.0605 1.0605 0.8196 0.8196
0.7799 0.7799 0.5978 0.5978 0.3995 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20139.70261834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07893776
PAW double counting = 18891.00950630 -18746.53569635
entropy T*S EENTRO = 0.05035993
eigenvalues EBANDS = -2138.01854176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48230642 eV
energy without entropy = -383.53266635 energy(sigma->0) = -383.49909306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1949072E-02 (-0.7035577E-04)
number of electron 184.0000052 magnetization
augmentation part 6.1459040 magnetization
Broyden mixing:
rms(total) = 0.97661E-02 rms(broyden)= 0.97547E-02
rms(prec ) = 0.11274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
5.4381 2.6376 2.5361 1.3124 1.3124 1.2422 0.6924 0.6924 1.0272 1.0272
0.8404 0.8404 0.8149 0.8149 0.5327 0.4711 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20140.82456652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08526641
PAW double counting = 18889.38198491 -18744.90775420
entropy T*S EENTRO = 0.05087543
eigenvalues EBANDS = -2136.90580757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48425549 eV
energy without entropy = -383.53513092 energy(sigma->0) = -383.50121397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6210848E-02 (-0.1596270E-03)
number of electron 184.0000052 magnetization
augmentation part 6.1453569 magnetization
Broyden mixing:
rms(total) = 0.90442E-02 rms(broyden)= 0.90063E-02
rms(prec ) = 0.10009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
6.2566 2.9194 2.3890 1.3923 1.3923 1.1964 1.1964 1.0476 1.0476 1.0177
0.8279 0.8279 0.6641 0.6641 0.7839 0.5390 0.4700 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20142.56864578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08620174
PAW double counting = 18895.36514749 -18750.89114111
entropy T*S EENTRO = 0.04968007
eigenvalues EBANDS = -2135.16745480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49046634 eV
energy without entropy = -383.54014641 energy(sigma->0) = -383.50702636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4118295E-02 (-0.4146580E-04)
number of electron 184.0000052 magnetization
augmentation part 6.1452734 magnetization
Broyden mixing:
rms(total) = 0.33276E-02 rms(broyden)= 0.33096E-02
rms(prec ) = 0.37655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
6.6425 3.1665 2.2742 1.9433 1.2228 1.2228 1.0897 1.0897 1.0162 1.0162
0.6663 0.6663 0.8144 0.8144 0.7544 0.7544 0.5346 0.4707 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20143.62821260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08569584
PAW double counting = 18897.01362694 -18752.53878573
entropy T*S EENTRO = 0.05024349
eigenvalues EBANDS = -2134.11289863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49458463 eV
energy without entropy = -383.54482812 energy(sigma->0) = -383.51133246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1903853E-02 (-0.1543672E-04)
number of electron 184.0000052 magnetization
augmentation part 6.1452828 magnetization
Broyden mixing:
rms(total) = 0.32046E-02 rms(broyden)= 0.31990E-02
rms(prec ) = 0.34678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
6.7959 3.0628 2.2389 1.6348 1.4392 1.4392 1.1639 0.6800 0.6800 0.9729
0.9729 0.9026 0.9026 0.8577 0.8577 0.7711 0.7711 0.5368 0.4704 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20143.92205476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08211942
PAW double counting = 18897.56929408 -18753.09399970
entropy T*S EENTRO = 0.05021386
eigenvalues EBANDS = -2133.81780744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49648849 eV
energy without entropy = -383.54670235 energy(sigma->0) = -383.51322644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6768143E-03 (-0.3638631E-05)
number of electron 184.0000052 magnetization
augmentation part 6.1454527 magnetization
Broyden mixing:
rms(total) = 0.25052E-02 rms(broyden)= 0.25030E-02
rms(prec ) = 0.28732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
7.1207 3.2435 2.1800 1.9264 1.9264 1.3087 1.1687 1.1687 1.0374 1.0374
0.6704 0.6704 0.8450 0.8450 0.8469 0.8469 0.7993 0.7993 0.5363 0.3988
0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.01325171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08118781
PAW double counting = 18896.14873406 -18751.67280990
entropy T*S EENTRO = 0.05028342
eigenvalues EBANDS = -2133.72705503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49716530 eV
energy without entropy = -383.54744872 energy(sigma->0) = -383.51392644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1915656E-02 (-0.9476667E-05)
number of electron 184.0000052 magnetization
augmentation part 6.1454297 magnetization
Broyden mixing:
rms(total) = 0.30558E-02 rms(broyden)= 0.30550E-02
rms(prec ) = 0.34251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
7.6931 3.9767 2.4072 2.4072 1.4974 1.3162 1.3162 1.2337 1.0702 1.0702
0.6711 0.6711 1.0613 0.8286 0.8286 0.7997 0.7997 0.7515 0.7515 0.5365
0.4704 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.19393712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07788078
PAW double counting = 18896.35626946 -18751.88027439
entropy T*S EENTRO = 0.05036716
eigenvalues EBANDS = -2133.54513291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49908096 eV
energy without entropy = -383.54944812 energy(sigma->0) = -383.51587001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8386677E-03 (-0.4561918E-05)
number of electron 184.0000052 magnetization
augmentation part 6.1454148 magnetization
Broyden mixing:
rms(total) = 0.20579E-02 rms(broyden)= 0.20571E-02
rms(prec ) = 0.22652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
8.0643 4.4715 2.5254 2.5254 1.6358 1.6358 1.3241 0.6726 0.6726 1.0417
1.0417 1.0755 1.0755 0.8470 0.8470 0.8915 0.8915 0.8102 0.8093 0.8093
0.5366 0.4704 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.29359103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07599365
PAW double counting = 18897.35767548 -18752.88172253
entropy T*S EENTRO = 0.05025299
eigenvalues EBANDS = -2133.44427424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49991962 eV
energy without entropy = -383.55017262 energy(sigma->0) = -383.51667062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3894931E-03 (-0.3430791E-05)
number of electron 184.0000052 magnetization
augmentation part 6.1453330 magnetization
Broyden mixing:
rms(total) = 0.11986E-02 rms(broyden)= 0.11860E-02
rms(prec ) = 0.13086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
8.1691 4.8387 2.5421 2.5421 1.7166 1.7166 1.5088 1.2415 1.1926 1.1926
0.6726 0.6726 0.9651 0.9651 0.8359 0.8359 0.8329 0.8329 0.9326 0.7739
0.7739 0.5365 0.4705 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.32015013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07494185
PAW double counting = 18898.10356171 -18753.62788930
entropy T*S EENTRO = 0.05001775
eigenvalues EBANDS = -2133.41653706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50030912 eV
energy without entropy = -383.55032687 energy(sigma->0) = -383.51698170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2199513E-03 (-0.1151012E-05)
number of electron 184.0000052 magnetization
augmentation part 6.1452642 magnetization
Broyden mixing:
rms(total) = 0.92974E-03 rms(broyden)= 0.92826E-03
rms(prec ) = 0.10236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
8.3636 4.9996 2.5990 2.5990 1.8717 1.6621 1.6621 1.5713 0.6727 0.6727
1.1353 1.1353 0.9512 0.9512 0.8354 0.8354 0.8589 0.8589 0.8652 0.8652
0.3988 0.4704 0.5366 0.7361 0.7361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.35037027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07524387
PAW double counting = 18898.26491499 -18753.78943306
entropy T*S EENTRO = 0.05004880
eigenvalues EBANDS = -2133.38667945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50052907 eV
energy without entropy = -383.55057787 energy(sigma->0) = -383.51721200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8905191E-04 (-0.4682993E-06)
number of electron 184.0000052 magnetization
augmentation part 6.1452421 magnetization
Broyden mixing:
rms(total) = 0.11263E-02 rms(broyden)= 0.11252E-02
rms(prec ) = 0.12372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
8.4214 5.2981 2.6433 2.6433 2.2621 1.5865 1.5865 1.4722 0.6727 0.6727
1.1406 1.1406 0.9856 0.9856 0.8212 0.8212 0.9760 0.9760 0.8054 0.8054
0.3988 0.4705 0.5365 0.7871 0.7871 0.8151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.36230900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07515093
PAW double counting = 18898.00171791 -18753.52619463
entropy T*S EENTRO = 0.05006908
eigenvalues EBANDS = -2133.37479846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50061812 eV
energy without entropy = -383.55068720 energy(sigma->0) = -383.51730781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5523614E-04 (-0.2656389E-06)
number of electron 184.0000052 magnetization
augmentation part 6.1452661 magnetization
Broyden mixing:
rms(total) = 0.63555E-03 rms(broyden)= 0.63465E-03
rms(prec ) = 0.68947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
8.4963 5.8150 2.9052 2.6368 2.1889 1.6036 1.6036 1.5061 0.6727 0.6727
1.1625 1.1625 1.0051 1.0051 1.1185 1.1185 0.8358 0.8358 0.8423 0.8423
0.8723 0.7962 0.7962 0.3988 0.4705 0.5365 0.6318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.36824174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07493763
PAW double counting = 18897.75765694 -18753.28209368
entropy T*S EENTRO = 0.05008031
eigenvalues EBANDS = -2133.36875886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50067336 eV
energy without entropy = -383.55075367 energy(sigma->0) = -383.51736679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3416257E-04 (-0.2552758E-06)
number of electron 184.0000052 magnetization
augmentation part 6.1452846 magnetization
Broyden mixing:
rms(total) = 0.34408E-03 rms(broyden)= 0.34287E-03
rms(prec ) = 0.36983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
8.5177 5.8065 2.9398 2.5599 2.0403 2.0403 1.6270 1.6270 1.1589 1.1589
0.6727 0.6727 1.0121 1.0121 1.0972 1.0972 0.8281 0.8281 0.8593 0.8593
0.8157 0.7853 0.7853 0.3988 0.4705 0.5365 0.6918 0.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.37418412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07486410
PAW double counting = 18897.54063798 -18753.06502660
entropy T*S EENTRO = 0.05009875
eigenvalues EBANDS = -2133.36284368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50070752 eV
energy without entropy = -383.55080627 energy(sigma->0) = -383.51740710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1635518E-04 (-0.8194348E-07)
number of electron 184.0000052 magnetization
augmentation part 6.1452939 magnetization
Broyden mixing:
rms(total) = 0.19560E-03 rms(broyden)= 0.19533E-03
rms(prec ) = 0.21838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
8.5913 6.1280 3.2592 2.5973 2.2050 2.2050 1.6708 1.6708 1.3233 0.6727
0.6727 1.1517 1.1517 0.9874 0.9874 0.9778 0.9778 0.8419 0.8419 0.8281
0.8281 0.3988 0.4705 0.9070 0.9070 0.5365 0.7803 0.7803 0.7290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.37848640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07488192
PAW double counting = 18897.46651247 -18752.99087892
entropy T*S EENTRO = 0.05010317
eigenvalues EBANDS = -2133.35860217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50072387 eV
energy without entropy = -383.55082705 energy(sigma->0) = -383.51742493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2592549E-04 (-0.1036433E-06)
number of electron 184.0000052 magnetization
augmentation part 6.1452964 magnetization
Broyden mixing:
rms(total) = 0.14123E-03 rms(broyden)= 0.14063E-03
rms(prec ) = 0.15015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
8.5750 6.2273 3.4907 2.5076 2.3285 1.6348 1.6348 1.4078 1.4078 1.3678
1.3678 1.2548 1.2548 0.6727 0.6727 1.0089 1.0089 0.8319 0.8319 0.8293
0.8293 0.8401 0.8401 0.3988 0.4705 0.5365 0.8607 0.7814 0.7589 0.7589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.38941778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07498368
PAW double counting = 18897.30531977 -18752.82967238
entropy T*S EENTRO = 0.05011466
eigenvalues EBANDS = -2133.34782380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50074980 eV
energy without entropy = -383.55086446 energy(sigma->0) = -383.51745469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8230649E-05 (-0.4208309E-07)
number of electron 184.0000052 magnetization
augmentation part 6.1452964 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.39404046
-Hartree energ DENC = -20144.39239330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07501481
PAW double counting = 18897.27080051 -18752.79514370
entropy T*S EENTRO = 0.05013032
eigenvalues EBANDS = -2133.34491272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50075803 eV
energy without entropy = -383.55088835 energy(sigma->0) = -383.51746814
--------------------------------------------------------------------------------------------------------
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 -57.5855 2 -57.4232 3 -57.9708 4 -57.6527 5 -57.5871
6 -58.0286 7 -93.0737 8 -93.5141 9 -93.0560 10 -92.7926
11 -92.7833 12 -93.2036 13 -93.5744 14 -93.1453 15 -92.8324
16 -92.7975 17 -79.3791 18 -79.7069 19 -80.4465 20 -80.2616
21 -79.5008 22 -79.8077 23 -80.4905 24 -80.2840 25 -71.9743
26 -72.2397 27 -72.2649 28 -71.9512 29 -72.1599 30 -72.3418
31 -41.7086 32 -41.6142 33 -43.3931 34 -41.2230 35 -41.1793
36 -41.2838 37 -41.7704 38 -41.8031 39 -41.7367 40 -44.7378
41 -44.6147 42 -39.7922 43 -39.7609 44 -39.7154 45 -39.7860
46 -39.7259 47 -39.8238 48 -42.9649 49 -42.8976 50 -42.8241
51 -43.0957 52 -41.7672 53 -41.6812 54 -43.5792 55 -41.3849
56 -41.3188 57 -41.4592 58 -41.8086 59 -41.8431 60 -41.7843
61 -44.8215 62 -44.7649 63 -39.9052 64 -39.8439 65 -39.8723
66 -39.8157 67 -39.7406 68 -39.7905 69 -42.8618 70 -42.9437
71 -43.1039 72 -42.9958
E-fermi : -5.1952 XC(G=0): -1.0410 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0620 2.00000
2 -25.0084 2.00000
3 -24.5095 2.00000
4 -24.4437 2.00000
5 -24.1509 2.00000
6 -24.0492 2.00000
7 -23.6438 2.00000
8 -23.5208 2.00000
9 -20.5195 2.00000
10 -20.5123 2.00000
11 -20.3321 2.00000
12 -20.3288 2.00000
13 -19.5613 2.00000
14 -19.5250 2.00000
15 -17.2892 2.00000
16 -17.2308 2.00000
17 -16.7979 2.00000
18 -16.7049 2.00000
19 -16.4034 2.00000
20 -16.2814 2.00000
21 -13.7164 2.00000
22 -13.5888 2.00000
23 -13.3722 2.00000
24 -13.2345 2.00000
25 -12.8087 2.00000
26 -12.7604 2.00000
27 -12.5544 2.00000
28 -12.5134 2.00000
29 -12.2785 2.00000
30 -12.1537 2.00000
31 -11.7079 2.00000
32 -11.6478 2.00000
33 -11.4531 2.00000
34 -11.3533 2.00000
35 -11.2997 2.00000
36 -11.2956 2.00000
37 -10.5590 2.00000
38 -10.5225 2.00000
39 -10.2460 2.00000
40 -10.1859 2.00000
41 -9.9978 2.00000
42 -9.9363 2.00000
43 -9.8381 2.00000
44 -9.7912 2.00000
45 -9.6555 2.00000
46 -9.6236 2.00000
47 -9.5629 2.00000
48 -9.4889 2.00000
49 -9.4620 2.00000
50 -9.3849 2.00000
51 -9.2665 2.00000
52 -9.1700 2.00000
53 -9.1573 2.00000
54 -9.0957 2.00000
55 -9.0814 2.00000
56 -8.9569 2.00000
57 -8.7903 2.00000
58 -8.7349 2.00000
59 -8.6435 2.00000
60 -8.6301 2.00000
61 -8.4843 2.00000
62 -8.4569 2.00000
63 -8.2301 2.00000
64 -8.1945 2.00000
65 -8.0877 2.00000
66 -8.0801 2.00000
67 -7.9282 2.00000
68 -7.9266 2.00000
69 -7.8332 2.00000
70 -7.8133 2.00000
71 -7.5407 2.00000
72 -7.4695 2.00000
73 -7.4373 2.00000
74 -7.3567 2.00000
75 -7.1895 2.00000
76 -7.0999 2.00000
77 -7.0817 2.00000
78 -7.0377 2.00000
79 -6.8785 2.00000
80 -6.8581 2.00000
81 -6.7701 2.00000
82 -6.7369 2.00000
83 -6.7014 2.00000
84 -6.5732 2.00000
85 -6.0999 2.00000
86 -6.0520 2.00000
87 -5.9592 2.00000
88 -5.9021 2.00001
89 -5.4070 2.06040
90 -5.4017 2.05629
91 -5.3543 1.97764
92 -5.3313 1.90566
93 -0.8290 -0.00000
94 -0.7837 -0.00000
95 -0.3718 -0.00000
96 -0.3477 -0.00000
97 -0.2096 -0.00000
98 -0.1072 -0.00000
99 -0.0730 -0.00000
100 -0.0488 -0.00000
101 0.1370 0.00000
102 0.2366 0.00000
103 0.2843 0.00000
104 0.3297 0.00000
105 0.3699 0.00000
106 0.4077 0.00000
107 0.5092 0.00000
108 0.5231 0.00000
109 0.5409 0.00000
110 0.5956 0.00000
111 0.6323 0.00000
112 0.6579 0.00000
113 0.6700 0.00000
114 0.6922 0.00000
115 0.7469 0.00000
116 0.7547 0.00000
117 0.8005 0.00000
118 0.8101 0.00000
119 0.8284 0.00000
120 0.8378 0.00000
121 0.9009 0.00000
122 0.9158 0.00000
123 0.9234 0.00000
124 1.0295 0.00000
125 1.0450 0.00000
126 1.0770 0.00000
127 1.0954 0.00000
128 1.1110 0.00000
129 1.1398 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.255 -3.075 0.101 0.201 -0.043 0.015 0.031 -0.007
-3.075 1.331 -0.076 -0.159 0.039 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.201 -0.159 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.043 0.039 -0.005 0.001 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5055.34088 3573.26465 5158.77595 597.86925 -446.65256 1356.81647
Hartree 7057.15045 5698.85760 7388.38119 499.30135 -375.67721 1316.63813
E(xc) -723.74952 -723.94177 -723.77752 0.27416 -0.30521 -0.11622
Local -14105.64997-11260.00742-14514.09579 -1089.85387 800.80480 -2675.57196
n-local -65.26644 -62.93755 -64.54134 0.09283 -0.21671 -1.44408
augment 11.03365 10.15242 10.06333 -0.31428 1.46860 -0.03387
Kinetic 2746.50331 2740.48410 2721.13121 -7.35587 20.81898 3.87703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8748969 -11.3652148 -11.3002351 0.0135638 0.2406879 0.1655058
in kB -2.1139656 -2.0232322 -2.0116645 0.0024146 0.0428472 0.0294633
external PRESSURE = -2.0496208 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
-----------------------------------------------------------------------------------------------
0.918E+02 -.318E+02 -.107E+03 -.906E+02 0.304E+02 0.103E+03 -.115E+01 0.135E+01 0.327E+01 0.386E-03 -.557E-04 0.138E-03
0.525E+02 0.182E+03 0.261E+02 -.522E+02 -.179E+03 -.258E+02 -.319E+00 -.299E+01 -.320E+00 0.470E-03 0.172E-03 0.156E-03
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.109E+03 -.244E+02 -.172E+01 -.257E+01 -.249E+00 0.273E-03 0.537E-04 0.582E-04
-.122E+03 -.283E+02 -.105E+03 0.119E+03 0.285E+02 0.102E+03 0.272E+01 -.186E+00 0.257E+01 -.237E-03 0.207E-03 -.132E-03
0.868E+02 -.523E+02 -.856E+02 -.839E+02 0.518E+02 0.844E+02 -.289E+01 0.571E+00 0.121E+01 -.897E-03 0.419E-03 -.471E-03
0.569E+02 -.146E+03 -.614E+02 -.546E+02 0.145E+03 0.601E+02 -.222E+01 0.169E+01 0.133E+01 -.289E-03 -.111E-03 0.516E-04
0.780E+02 0.538E+02 -.248E+01 -.802E+02 -.557E+02 0.919E+00 0.231E+01 0.188E+01 0.161E+01 0.560E-03 0.582E-05 0.222E-03
0.112E+03 0.230E+02 -.209E+02 -.112E+03 -.259E+02 0.226E+02 0.219E+00 0.271E+01 -.169E+01 0.305E-03 -.114E-03 0.976E-04
-.311E+02 -.160E+03 0.260E+02 0.327E+02 0.162E+03 -.271E+02 -.166E+01 -.263E+01 0.120E+01 0.147E-02 -.960E-03 0.520E-03
-.608E+02 0.937E+02 0.735E+02 0.623E+02 -.948E+02 -.744E+02 -.157E+01 0.111E+01 0.843E+00 -.988E-03 0.141E-02 0.455E-03
0.862E+01 0.161E+03 -.743E+02 -.888E+01 -.163E+03 0.756E+02 0.244E+00 0.225E+01 -.131E+01 0.458E-03 0.123E-02 -.103E-02
-.223E+02 -.480E+02 -.475E+02 0.207E+02 0.507E+02 0.478E+02 0.162E+01 -.279E+01 -.386E+00 -.487E-03 0.482E-03 -.402E-03
-.349E+02 -.866E+02 -.559E+02 0.329E+02 0.862E+02 0.585E+02 0.196E+01 0.509E+00 -.260E+01 -.310E-03 -.616E-04 -.717E-04
-.201E+03 0.101E+03 0.493E+02 0.203E+03 -.103E+03 -.509E+02 -.198E+01 0.223E+01 0.156E+01 0.743E-03 0.927E-03 -.102E-02
0.594E+02 0.951E+02 0.856E+02 -.613E+02 -.955E+02 -.874E+02 0.192E+01 0.389E+00 0.166E+01 -.110E-02 -.518E-04 -.885E-03
0.826E+02 0.108E+03 -.976E+02 -.840E+02 -.108E+03 0.995E+02 0.132E+01 0.203E+00 -.182E+01 -.215E-02 -.263E-03 -.138E-02
-.925E+02 -.610E+02 0.261E+03 0.128E+03 0.572E+02 -.272E+03 -.355E+02 0.389E+01 0.109E+02 0.645E-03 -.157E-03 0.388E-03
0.647E+02 -.540E+02 -.100E+03 -.714E+02 0.507E+02 0.118E+03 0.668E+01 0.340E+01 -.172E+02 0.164E-02 -.303E-03 0.398E-03
0.590E+02 -.110E+03 0.244E+03 -.255E+02 0.101E+03 -.243E+03 -.336E+02 0.946E+01 -.109E+01 0.332E-03 -.173E-03 0.862E-04
0.227E+03 -.229E+03 -.550E+02 -.212E+03 0.262E+03 0.478E+02 -.159E+02 -.334E+02 0.739E+01 0.322E-03 -.319E-03 0.193E-03
-.196E+02 0.266E+02 0.287E+03 0.463E+01 -.558E+02 -.305E+03 0.149E+02 0.291E+02 0.183E+02 -.807E-03 0.292E-03 -.427E-03
-.195E+03 0.448E+02 -.846E+02 0.201E+03 -.428E+02 0.993E+02 -.601E+01 -.201E+01 -.148E+02 0.157E-04 0.163E-02 -.940E-03
-.848E+02 -.112E+03 0.249E+03 0.759E+02 0.782E+02 -.255E+03 0.880E+01 0.335E+02 0.568E+01 -.388E-03 -.150E-03 -.255E-03
-.301E+03 -.173E+03 -.277E+02 0.327E+03 0.160E+03 0.338E+01 -.260E+02 0.130E+02 0.242E+02 -.334E-03 -.383E-04 0.797E-04
-.181E+02 0.464E+02 -.726E+01 0.181E+02 -.479E+02 0.779E+01 0.209E-01 0.144E+01 -.518E+00 0.880E-03 0.669E-03 0.915E-04
0.902E+02 0.414E+02 -.200E+03 -.888E+02 -.568E+02 0.204E+03 -.110E+01 0.155E+02 -.337E+01 0.431E-03 0.264E-03 -.979E-03
-.134E+02 -.120E+03 0.603E+02 0.163E-02 0.120E+03 -.654E+02 0.137E+02 0.221E-01 0.431E+01 -.201E-02 -.101E-03 -.381E-03
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0.631E+02 -.613E+02 0.921E+02 -.676E+02 0.653E+02 -.976E+02 0.453E+01 -.408E+01 0.552E+01 0.245E-04 0.312E-05 -.478E-04
0.112E+03 0.593E+00 -.436E+02 -.118E+03 -.235E+01 0.466E+02 0.719E+01 0.186E+01 -.316E+01 -.593E-04 -.472E-04 0.826E-04
-.141E+02 -.346E+02 0.480E+02 0.151E+02 0.355E+02 -.509E+02 -.103E+01 -.884E+00 0.287E+01 0.189E-03 -.156E-03 0.254E-03
0.663E+01 -.625E+02 -.270E+02 -.672E+01 0.650E+02 0.289E+02 0.773E-01 -.246E+01 -.191E+01 0.198E-03 -.259E-03 -.472E-04
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-.880E+01 0.224E+02 0.551E+02 0.891E+01 -.231E+02 -.581E+02 -.938E-01 0.735E+00 0.299E+01 -.130E-03 0.238E-03 0.354E-03
0.245E+02 0.596E+02 -.120E+01 -.264E+02 -.616E+02 -.690E-01 0.194E+01 0.204E+01 0.127E+01 0.154E-03 0.244E-03 -.277E-04
-.187E+02 0.435E+02 -.307E+02 0.211E+02 -.449E+02 0.319E+02 -.248E+01 0.147E+01 -.122E+01 -.121E-03 0.271E-03 -.253E-03
0.852E+02 -.190E+02 -.253E+02 -.921E+02 0.213E+02 0.241E+02 0.681E+01 -.225E+01 0.118E+01 0.206E-03 -.101E-04 -.923E-04
-.191E+02 -.437E+02 -.774E+02 0.223E+02 0.478E+02 0.819E+02 -.329E+01 -.421E+01 -.462E+01 -.135E-04 -.329E-04 -.242E-03
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-.606E+01 -.546E+02 -.600E+02 0.738E+01 0.582E+02 0.670E+02 -.125E+01 -.338E+01 -.652E+01 -.373E-03 -.438E-03 -.785E-03
-.197E+02 -.998E+01 -.855E+02 0.192E+02 0.101E+02 0.907E+02 0.517E+00 -.857E-01 -.524E+01 -.564E-04 0.810E-04 -.184E-04
-.927E+02 0.160E+02 -.750E+01 0.976E+02 -.178E+02 0.663E+01 -.490E+01 0.178E+01 0.882E+00 -.365E-04 0.535E-04 -.371E-04
-.344E+02 -.627E+02 0.746E+02 0.375E+02 0.698E+02 -.776E+02 -.298E+01 -.696E+01 0.298E+01 -.124E-03 -.405E-04 -.317E-04
0.167E+02 -.373E+01 -.799E+02 -.167E+02 0.277E+01 0.852E+02 0.102E+00 0.950E+00 -.530E+01 -.199E-03 0.172E-03 -.136E-03
0.462E+02 0.255E+02 0.731E+01 -.495E+02 -.292E+02 -.963E+01 0.326E+01 0.365E+01 0.231E+01 -.303E-03 0.165E-03 -.168E-03
0.425E+02 -.631E+02 -.889E+01 -.446E+02 0.679E+02 0.806E+01 0.218E+01 -.480E+01 0.810E+00 -.178E-03 -.504E-04 -.861E-04
0.117E+02 -.814E+02 0.139E+02 -.119E+02 0.863E+02 -.160E+02 0.172E+00 -.493E+01 0.211E+01 -.602E-04 -.342E-04 0.916E-05
0.456E+01 -.348E+02 -.732E+02 -.429E+01 0.354E+02 0.785E+02 -.255E+00 -.552E+00 -.530E+01 -.628E-04 -.107E-04 0.435E-04
0.626E+02 -.138E+02 -.613E+00 -.673E+02 0.115E+02 -.445E+00 0.475E+01 0.230E+01 0.105E+01 -.992E-04 -.419E-04 -.515E-05
-.329E+02 -.891E+02 0.866E+02 0.347E+02 0.955E+02 -.917E+02 -.185E+01 -.636E+01 0.505E+01 -.528E-04 -.307E-04 -.463E-04
-.367E+02 -.891E+02 -.727E+02 0.371E+02 0.952E+02 0.787E+02 -.364E+00 -.600E+01 -.587E+01 -.331E-04 0.531E-04 0.911E-04
-.453E+02 0.149E+02 0.509E+02 0.460E+02 -.150E+02 -.539E+02 -.716E+00 0.158E+00 0.298E+01 0.908E-04 0.116E-03 -.179E-03
-.700E+02 0.256E+02 -.192E+02 0.724E+02 -.264E+02 0.208E+02 -.242E+01 0.852E+00 -.170E+01 0.284E-03 0.773E-04 -.182E-03
0.384E+02 0.422E+02 -.504E+00 -.411E+02 -.435E+02 0.151E+01 0.265E+01 0.134E+01 -.979E+00 -.282E-03 -.260E-04 -.141E-03
0.811E+01 0.388E+00 0.514E+02 -.864E+01 0.139E+01 -.538E+02 0.534E+00 -.177E+01 0.250E+01 -.208E-03 0.955E-04 -.144E-03
0.396E+02 -.325E+01 -.262E+02 -.419E+02 0.522E+01 0.264E+02 0.233E+01 -.198E+01 -.209E+00 -.560E-03 0.234E-03 -.216E-03
0.191E+02 0.563E+02 -.244E+02 -.202E+02 -.592E+02 0.248E+02 0.107E+01 0.286E+01 -.382E+00 -.359E-03 -.287E-03 -.153E-03
-.269E+02 -.580E+02 -.536E+02 0.281E+02 0.646E+02 0.551E+02 -.129E+01 -.678E+01 -.153E+01 0.226E-03 0.121E-02 0.239E-03
-.753E+02 0.565E+02 -.445E+02 0.812E+02 -.607E+02 0.461E+02 -.576E+01 0.411E+01 -.149E+01 0.976E-03 -.599E-03 0.219E-03
-.693E+02 0.116E+02 0.653E+02 0.747E+02 -.100E+02 -.704E+02 -.521E+01 -.151E+01 0.492E+01 0.250E-03 0.542E-04 -.291E-03
-.335E+02 0.830E+02 -.321E+02 0.353E+02 -.882E+02 0.361E+02 -.185E+01 0.536E+01 -.415E+01 0.670E-04 -.327E-03 0.128E-03
-----------------------------------------------------------------------------------------------
0.413E+02 -.603E+02 -.318E+02 -.576E-12 0.995E-13 -.171E-12 -.413E+02 0.603E+02 0.318E+02 -.218E-02 0.633E-02 -.936E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08073 10.58564 4.57843 0.025318 -0.017645 -0.014657
7.62946 7.97071 3.85620 0.003037 0.016219 -0.008177
3.72490 9.16148 3.10460 -0.012492 -0.007616 -0.000807
19.73141 12.74495 7.60562 0.000994 -0.014453 0.018284
16.82958 11.57597 7.63205 0.006468 -0.000823 -0.016126
18.22964 15.48148 7.59719 -0.016527 -0.002753 -0.006159
7.69285 9.83439 3.95073 0.048762 0.003661 0.049606
4.67731 10.75148 3.36807 0.047273 -0.093081 0.024010
10.44171 10.82892 5.09625 -0.019993 -0.116970 0.037380
13.12035 9.53567 5.11479 -0.075491 0.033218 0.032733
10.87193 8.48401 6.96583 -0.012781 0.042856 -0.063804
18.54786 11.46011 6.89696 0.035603 -0.019284 -0.056024
19.66252 14.47406 6.92663 -0.025624 0.055549 -0.009710
19.46052 8.40868 6.84308 0.017708 0.009611 -0.013871
17.50489 6.38529 5.77943 0.036987 0.040154 -0.072845
17.35502 7.28530 8.70075 -0.016714 -0.036064 0.087554
8.06424 10.48181 2.47570 -0.083979 0.061061 -0.075151
8.90309 10.23583 5.00742 -0.027256 0.024220 -0.025539
5.40454 11.26048 1.94938 -0.061675 0.112697 -0.134338
3.62623 11.97013 3.79134 -0.420524 -0.007048 0.160086
18.48316 11.62044 5.24887 -0.088689 -0.138121 0.121684
19.15592 9.96975 7.26399 -0.042302 0.011110 -0.005594
19.57099 14.24470 5.26879 -0.067615 -0.024952 0.053273
21.07972 15.32041 7.16136 0.010244 -0.122404 -0.091365
11.48770 9.57592 5.72971 -0.028272 -0.020906 0.009166
9.98539 9.23288 8.24363 0.259433 0.073493 0.156048
13.78373 11.12693 5.21755 0.256187 -0.068512 -0.780325
18.09540 7.36769 7.10765 0.021158 0.003632 -0.040736
18.40435 7.66444 10.01179 -0.077502 0.273390 -0.006275
18.54985 5.13110 5.21061 -0.107398 -0.274506 0.347132
5.72656 10.01802 5.45566 0.012826 0.000501 0.024109
6.31713 11.60428 4.93507 0.000069 -0.009610 -0.000065
7.30526 10.90983 2.01993 0.096743 -0.089456 0.081831
7.47345 7.50838 4.84208 -0.011496 0.011542 0.008244
8.58081 7.58903 3.45572 -0.002804 -0.009711 -0.012669
6.82544 7.63659 3.18372 -0.008423 -0.030920 -0.009510
2.93072 9.29187 2.35306 0.000838 -0.003683 0.003026
3.25463 8.81294 4.03773 -0.001272 -0.004142 -0.003298
4.38984 8.35871 2.75099 -0.005876 0.008673 0.005077
4.84828 11.73685 1.30880 0.075159 -0.065592 0.081982
2.76326 11.71520 4.17180 0.337582 0.101191 -0.153211
10.93639 11.23428 3.75521 0.032114 0.016224 -0.059726
10.39847 12.00065 6.01225 -0.014666 0.054493 0.039937
13.82945 8.47724 5.89390 0.035002 -0.027621 0.028908
13.17427 9.19025 3.66354 0.014486 0.018889 -0.021276
9.93107 7.50390 6.35284 -0.002236 -0.013632 -0.003586
12.05726 7.79719 7.54917 -0.004078 0.002823 0.022472
9.04038 9.55907 8.07227 -0.139163 0.037748 -0.031277
10.46242 9.85364 8.90154 -0.097206 -0.119619 -0.124504
14.46849 11.42929 4.51219 -0.291323 -0.131072 0.305085
13.96206 11.57477 6.10112 0.072896 0.187645 0.435457
19.61472 12.77287 8.70260 0.006004 0.020561 0.002415
20.75477 12.37713 7.41133 -0.002039 -0.031608 0.003441
18.84713 12.46354 4.91528 0.067542 0.119644 -0.033637
16.82063 11.38637 8.71562 0.039926 -0.008937 0.010782
16.16813 10.83413 7.15877 0.017893 -0.015629 -0.014382
16.39006 12.57080 7.46200 0.010462 0.022138 -0.015470
18.20544 16.49233 7.16066 -0.003836 -0.013390 -0.003553
18.29784 15.59122 8.69252 0.012951 -0.007448 -0.038592
17.26302 15.00057 7.37961 0.032517 0.008613 -0.010666
19.78605 15.00018 4.70055 0.018024 0.031580 -0.023971
21.09301 16.00407 7.84358 -0.003290 0.109126 0.120037
19.80371 8.30707 5.39015 0.004031 0.007443 0.021906
20.63605 7.99378 7.66510 -0.031436 0.006572 -0.012004
16.25055 5.75083 6.26984 -0.025431 -0.013903 0.022739
17.26145 7.23921 4.58175 0.000012 0.011610 0.027187
16.22669 8.25965 8.79945 0.006913 -0.008641 -0.003132
16.85178 5.88940 8.87240 0.014748 0.023290 -0.005128
18.60045 8.64534 10.22084 -0.031473 -0.196676 -0.029661
19.21924 7.09235 10.20747 0.087284 -0.061553 0.018236
19.27934 5.34414 4.54298 0.172295 0.057216 -0.163286
18.82967 4.35843 5.82162 -0.076607 0.209587 -0.165716
-----------------------------------------------------------------------------------
total drift: 0.022121 -0.032372 -0.002307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5007580306 eV
energy without entropy= -383.5508883466 energy(sigma->0) = -383.51746814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.503 0.017 2.193
6 0.671 1.502 0.017 2.190
7 0.667 0.958 0.332 1.958
8 0.673 0.961 0.320 1.955
9 0.678 0.962 0.266 1.905
10 0.679 0.984 0.239 1.901
11 0.679 0.980 0.234 1.894
12 0.665 0.956 0.332 1.953
13 0.672 0.958 0.318 1.948
14 0.673 0.964 0.273 1.910
15 0.678 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.243 2.948 0.010 4.202
18 1.236 2.970 0.005 4.210
19 1.242 2.952 0.010 4.204
20 1.245 2.941 0.010 4.196
21 1.243 2.950 0.010 4.204
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.011 4.201
25 0.974 2.192 0.006 3.172
26 0.964 2.232 0.014 3.210
27 0.963 2.236 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.962 2.238 0.014 3.214
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.153 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 0.153
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.158 0.004 0.000 0.162
51 0.164 0.004 0.000 0.168
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 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.162 0.004 0.000 0.166
71 0.162 0.004 0.000 0.167
72 0.159 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.75 3.03 91.88
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 698.632
User time (sec): 622.989
System time (sec): 75.643
Elapsed time (sec): 699.837
Maximum memory used (kb): 1305200.
Average memory used (kb): N/A
Minor page faults: 389597
Major page faults: 0
Voluntary context switches: 12932