iterations/neb0_image01_iter63_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 11:11:59
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 1.88
2 0.254 0.398 0.257- 34 1.10 35 1.10 36 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 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.491 0.263- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.156 0.538 0.224- 20 1.67 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 1.50 27 1.73 25 1.74
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 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.421 0.457- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.583 0.320 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 0.523 0.164- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.599 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.639 0.499 0.485- 14 1.64 12 1.65
23 0.653 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.767 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.461 0.549- 48 1.02 49 1.02 11 1.73
27 0.460 0.556 0.348- 51 1.01 50 1.02 10 1.73
28 0.603 0.369 0.474- 14 1.74 15 1.75 16 1.76
29 0.613 0.383 0.667- 70 1.02 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 0.227 0.381 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 0.161 0.587 0.087- 19 0.97
41 0.092 0.585 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.466 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 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.541 0.478- 5 1.10
57 0.546 0.628 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 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 0.801 0.523- 24 0.97
63 0.660 0.416 0.360- 14 1.49
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 0.306- 15 1.49
67 0.541 0.412 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 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.01
72 0.627 0.218 0.387- 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)
0.202857310 0.529169490 0.304941100
0.254210130 0.398304650 0.257071010
0.124063840 0.458116970 0.207050050
0.657744680 0.637529430 0.507164610
0.561004220 0.578768840 0.509023220
0.607599460 0.774298540 0.506022480
0.256483900 0.491429690 0.263173680
0.155939080 0.537534500 0.224451880
0.348122280 0.541344670 0.339716240
0.437353880 0.476700330 0.341098510
0.362468170 0.424207270 0.464216080
0.618335750 0.573130890 0.460207940
0.655472140 0.724130590 0.461673090
0.648742850 0.420659710 0.456512500
0.583427270 0.319578550 0.385241740
0.578509940 0.363980780 0.580190090
0.268790890 0.523371350 0.164496810
0.296856610 0.511727420 0.333275690
0.180015330 0.563190150 0.129767100
0.120910460 0.598502230 0.253228080
0.615926620 0.580946830 0.350433290
0.638586050 0.498658490 0.484729820
0.652516080 0.712280040 0.351221470
0.702571850 0.766618180 0.477508940
0.383012830 0.478858250 0.382121160
0.332840730 0.461470140 0.549449820
0.459832010 0.556058500 0.347749470
0.603200040 0.368535830 0.473876900
0.613332000 0.383314550 0.667451180
0.618148870 0.256651050 0.347288710
0.191051780 0.501165290 0.363746000
0.210702530 0.580130600 0.328515410
0.243534050 0.545062610 0.134730830
0.248918720 0.375301820 0.322860130
0.285870260 0.379026500 0.230372730
0.227416990 0.381448530 0.212265930
0.097645320 0.464807940 0.156885380
0.108309800 0.440789850 0.269238990
0.146102670 0.417839570 0.183496370
0.161453540 0.586988320 0.087187490
0.092210420 0.585447900 0.278201820
0.364800600 0.561817070 0.250404270
0.346397230 0.600018370 0.400924130
0.461033840 0.423589820 0.392976690
0.439167940 0.459655890 0.244322210
0.331140980 0.375148380 0.423217480
0.401897140 0.389871800 0.503321740
0.301256920 0.477503830 0.537779440
0.348468150 0.492700470 0.593185780
0.482456430 0.571288800 0.300931200
0.465672780 0.578585180 0.406982750
0.654013170 0.639143360 0.580334700
0.691827860 0.619065030 0.493916440
0.628371730 0.622976110 0.328039750
0.560745690 0.569433900 0.581311570
0.539108720 0.541434250 0.477540640
0.546322050 0.628447330 0.497306420
0.606717010 0.824870670 0.477163870
0.610116200 0.779654220 0.578940400
0.575386380 0.750248020 0.491856080
0.659854930 0.749947530 0.313246810
0.702959050 0.800525890 0.523397190
0.660259690 0.415594710 0.359779510
0.687794870 0.399711860 0.511295550
0.541595620 0.288040860 0.418209360
0.575381670 0.362420070 0.305528350
0.540659900 0.412294120 0.586800910
0.562050460 0.294045060 0.591426230
0.619870870 0.432296050 0.681254490
0.640592020 0.354771830 0.680697300
0.642372900 0.267233650 0.302363890
0.627293750 0.217892170 0.387499420
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)
0.20285731 0.52916949 0.30494110
0.25421013 0.39830465 0.25707101
0.12406384 0.45811697 0.20705005
0.65774468 0.63752943 0.50716461
0.56100422 0.57876884 0.50902322
0.60759946 0.77429854 0.50602248
0.25648390 0.49142969 0.26317368
0.15593908 0.53753450 0.22445188
0.34812228 0.54134467 0.33971624
0.43735388 0.47670033 0.34109851
0.36246817 0.42420727 0.46421608
0.61833575 0.57313089 0.46020794
0.65547214 0.72413059 0.46167309
0.64874285 0.42065971 0.45651250
0.58342727 0.31957855 0.38524174
0.57850994 0.36398078 0.58019009
0.26879089 0.52337135 0.16449681
0.29685661 0.51172742 0.33327569
0.18001533 0.56319015 0.12976710
0.12091046 0.59850223 0.25322808
0.61592662 0.58094683 0.35043329
0.63858605 0.49865849 0.48472982
0.65251608 0.71228004 0.35122147
0.70257185 0.76661818 0.47750894
0.38301283 0.47885825 0.38212116
0.33284073 0.46147014 0.54944982
0.45983201 0.55605850 0.34774947
0.60320004 0.36853583 0.47387690
0.61333200 0.38331455 0.66745118
0.61814887 0.25665105 0.34728871
0.19105178 0.50116529 0.36374600
0.21070253 0.58013060 0.32851541
0.24353405 0.54506261 0.13473083
0.24891872 0.37530182 0.32286013
0.28587026 0.37902650 0.23037273
0.22741699 0.38144853 0.21226593
0.09764532 0.46480794 0.15688538
0.10830980 0.44078985 0.26923899
0.14610267 0.41783957 0.18349637
0.16145354 0.58698832 0.08718749
0.09221042 0.58544790 0.27820182
0.36480060 0.56181707 0.25040427
0.34639723 0.60001837 0.40092413
0.46103384 0.42358982 0.39297669
0.43916794 0.45965589 0.24432221
0.33114098 0.37514838 0.42321748
0.40189714 0.38987180 0.50332174
0.30125692 0.47750383 0.53777944
0.34846815 0.49270047 0.59318578
0.48245643 0.57128880 0.30093120
0.46567278 0.57858518 0.40698275
0.65401317 0.63914336 0.58033470
0.69182786 0.61906503 0.49391644
0.62837173 0.62297611 0.32803975
0.56074569 0.56943390 0.58131157
0.53910872 0.54143425 0.47754064
0.54632205 0.62844733 0.49730642
0.60671701 0.82487067 0.47716387
0.61011620 0.77965422 0.57894040
0.57538638 0.75024802 0.49185608
0.65985493 0.74994753 0.31324681
0.70295905 0.80052589 0.52339719
0.66025969 0.41559471 0.35977951
0.68779487 0.39971186 0.51129555
0.54159562 0.28804086 0.41820936
0.57538167 0.36242007 0.30552835
0.54065990 0.41229412 0.58680091
0.56205046 0.29404506 0.59142623
0.61987087 0.43229605 0.68125449
0.64059202 0.35477183 0.68069730
0.64237290 0.26723365 0.30236389
0.62729375 0.21789217 0.38749942
position of ions in cartesian coordinates (Angst):
6.08571930 10.58338980 4.57411650
7.62630390 7.96609300 3.85606515
3.72191520 9.16233940 3.10575075
19.73234040 12.75058860 7.60746915
16.83012660 11.57537680 7.63534830
18.22798380 15.48597080 7.59033720
7.69451700 9.82859380 3.94760520
4.67817240 10.75069000 3.36677820
10.44366840 10.82689340 5.09574360
13.12061640 9.53400660 5.11647765
10.87404510 8.48414540 6.96324120
18.55007250 11.46261780 6.90311910
19.66416420 14.48261180 6.92509635
19.46228550 8.41319420 6.84768750
17.50281810 6.39157100 5.77862610
17.35529820 7.27961560 8.70285135
8.06372670 10.46742700 2.46745215
8.90569830 10.23454840 4.99913535
5.40045990 11.26380300 1.94650650
3.62731380 11.97004460 3.79842120
18.47779860 11.61893660 5.25649935
19.15758150 9.97316980 7.27094730
19.57548240 14.24560080 5.26832205
21.07715550 15.33236360 7.16263410
11.49038490 9.57716500 5.73181740
9.98522190 9.22940280 8.24174730
13.79496030 11.12117000 5.21624205
18.09600120 7.37071660 7.10815350
18.39996000 7.66629100 10.01176770
18.54446610 5.13302100 5.20933065
5.73155340 10.02330580 5.45619000
6.32107590 11.60261200 4.92773115
7.30602150 10.90125220 2.02096245
7.46756160 7.50603640 4.84290195
8.57610780 7.58053000 3.45559095
6.82250970 7.62897060 3.18398895
2.92935960 9.29615880 2.35328070
3.24929400 8.81579700 4.03858485
4.38308010 8.35679140 2.75244555
4.84360620 11.73976640 1.30781235
2.76631260 11.70895800 4.17302730
10.94401800 11.23634140 3.75606405
10.39191690 12.00036740 6.01386195
13.83101520 8.47179640 5.89465035
13.17503820 9.19311780 3.66483315
9.93422940 7.50296760 6.34826220
12.05691420 7.79743600 7.54982610
9.03770760 9.55007660 8.06669160
10.45404450 9.85400940 8.89778670
14.47369290 11.42577600 4.51396800
13.97018340 11.57170360 6.10474125
19.62039510 12.78286720 8.70502050
20.75483580 12.38130060 7.40874660
18.85115190 12.45952220 4.92059625
16.82237070 11.38867800 8.71967355
16.17326160 10.82868500 7.16310960
16.38966150 12.56894660 7.45959630
18.20151030 16.49741340 7.15745805
18.30348600 15.59308440 8.68410600
17.26159140 15.00496040 7.37784120
19.79564790 14.99895060 4.69870215
21.08877150 16.01051780 7.85095785
19.80779070 8.31189420 5.39669265
20.63384610 7.99423720 7.66943325
16.24786860 5.76081720 6.27314040
17.26145010 7.24840140 4.58292525
16.21979700 8.24588240 8.80201365
16.86151380 5.88090120 8.87139345
18.59612610 8.64592100 10.21881735
19.21776060 7.09543660 10.21045950
19.27118700 5.34467300 4.53545835
18.81881250 4.35784340 5.81249130
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447213E+04 (-0.4418997E+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 = 13784.94129598
-Hartree energ DENC = -19303.95734013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68907023
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02092805
eigenvalues EBANDS = -1103.33072358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.21318274 eV
energy without entropy = 1447.19225469 energy(sigma->0) = 1447.20620672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223228E+04 (-0.1146155E+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 = 13784.94129598
-Hartree energ DENC = -19303.95734013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68907023
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02812329
eigenvalues EBANDS = -2326.56543818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.98566337 eV
energy without entropy = 223.95754009 energy(sigma->0) = 223.97628894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871250E+03 (-0.5837521E+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 = 13784.94129598
-Hartree energ DENC = -19303.95734013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68907023
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03025218
eigenvalues EBANDS = -2913.69258055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.13935009 eV
energy without entropy = -363.16960228 energy(sigma->0) = -363.14943416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7036923E+02 (-0.7009715E+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 = 13784.94129598
-Hartree energ DENC = -19303.95734013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68907023
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03893970
eigenvalues EBANDS = -2984.07049929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50858132 eV
energy without entropy = -433.54752102 energy(sigma->0) = -433.52156122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573623E+01 (-0.1571133E+01)
number of electron 184.0000025 magnetization
augmentation part 8.2858787 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -19303.95734013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68907023
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03912071
eigenvalues EBANDS = -2985.64430370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08220472 eV
energy without entropy = -435.12132543 energy(sigma->0) = -435.09524495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598439E+02 (-0.1482332E+02)
number of electron 184.0000017 magnetization
augmentation part 6.3910456 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -19732.80764574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.00817298
PAW double counting = 10119.39428286 -9973.90083328
entropy T*S EENTRO = 0.04568300
eigenvalues EBANDS = -2531.02047841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09781700 eV
energy without entropy = -389.14350000 energy(sigma->0) = -389.11304467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475043E+01 (-0.1328988E+01)
number of electron 184.0000015 magnetization
augmentation part 6.0988089 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -19875.36802926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22278385
PAW double counting = 15007.60751324 -14862.83227158
entropy T*S EENTRO = 0.02809385
eigenvalues EBANDS = -2392.46386608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62277440 eV
energy without entropy = -385.65086825 energy(sigma->0) = -385.63213901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1470987E+01 (-0.2227574E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1948998 magnetization
Broyden mixing:
rms(total) = 0.43174E+00 rms(broyden)= 0.43167E+00
rms(prec ) = 0.45115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.2757 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -19948.60359750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21863113
PAW double counting = 17224.88108585 -17080.31566169
entropy T*S EENTRO = 0.03319226
eigenvalues EBANDS = -2321.54843903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15178740 eV
energy without entropy = -384.18497966 energy(sigma->0) = -384.16285149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5473578E+00 (-0.1559375E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1680547 magnetization
Broyden mixing:
rms(total) = 0.12596E+00 rms(broyden)= 0.12582E+00
rms(prec ) = 0.14429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
2.2969 1.0758 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20031.35129619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42150826
PAW double counting = 18907.62579199 -18763.36719445
entropy T*S EENTRO = 0.01708465
eigenvalues EBANDS = -2242.13332543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60442959 eV
energy without entropy = -383.62151424 energy(sigma->0) = -383.61012447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7791561E-01 (-0.1501662E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1580475 magnetization
Broyden mixing:
rms(total) = 0.94496E-01 rms(broyden)= 0.94456E-01
rms(prec ) = 0.11130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
2.2678 1.2076 0.9623 1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20048.41063427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87307237
PAW double counting = 18973.17345327 -18828.88596392
entropy T*S EENTRO = 0.03645485
eigenvalues EBANDS = -2225.49589785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52651398 eV
energy without entropy = -383.56296883 energy(sigma->0) = -383.53866559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2404706E-01 (-0.1666093E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1580245 magnetization
Broyden mixing:
rms(total) = 0.85307E-01 rms(broyden)= 0.85116E-01
rms(prec ) = 0.99891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
2.2298 1.4728 1.0311 1.0311 0.7723 0.7723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20063.19998868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13145358
PAW double counting = 18971.42401845 -18827.08038544
entropy T*S EENTRO = 0.04031341
eigenvalues EBANDS = -2211.00087982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50246692 eV
energy without entropy = -383.54278033 energy(sigma->0) = -383.51590472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2103147E-01 (-0.1725520E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1532532 magnetization
Broyden mixing:
rms(total) = 0.67154E-01 rms(broyden)= 0.66932E-01
rms(prec ) = 0.81135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.2581 1.3930 0.9567 0.9567 0.9038 0.9038 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20073.21408531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33741951
PAW double counting = 18972.81401474 -18828.44823026
entropy T*S EENTRO = 0.04248023
eigenvalues EBANDS = -2201.19603595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48143545 eV
energy without entropy = -383.52391568 energy(sigma->0) = -383.49559553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4133192E-02 (-0.9562023E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1497636 magnetization
Broyden mixing:
rms(total) = 0.70938E-01 rms(broyden)= 0.70744E-01
rms(prec ) = 0.84906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
2.2645 2.2645 1.1055 1.1055 0.7853 0.7853 0.5019 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20077.21642770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41231070
PAW double counting = 18976.76613709 -18832.39367898
entropy T*S EENTRO = 0.04234018
eigenvalues EBANDS = -2197.27098512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47730226 eV
energy without entropy = -383.51964244 energy(sigma->0) = -383.49141565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1545217E-01 (-0.1132296E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1523563 magnetization
Broyden mixing:
rms(total) = 0.43708E-01 rms(broyden)= 0.43405E-01
rms(prec ) = 0.53707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
2.7912 2.6527 1.0887 1.0887 0.9316 0.8794 0.8794 0.3399 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20096.36179734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70474252
PAW double counting = 18951.28326001 -18806.85335470
entropy T*S EENTRO = 0.04234622
eigenvalues EBANDS = -2178.46004839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46185009 eV
energy without entropy = -383.50419631 energy(sigma->0) = -383.47596550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4131191E-02 (-0.1279045E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1504818 magnetization
Broyden mixing:
rms(total) = 0.29859E-01 rms(broyden)= 0.29856E-01
rms(prec ) = 0.36248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
3.2657 2.5173 1.0370 1.0370 1.0991 1.1003 1.1003 0.6033 0.3675 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20112.36781125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94008317
PAW double counting = 18930.92237140 -18786.46147271
entropy T*S EENTRO = 0.04206019
eigenvalues EBANDS = -2162.71595128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45771890 eV
energy without entropy = -383.49977909 energy(sigma->0) = -383.47173897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9134230E-02 (-0.7958468E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1472019 magnetization
Broyden mixing:
rms(total) = 0.14809E-01 rms(broyden)= 0.14684E-01
rms(prec ) = 0.19616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
3.7971 2.4610 1.5536 0.9792 0.9792 1.1358 1.1358 0.9229 0.7326 0.3605
0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20122.88241275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05116674
PAW double counting = 18913.68960024 -18769.22592565
entropy T*S EENTRO = 0.04260593
eigenvalues EBANDS = -2152.32488921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46685313 eV
energy without entropy = -383.50945906 energy(sigma->0) = -383.48105511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1270905E-01 (-0.4479215E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1462569 magnetization
Broyden mixing:
rms(total) = 0.23128E-01 rms(broyden)= 0.23089E-01
rms(prec ) = 0.26291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
4.0694 2.3500 2.3500 1.0818 1.0818 1.1255 1.1255 0.8229 0.8229 0.7990
0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20131.53240354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10912658
PAW double counting = 18899.66093062 -18755.19349279
entropy T*S EENTRO = 0.04338414
eigenvalues EBANDS = -2143.75010875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47956218 eV
energy without entropy = -383.52294631 energy(sigma->0) = -383.49402356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8744770E-02 (-0.2095459E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1469539 magnetization
Broyden mixing:
rms(total) = 0.94229E-02 rms(broyden)= 0.93863E-02
rms(prec ) = 0.10929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
4.7340 2.4275 2.4275 1.1039 1.1039 1.1482 1.0690 1.0690 0.8479 0.8479
0.6552 0.3604 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20135.73106651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12217969
PAW double counting = 18899.55194740 -18755.08389453
entropy T*S EENTRO = 0.04373412
eigenvalues EBANDS = -2139.57420870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48830695 eV
energy without entropy = -383.53204106 energy(sigma->0) = -383.50288499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5282048E-02 (-0.5637029E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1472310 magnetization
Broyden mixing:
rms(total) = 0.78321E-02 rms(broyden)= 0.78300E-02
rms(prec ) = 0.90683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
5.4877 2.7501 2.4507 1.0382 1.0382 1.1689 1.1581 1.1581 1.0135 1.0135
0.7608 0.7608 0.3604 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20138.05858744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12553774
PAW double counting = 18898.33935180 -18753.86884971
entropy T*S EENTRO = 0.04444652
eigenvalues EBANDS = -2137.25848949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49358899 eV
energy without entropy = -383.53803551 energy(sigma->0) = -383.50840450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6851684E-02 (-0.5510302E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1470750 magnetization
Broyden mixing:
rms(total) = 0.50303E-02 rms(broyden)= 0.50086E-02
rms(prec ) = 0.61370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
5.9090 2.8301 2.4290 1.2213 1.2213 1.2061 1.0324 1.0324 1.0261 1.0261
0.7863 0.7863 0.6306 0.3604 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20140.02145549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12609282
PAW double counting = 18902.68453394 -18758.21351814
entropy T*S EENTRO = 0.04567153
eigenvalues EBANDS = -2135.30476692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50044068 eV
energy without entropy = -383.54611220 energy(sigma->0) = -383.51566452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2638061E-02 (-0.3086206E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1470887 magnetization
Broyden mixing:
rms(total) = 0.40205E-02 rms(broyden)= 0.40119E-02
rms(prec ) = 0.50407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
5.9095 2.8100 2.4327 1.2599 1.2599 1.2150 1.0339 1.0339 0.9658 0.9658
0.8495 0.8495 0.6585 0.3604 0.3604 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20140.52246440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12269929
PAW double counting = 18903.59045780 -18759.11889363
entropy T*S EENTRO = 0.04666701
eigenvalues EBANDS = -2134.80454640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50307874 eV
energy without entropy = -383.54974575 energy(sigma->0) = -383.51863441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2074216E-03 (-0.5420497E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1471551 magnetization
Broyden mixing:
rms(total) = 0.40458E-02 rms(broyden)= 0.40453E-02
rms(prec ) = 0.50310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
5.9186 2.7976 2.4338 1.2533 1.2533 1.1988 1.0393 1.0393 0.9723 0.9723
0.8384 0.8384 0.6497 0.3604 0.3604 0.6034 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20140.51940532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12315271
PAW double counting = 18903.46946770 -18758.99787796
entropy T*S EENTRO = 0.04649173
eigenvalues EBANDS = -2134.80770175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50287132 eV
energy without entropy = -383.54936305 energy(sigma->0) = -383.51836856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) : 0.8958972E-04 (-0.4291004E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1471633 magnetization
Broyden mixing:
rms(total) = 0.40596E-02 rms(broyden)= 0.40594E-02
rms(prec ) = 0.50699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
6.0317 2.7892 2.4643 1.6231 1.2346 1.2346 1.1258 1.1258 1.1615 0.7784
0.7784 0.9018 0.9018 0.8104 0.8104 0.3604 0.3604 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20140.53253451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12368325
PAW double counting = 18903.48791481 -18759.01633806
entropy T*S EENTRO = 0.04638815
eigenvalues EBANDS = -2134.79489693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50278173 eV
energy without entropy = -383.54916987 energy(sigma->0) = -383.51824444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4659779E-03 (-0.1586388E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1470686 magnetization
Broyden mixing:
rms(total) = 0.43453E-02 rms(broyden)= 0.43404E-02
rms(prec ) = 0.51089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
6.5602 2.3838 2.9372 2.3684 1.5995 1.3775 1.3775 1.0555 1.0555 0.8851
0.8851 0.9322 0.9322 0.8253 0.8253 0.3604 0.3604 0.6827 0.5595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20140.74576540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12618201
PAW double counting = 18905.44821404 -18760.97708485
entropy T*S EENTRO = 0.04527210
eigenvalues EBANDS = -2134.58306720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50324771 eV
energy without entropy = -383.54851981 energy(sigma->0) = -383.51833841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3446762E-02 (-0.5819267E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1471998 magnetization
Broyden mixing:
rms(total) = 0.67783E-02 rms(broyden)= 0.67726E-02
rms(prec ) = 0.70586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
6.6400 2.6164 3.0638 2.3314 1.6425 1.3723 1.3723 1.0495 1.0495 1.0565
1.0565 0.8335 0.8335 0.7930 0.7930 0.3604 0.3604 0.6732 0.6732 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.24171475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12057211
PAW double counting = 18909.02676486 -18764.55524437
entropy T*S EENTRO = 0.04363379
eigenvalues EBANDS = -2134.08370768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50669447 eV
energy without entropy = -383.55032826 energy(sigma->0) = -383.52123906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1193961E-02 (-0.2470877E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1468852 magnetization
Broyden mixing:
rms(total) = 0.87741E-02 rms(broyden)= 0.87730E-02
rms(prec ) = 0.89804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
6.8367 2.8896 3.1381 2.2232 1.8287 1.0452 1.0452 1.3134 1.3134 1.0442
1.0442 0.9361 0.9361 0.8758 0.8758 0.3604 0.3604 0.6414 0.6414 0.6266
0.6872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.35377714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11911455
PAW double counting = 18909.24592286 -18764.77457943
entropy T*S EENTRO = 0.04310375
eigenvalues EBANDS = -2133.97067459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50788843 eV
energy without entropy = -383.55099217 energy(sigma->0) = -383.52225634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6445894E-03 (-0.4194370E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1469847 magnetization
Broyden mixing:
rms(total) = 0.81680E-02 rms(broyden)= 0.81665E-02
rms(prec ) = 0.83170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
6.9555 3.2342 3.1933 2.2415 1.6649 1.6649 1.8153 1.1646 1.1646 1.0123
1.0123 1.0538 1.0538 0.8669 0.8669 0.6821 0.6821 0.3604 0.3604 0.6730
0.6296 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.46995749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11745015
PAW double counting = 18908.62413066 -18764.15234082
entropy T*S EENTRO = 0.04237027
eigenvalues EBANDS = -2133.85318736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50853302 eV
energy without entropy = -383.55090329 energy(sigma->0) = -383.52265644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8232754E-03 (-0.1293936E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1470007 magnetization
Broyden mixing:
rms(total) = 0.60037E-02 rms(broyden)= 0.60002E-02
rms(prec ) = 0.61322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
6.9675 3.4283 3.2276 2.2852 1.8953 1.8953 1.6133 1.2322 1.2322 1.0371
1.0371 1.1007 1.1007 0.7937 0.7937 0.8415 0.8415 0.3604 0.3604 0.6637
0.6637 0.6612 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.55688977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11604784
PAW double counting = 18906.97637436 -18762.50423795
entropy T*S EENTRO = 0.04113105
eigenvalues EBANDS = -2133.76478340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50935629 eV
energy without entropy = -383.55048734 energy(sigma->0) = -383.52306664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.7067928E-03 (-0.2819909E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1469760 magnetization
Broyden mixing:
rms(total) = 0.56582E-02 rms(broyden)= 0.56562E-02
rms(prec ) = 0.58243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
6.9693 3.5184 3.2053 2.0322 2.0322 2.2913 1.5385 1.2554 1.2554 1.0356
1.0356 1.0846 1.0846 0.8228 0.8228 0.8500 0.8500 0.3604 0.3604 0.6288
0.6288 0.6651 0.6049 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.61318920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11528630
PAW double counting = 18906.41950245 -18761.94755837
entropy T*S EENTRO = 0.04011020
eigenvalues EBANDS = -2133.70721603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51006309 eV
energy without entropy = -383.55017328 energy(sigma->0) = -383.52343315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2539536E-03 (-0.1423648E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1469810 magnetization
Broyden mixing:
rms(total) = 0.63936E-02 rms(broyden)= 0.63929E-02
rms(prec ) = 0.65963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
7.0314 3.5668 3.2768 2.2916 1.8569 1.8569 1.7511 1.2599 1.2599 1.0516
1.0516 1.0452 1.0452 0.7543 0.7543 0.8608 0.8608 0.3604 0.3604 0.6444
0.6444 0.6655 0.6523 0.5881 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.63591367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11503618
PAW double counting = 18906.07284830 -18761.60084470
entropy T*S EENTRO = 0.03964202
eigenvalues EBANDS = -2133.68408675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51031704 eV
energy without entropy = -383.54995906 energy(sigma->0) = -383.52353105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9686426E-04 (-0.3766622E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1469920 magnetization
Broyden mixing:
rms(total) = 0.81702E-02 rms(broyden)= 0.81701E-02
rms(prec ) = 0.83628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
7.0437 3.4640 3.2760 2.2575 1.9591 1.9591 1.7612 0.7170 1.3369 1.3369
1.0405 1.0405 0.8992 0.8992 1.0022 1.0022 0.8573 0.8573 0.6787 0.6787
0.3604 0.3604 0.6547 0.6547 0.6172 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.65675167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11502631
PAW double counting = 18907.04292410 -18762.57106436
entropy T*S EENTRO = 0.03955885
eigenvalues EBANDS = -2133.66310871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51041390 eV
energy without entropy = -383.54997276 energy(sigma->0) = -383.52360019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5176251E-03 (-0.4048371E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1470474 magnetization
Broyden mixing:
rms(total) = 0.66237E-02 rms(broyden)= 0.66234E-02
rms(prec ) = 0.68031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
7.4237 3.5985 2.4914 2.4914 2.3183 1.8918 1.8918 1.8145 1.8145 1.4000
1.0616 1.0616 1.0368 1.0368 1.0050 1.0050 0.7776 0.7776 0.8324 0.8324
0.3604 0.3604 0.6244 0.6244 0.6923 0.6361 0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.65125455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11307603
PAW double counting = 18905.89297043 -18761.42079820
entropy T*S EENTRO = 0.03994230
eigenvalues EBANDS = -2133.66786912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51093153 eV
energy without entropy = -383.55087383 energy(sigma->0) = -383.52424563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1065395E-02 (-0.1211855E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1469741 magnetization
Broyden mixing:
rms(total) = 0.50254E-02 rms(broyden)= 0.50129E-02
rms(prec ) = 0.52237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
7.4461 3.6174 2.6055 2.6055 2.2561 1.8328 1.8328 1.8568 1.8568 1.4152
1.0592 1.0592 0.9695 0.9695 0.9928 0.9928 0.7845 0.7845 0.8131 0.8131
0.3604 0.3604 0.6272 0.6272 0.6799 0.6344 0.5596 0.5596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.69093940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10969090
PAW double counting = 18904.62416580 -18760.15156461
entropy T*S EENTRO = 0.04295404
eigenvalues EBANDS = -2133.62930524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51199692 eV
energy without entropy = -383.55495097 energy(sigma->0) = -383.52631494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8807403E-04 (-0.5666134E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1470640 magnetization
Broyden mixing:
rms(total) = 0.41641E-02 rms(broyden)= 0.41614E-02
rms(prec ) = 0.43698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
7.4643 3.6751 2.6831 2.6831 2.2565 1.8292 1.8292 1.7930 1.7930 1.4772
1.0620 1.0620 0.9570 0.9570 0.9870 0.9870 0.7425 0.7425 0.8080 0.8080
0.3604 0.3604 0.6467 0.6467 0.6647 0.6337 0.5884 0.5884 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.69066412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10954129
PAW double counting = 18904.77099250 -18760.29829777
entropy T*S EENTRO = 0.04352579
eigenvalues EBANDS = -2133.63018426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51208500 eV
energy without entropy = -383.55561079 energy(sigma->0) = -383.52659359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2417936E-04 (-0.3207488E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1470369 magnetization
Broyden mixing:
rms(total) = 0.42227E-02 rms(broyden)= 0.42220E-02
rms(prec ) = 0.44394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
7.5987 3.8330 2.7929 2.7929 2.4157 2.4157 1.6050 1.6050 1.3982 1.3982
1.0978 1.0978 0.7345 0.7345 0.9606 0.9606 0.9797 0.7223 0.7223 0.8979
0.8149 0.8149 0.7714 0.3604 0.3604 0.5867 0.5867 0.6229 0.5705 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.69302760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10972318
PAW double counting = 18905.02231360 -18760.54968385
entropy T*S EENTRO = 0.04382628
eigenvalues EBANDS = -2133.62821401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51206082 eV
energy without entropy = -383.55588710 energy(sigma->0) = -383.52666958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1527533E-03 (-0.9079405E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1470401 magnetization
Broyden mixing:
rms(total) = 0.44289E-02 rms(broyden)= 0.44282E-02
rms(prec ) = 0.46796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
7.8482 4.3406 3.2539 3.2539 2.5391 2.5391 1.4631 1.4631 1.5051 1.5051
1.1579 1.1579 1.0684 1.0684 0.9270 0.9270 0.8012 0.8012 1.0431 0.8487
0.8487 0.3604 0.3604 0.7164 0.7164 0.7327 0.7327 0.6339 0.5889 0.5889
0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.70909803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10922524
PAW double counting = 18905.46848649 -18760.99572065
entropy T*S EENTRO = 0.04417178
eigenvalues EBANDS = -2133.61227998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51221357 eV
energy without entropy = -383.55638535 energy(sigma->0) = -383.52693750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.2698006E-03 (-0.3925067E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1470176 magnetization
Broyden mixing:
rms(total) = 0.95228E-02 rms(broyden)= 0.94985E-02
rms(prec ) = 0.10158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
7.8481 4.3425 3.2549 3.2549 2.5389 2.5389 1.4611 1.4611 1.5057 1.5057
1.1576 1.1576 1.0683 1.0683 0.9269 0.9269 0.8011 0.8011 1.0436 0.8486
0.8486 0.3604 0.3604 0.7159 0.7159 0.7331 0.7331 0.6336 0.5884 0.5884
0.0037 0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.69619118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10913349
PAW double counting = 18906.39833048 -18761.92541404
entropy T*S EENTRO = 0.04779382
eigenvalues EBANDS = -2133.62859792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51194377 eV
energy without entropy = -383.55973759 energy(sigma->0) = -383.52787504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2026323E-04 (-0.2818323E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1469661 magnetization
Broyden mixing:
rms(total) = 0.82337E-02 rms(broyden)= 0.82324E-02
rms(prec ) = 0.88329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
7.8566 4.3468 3.2532 3.2532 2.5446 2.5446 1.4312 1.4312 1.4974 1.4974
1.1600 1.1600 1.0653 1.0653 0.9303 0.9303 1.0600 0.8044 0.8044 0.8480
0.8480 0.7095 0.7095 0.7360 0.7360 0.3604 0.3604 0.6268 0.5808 0.5808
0.0280 0.0887 0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.69730328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10916682
PAW double counting = 18906.43066372 -18761.95775595
entropy T*S EENTRO = 0.04777368
eigenvalues EBANDS = -2133.62751060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51196403 eV
energy without entropy = -383.55973771 energy(sigma->0) = -383.52788859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4289122E-04 (-0.4687899E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1469755 magnetization
Broyden mixing:
rms(total) = 0.78940E-02 rms(broyden)= 0.78939E-02
rms(prec ) = 0.84704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
7.8601 4.3517 3.2770 3.2770 2.5461 2.5461 1.4025 1.4025 1.4958 1.4958
1.1615 1.1615 1.0655 1.0655 0.9289 0.9289 1.0641 0.8030 0.8030 0.8487
0.8487 0.7027 0.7027 0.7365 0.7365 0.6268 0.5830 0.5830 0.3604 0.3604
0.0445 0.2407 0.2407 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.70010165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10909152
PAW double counting = 18906.14584713 -18761.67291095
entropy T*S EENTRO = 0.04759234
eigenvalues EBANDS = -2133.62452689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51200692 eV
energy without entropy = -383.55959927 energy(sigma->0) = -383.52787104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1683901E-04 (-0.2019427E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1469795 magnetization
Broyden mixing:
rms(total) = 0.84049E-02 rms(broyden)= 0.84048E-02
rms(prec ) = 0.89997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
7.8941 4.4273 2.8907 2.8907 2.5750 2.5750 1.6366 1.6366 1.1219 1.4852
1.4852 0.9689 0.9689 1.0726 1.0726 1.1235 1.1235 1.1104 0.8032 0.8032
0.8485 0.8485 0.3604 0.3604 0.6804 0.6804 0.6927 0.6927 0.6290 0.6015
0.6015 0.5465 0.5465 0.0463 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.69816750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10911168
PAW double counting = 18906.00678945 -18761.53382898
entropy T*S EENTRO = 0.04773315
eigenvalues EBANDS = -2133.62662947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51199009 eV
energy without entropy = -383.55972324 energy(sigma->0) = -383.52790114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3170120E-03 (-0.4466642E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1470010 magnetization
Broyden mixing:
rms(total) = 0.53102E-02 rms(broyden)= 0.53002E-02
rms(prec ) = 0.56529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
8.0663 4.6388 3.1054 2.0378 2.0378 2.5628 2.5628 1.9464 1.9464 1.5243
1.5243 1.2868 1.0411 1.0411 1.0705 1.0705 1.0101 1.0101 0.9037 0.9037
0.7906 0.7906 0.6506 0.6506 0.3604 0.3604 0.7198 0.7198 0.6856 0.6856
0.6337 0.5803 0.5803 0.5348 0.0463 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.75134957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10943242
PAW double counting = 18906.92857742 -18762.45591988
entropy T*S EENTRO = 0.04607409
eigenvalues EBANDS = -2133.57212315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51230710 eV
energy without entropy = -383.55838119 energy(sigma->0) = -383.52766513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.4013401E-03 (-0.2990518E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1469596 magnetization
Broyden mixing:
rms(total) = 0.30266E-02 rms(broyden)= 0.29879E-02
rms(prec ) = 0.30864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
8.1109 4.6669 3.3453 2.5614 2.5614 1.9934 1.9934 1.9324 1.9324 1.4422
1.4422 1.3449 1.1052 1.1052 1.0446 1.0446 1.0084 1.0084 0.8861 0.8861
0.7998 0.7998 0.6864 0.6864 0.0463 0.7561 0.7561 0.3604 0.3604 0.6109
0.6109 0.6303 0.6011 0.6011 0.5311 0.5311 0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.84570219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11034924
PAW double counting = 18908.08618161 -18763.61419407
entropy T*S EENTRO = 0.04347906
eigenvalues EBANDS = -2133.47582367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51270844 eV
energy without entropy = -383.55618749 energy(sigma->0) = -383.52720146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1395786E-03 (-0.2519463E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1469923 magnetization
Broyden mixing:
rms(total) = 0.21366E-02 rms(broyden)= 0.21259E-02
rms(prec ) = 0.22486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
8.1312 4.6949 3.4903 2.5637 2.5637 1.9672 1.9672 1.8878 1.8878 1.4099
1.4099 1.1626 1.1626 1.3489 1.0410 1.0410 1.0090 1.0090 0.8153 0.8153
0.7248 0.7248 0.8238 0.8238 0.0463 0.7394 0.7394 0.3604 0.3604 0.6264
0.6264 0.5933 0.5933 0.5542 0.5542 0.5404 0.5404 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.85839321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11023834
PAW double counting = 18907.79524779 -18763.32332178
entropy T*S EENTRO = 0.04268771
eigenvalues EBANDS = -2133.46230844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51284802 eV
energy without entropy = -383.55553573 energy(sigma->0) = -383.52707725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4184958E-04 (-0.4344584E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1469984 magnetization
Broyden mixing:
rms(total) = 0.18760E-02 rms(broyden)= 0.18725E-02
rms(prec ) = 0.19946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
8.1438 4.7226 3.6183 2.5600 2.5600 1.9417 1.9417 1.8205 1.8205 1.2316
1.2316 1.4592 1.3160 1.3160 1.0365 1.0365 1.0320 1.0320 0.7863 0.7863
0.7395 0.7395 0.8269 0.8269 0.0463 0.5813 0.5813 0.7237 0.7237 0.3604
0.3604 0.5945 0.5945 0.6198 0.6198 0.5542 0.5542 0.4868 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.86518487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11020353
PAW double counting = 18907.63850264 -18763.16654472
entropy T*S EENTRO = 0.04225352
eigenvalues EBANDS = -2133.45512155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51288987 eV
energy without entropy = -383.55514339 energy(sigma->0) = -383.52697437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4471446E-04 (-0.1289603E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1470090 magnetization
Broyden mixing:
rms(total) = 0.21065E-02 rms(broyden)= 0.21052E-02
rms(prec ) = 0.22142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
8.1761 4.7591 3.7138 2.5697 2.5697 1.9275 1.9275 1.8796 1.8796 1.0654
1.0654 1.3796 1.3796 1.3842 1.0478 1.0478 1.0530 1.0530 1.0401 1.0401
0.7711 0.7711 0.8647 0.8647 0.6564 0.6564 0.0463 0.7149 0.7149 0.3604
0.3604 0.5970 0.5970 0.6414 0.6414 0.5770 0.5770 0.5182 0.5182 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.86799809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11002274
PAW double counting = 18907.28206682 -18762.81004754
entropy T*S EENTRO = 0.04185773
eigenvalues EBANDS = -2133.45183782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51293458 eV
energy without entropy = -383.55479231 energy(sigma->0) = -383.52688716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3520431E-04 (-0.1440698E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1470146 magnetization
Broyden mixing:
rms(total) = 0.18689E-02 rms(broyden)= 0.18685E-02
rms(prec ) = 0.19901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
8.2365 4.7871 3.9545 2.3672 2.3672 2.5770 2.5770 1.8361 1.8361 1.4999
1.4999 1.5306 1.5306 1.2961 1.0150 1.0150 1.0731 1.0731 1.0387 1.0387
0.8667 0.8667 0.7552 0.7552 0.0463 0.6263 0.6263 0.6241 0.6241 0.7349
0.7349 0.3604 0.3604 0.6463 0.6463 0.5736 0.5736 0.6157 0.5305 0.5305
0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.87686840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11007566
PAW double counting = 18907.50207235 -18763.02998401
entropy T*S EENTRO = 0.04169983
eigenvalues EBANDS = -2133.44296679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51296978 eV
energy without entropy = -383.55466962 energy(sigma->0) = -383.52686973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2000554E-03 (-0.9141521E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1470128 magnetization
Broyden mixing:
rms(total) = 0.31274E-02 rms(broyden)= 0.31233E-02
rms(prec ) = 0.32426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
8.3706 4.8407 4.1153 2.7220 2.7220 2.7540 1.8004 1.8004 2.4234 1.5987
1.5987 1.6789 1.4846 1.0267 1.0267 1.0867 1.0867 1.1345 1.1345 1.0276
0.0463 0.7959 0.7959 0.6574 0.6574 0.8676 0.8676 0.6163 0.6163 0.3604
0.3604 0.8104 0.7262 0.7262 0.6003 0.6003 0.6574 0.5621 0.5621 0.5704
0.5051 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.94059824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11105981
PAW double counting = 18908.61727743 -18764.14524759
entropy T*S EENTRO = 0.04043860
eigenvalues EBANDS = -2133.37910143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51316984 eV
energy without entropy = -383.55360844 energy(sigma->0) = -383.52664937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1780925E-03 (-0.2675425E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1470455 magnetization
Broyden mixing:
rms(total) = 0.43446E-02 rms(broyden)= 0.43421E-02
rms(prec ) = 0.45302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
8.3827 4.8622 4.1071 2.6737 2.6737 2.7700 1.8024 1.8024 2.4158 1.5953
1.5953 1.6834 1.5463 1.0232 1.0232 1.1518 1.1518 1.0833 1.0833 0.1143
0.0463 0.9525 0.7906 0.7906 0.6594 0.6594 0.8601 0.8601 0.8369 0.6179
0.6179 0.7397 0.7397 0.3604 0.3604 0.6551 0.6053 0.6053 0.5710 0.5710
0.5690 0.5043 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.98061654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11151031
PAW double counting = 18908.89002379 -18764.41797699
entropy T*S EENTRO = 0.03938396
eigenvalues EBANDS = -2133.33867405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51334793 eV
energy without entropy = -383.55273190 energy(sigma->0) = -383.52647592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1026981E-04 (-0.9351727E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1470095 magnetization
Broyden mixing:
rms(total) = 0.36415E-02 rms(broyden)= 0.36411E-02
rms(prec ) = 0.38305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
8.3730 4.8491 4.1118 2.7255 2.7255 2.7415 1.8013 1.8013 2.4214 1.5942
1.5942 1.6320 1.6320 1.0236 1.0236 1.0854 1.0854 1.1514 1.1514 0.2164
0.0463 0.7950 0.7950 0.6582 0.6582 0.9356 0.8531 0.8531 0.8417 0.6224
0.6224 0.7401 0.7401 0.3604 0.3604 0.6549 0.6048 0.6048 0.5656 0.5656
0.5702 0.5100 0.1455 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.97667828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11146313
PAW double counting = 18908.85402080 -18764.38195984
entropy T*S EENTRO = 0.03949016
eigenvalues EBANDS = -2133.34269575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51335820 eV
energy without entropy = -383.55284836 energy(sigma->0) = -383.52652159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7943954E-05 (-0.2298405E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1470095 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13784.94129598
-Hartree energ DENC = -20141.97833513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11148582
PAW double counting = 18908.95035519 -18764.47829242
entropy T*S EENTRO = 0.03945630
eigenvalues EBANDS = -2133.34103749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51336615 eV
energy without entropy = -383.55282245 energy(sigma->0) = -383.52651825
--------------------------------------------------------------------------------------------------------
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 -57.5659 2 -57.4002 3 -57.9608 4 -57.6730 5 -57.5906
6 -58.0355 7 -93.0467 8 -93.5048 9 -93.0243 10 -92.7450
11 -92.7327 12 -93.2103 13 -93.5914 14 -93.1645 15 -92.8164
16 -92.8952 17 -79.3556 18 -79.6827 19 -80.4279 20 -80.2366
21 -79.5164 22 -79.8362 23 -80.5045 24 -80.3146 25 -71.9256
26 -72.1746 27 -72.2124 28 -71.9565 29 -72.4235 30 -72.2591
31 -41.6896 32 -41.5985 33 -43.4033 34 -41.1976 35 -41.1563
36 -41.2580 37 -41.7617 38 -41.7932 39 -41.7274 40 -44.7333
41 -44.6189 42 -39.7438 43 -39.7068 44 -39.6552 45 -39.7305
46 -39.6778 47 -39.7769 48 -42.8942 49 -42.8680 50 -42.8304
51 -42.9935 52 -41.7818 53 -41.6953 54 -43.5712 55 -41.3911
56 -41.3184 57 -41.4599 58 -41.8262 59 -41.8682 60 -41.8031
61 -44.8306 62 -44.7896 63 -39.9258 64 -39.8873 65 -39.8588
66 -39.8165 67 -39.7920 68 -39.8831 69 -43.1048 70 -43.1457
71 -43.0168 72 -42.9725
E-fermi : -5.1406 XC(G=0): -1.0522 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0810 2.00000
2 -24.9906 2.00000
3 -24.5352 2.00000
4 -24.4298 2.00000
5 -24.1737 2.00000
6 -24.0333 2.00000
7 -23.6644 2.00000
8 -23.5058 2.00000
9 -20.6252 2.00000
10 -20.4620 2.00000
11 -20.3804 2.00000
12 -20.2748 2.00000
13 -19.5819 2.00000
14 -19.4899 2.00000
15 -17.3037 2.00000
16 -17.2172 2.00000
17 -16.8088 2.00000
18 -16.6909 2.00000
19 -16.4096 2.00000
20 -16.2626 2.00000
21 -13.7339 2.00000
22 -13.5713 2.00000
23 -13.3938 2.00000
24 -13.2117 2.00000
25 -12.8123 2.00000
26 -12.7635 2.00000
27 -12.5740 2.00000
28 -12.4870 2.00000
29 -12.2899 2.00000
30 -12.1173 2.00000
31 -11.7404 2.00000
32 -11.6040 2.00000
33 -11.5165 2.00000
34 -11.4013 2.00000
35 -11.3069 2.00000
36 -11.2547 2.00000
37 -10.6040 2.00000
38 -10.4890 2.00000
39 -10.2690 2.00000
40 -10.1636 2.00000
41 -10.0135 2.00000
42 -9.9205 2.00000
43 -9.8534 2.00000
44 -9.7787 2.00000
45 -9.6689 2.00000
46 -9.6429 2.00000
47 -9.5453 2.00000
48 -9.4846 2.00000
49 -9.4455 2.00000
50 -9.3609 2.00000
51 -9.2932 2.00000
52 -9.1984 2.00000
53 -9.1364 2.00000
54 -9.1075 2.00000
55 -9.0589 2.00000
56 -8.9243 2.00000
57 -8.8128 2.00000
58 -8.7077 2.00000
59 -8.6675 2.00000
60 -8.6084 2.00000
61 -8.4746 2.00000
62 -8.4336 2.00000
63 -8.2625 2.00000
64 -8.1624 2.00000
65 -8.1155 2.00000
66 -8.0516 2.00000
67 -7.9522 2.00000
68 -7.8997 2.00000
69 -7.8515 2.00000
70 -7.7986 2.00000
71 -7.5791 2.00000
72 -7.4691 2.00000
73 -7.4353 2.00000
74 -7.3346 2.00000
75 -7.2222 2.00000
76 -7.1080 2.00000
77 -7.0364 2.00000
78 -7.0176 2.00000
79 -6.8927 2.00000
80 -6.8228 2.00000
81 -6.7885 2.00000
82 -6.7205 2.00000
83 -6.7149 2.00000
84 -6.5475 2.00000
85 -6.1230 2.00000
86 -6.0743 2.00000
87 -5.9347 2.00000
88 -5.8635 2.00000
89 -5.5808 2.00792
90 -5.3502 2.05884
91 -5.3134 2.00939
92 -5.2818 1.92384
93 -0.8427 -0.00000
94 -0.7638 -0.00000
95 -0.4085 -0.00000
96 -0.3305 -0.00000
97 -0.2001 -0.00000
98 -0.1189 -0.00000
99 -0.0634 -0.00000
100 -0.0344 -0.00000
101 0.1563 -0.00000
102 0.2262 0.00000
103 0.2786 0.00000
104 0.3499 0.00000
105 0.3768 0.00000
106 0.3886 0.00000
107 0.4919 0.00000
108 0.5059 0.00000
109 0.5481 0.00000
110 0.5998 0.00000
111 0.6363 0.00000
112 0.6453 0.00000
113 0.6569 0.00000
114 0.6957 0.00000
115 0.7359 0.00000
116 0.7490 0.00000
117 0.8035 0.00000
118 0.8085 0.00000
119 0.8177 0.00000
120 0.8345 0.00000
121 0.8989 0.00000
122 0.9047 0.00000
123 0.9157 0.00000
124 1.0327 0.00000
125 1.0392 0.00000
126 1.0542 0.00000
127 1.0775 0.00000
128 1.1036 0.00000
129 1.1219 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.010
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.259 -3.077 0.105 0.203 -0.041 0.016 0.032 -0.007
-3.077 1.332 -0.079 -0.160 0.039 -0.009 -0.018 0.004
0.105 -0.079 1.591 0.000 -0.006 0.137 -0.003 0.005
0.203 -0.160 0.000 1.587 0.000 -0.003 0.131 -0.002
-0.041 0.039 -0.006 0.000 1.601 0.005 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -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 5050.44108 3574.84712 5159.64040 601.95443 -444.59117 1356.52577
Hartree 7053.85725 5701.54486 7386.43704 501.00186 -373.78704 1316.31635
E(xc) -723.80083 -723.97497 -723.81977 0.28044 -0.29635 -0.11193
Local -14097.44483-11264.65855-14512.47745 -1095.04004 796.76810 -2675.23250
n-local -65.34597 -63.22118 -64.53980 0.14063 -0.27926 -1.57902
augment 11.02477 10.18902 10.05343 -0.33097 1.47279 0.00128
Kinetic 2746.95595 2741.06951 2720.79297 -7.91573 20.84139 4.42119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5498531 -11.4414524 -11.1504352 0.0906190 0.1284700 0.3411436
in kB -2.0561014 -2.0368040 -1.9849972 0.0161320 0.0228702 0.0607303
external PRESSURE = -2.0259675 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
-----------------------------------------------------------------------------------------------
0.916E+02 -.317E+02 -.106E+03 -.904E+02 0.303E+02 0.103E+03 -.121E+01 0.141E+01 0.327E+01 0.289E-02 -.529E-03 0.134E-02
0.527E+02 0.182E+03 0.257E+02 -.524E+02 -.179E+03 -.254E+02 -.331E+00 -.304E+01 -.307E+00 0.281E-02 0.575E-03 0.140E-02
0.150E+03 0.112E+03 0.244E+02 -.148E+03 -.109E+03 -.242E+02 -.174E+01 -.254E+01 -.266E+00 0.159E-02 -.255E-03 0.321E-03
-.122E+03 -.288E+02 -.105E+03 0.119E+03 0.290E+02 0.102E+03 0.277E+01 -.191E+00 0.256E+01 -.725E-03 0.267E-02 -.213E-02
0.870E+02 -.525E+02 -.861E+02 -.841E+02 0.519E+02 0.848E+02 -.284E+01 0.555E+00 0.123E+01 -.790E-02 0.326E-02 -.686E-02
0.575E+02 -.146E+03 -.605E+02 -.553E+02 0.144E+03 0.591E+02 -.216E+01 0.169E+01 0.140E+01 -.238E-02 0.729E-03 -.645E-03
0.779E+02 0.539E+02 -.249E+01 -.801E+02 -.557E+02 0.942E+00 0.232E+01 0.188E+01 0.156E+01 0.402E-02 -.153E-03 0.913E-03
0.112E+03 0.229E+02 -.206E+02 -.112E+03 -.257E+02 0.223E+02 0.212E+00 0.276E+01 -.167E+01 0.113E-02 0.806E-03 0.955E-03
-.310E+02 -.160E+03 0.258E+02 0.326E+02 0.162E+03 -.270E+02 -.166E+01 -.256E+01 0.119E+01 0.847E-02 -.593E-02 0.457E-02
-.605E+02 0.936E+02 0.732E+02 0.620E+02 -.947E+02 -.742E+02 -.149E+01 0.108E+01 0.936E+00 -.848E-02 0.280E-02 0.228E-02
0.880E+01 0.161E+03 -.742E+02 -.903E+01 -.163E+03 0.755E+02 0.193E+00 0.218E+01 -.130E+01 -.129E-02 0.898E-02 -.602E-03
-.231E+02 -.486E+02 -.483E+02 0.214E+02 0.513E+02 0.486E+02 0.166E+01 -.274E+01 -.288E+00 -.336E-02 0.319E-02 -.564E-02
-.349E+02 -.863E+02 -.555E+02 0.329E+02 0.859E+02 0.581E+02 0.200E+01 0.346E+00 -.256E+01 -.698E-03 0.255E-02 -.764E-03
-.201E+03 0.101E+03 0.492E+02 0.203E+03 -.103E+03 -.508E+02 -.205E+01 0.223E+01 0.156E+01 -.246E-02 -.202E-02 -.202E-01
0.592E+02 0.947E+02 0.859E+02 -.610E+02 -.952E+02 -.877E+02 0.194E+01 0.394E+00 0.165E+01 -.142E-02 -.402E-03 -.690E-02
0.822E+02 0.108E+03 -.973E+02 -.837E+02 -.109E+03 0.990E+02 0.139E+01 0.221E+00 -.186E+01 -.213E-01 -.449E-02 -.362E-01
-.923E+02 -.587E+02 0.262E+03 0.128E+03 0.543E+02 -.273E+03 -.356E+02 0.441E+01 0.112E+02 0.413E-02 -.109E-02 0.190E-02
0.638E+02 -.544E+02 -.991E+02 -.704E+02 0.512E+02 0.116E+03 0.660E+01 0.323E+01 -.170E+02 0.106E-01 -.125E-02 0.574E-02
0.589E+02 -.111E+03 0.243E+03 -.253E+02 0.101E+03 -.242E+03 -.337E+02 0.939E+01 -.102E+01 0.231E-02 -.523E-03 -.155E-03
0.226E+03 -.229E+03 -.561E+02 -.211E+03 0.263E+03 0.491E+02 -.160E+02 -.336E+02 0.708E+01 0.175E-02 0.143E-02 0.522E-03
-.188E+02 0.259E+02 0.287E+03 0.331E+01 -.548E+02 -.305E+03 0.155E+02 0.289E+02 0.183E+02 -.530E-02 -.896E-04 -.408E-02
-.196E+03 0.447E+02 -.856E+02 0.201E+03 -.427E+02 0.100E+03 -.593E+01 -.201E+01 -.147E+02 -.346E-02 0.713E-02 -.181E-01
-.852E+02 -.111E+03 0.249E+03 0.761E+02 0.770E+02 -.255E+03 0.901E+01 0.335E+02 0.562E+01 -.120E-02 0.571E-03 -.149E-02
-.301E+03 -.174E+03 -.276E+02 0.327E+03 0.161E+03 0.312E+01 -.261E+02 0.126E+02 0.244E+02 0.555E-03 0.233E-03 -.200E-02
-.180E+02 0.454E+02 -.766E+01 0.180E+02 -.468E+02 0.828E+01 -.234E-01 0.136E+01 -.634E+00 0.333E-02 0.151E-02 0.394E-02
0.903E+02 0.417E+02 -.200E+03 -.889E+02 -.572E+02 0.204E+03 -.125E+01 0.155E+02 -.345E+01 0.787E-03 -.104E-02 -.268E-02
-.134E+02 -.119E+03 0.599E+02 0.124E+00 0.119E+03 -.647E+02 0.134E+02 0.192E+00 0.433E+01 -.126E-01 -.385E-02 -.245E-02
-.294E+02 0.122E+03 0.940E+00 0.284E+02 -.123E+03 -.782E+00 0.102E+01 0.575E+00 -.532E-03 -.906E-02 -.715E-02 -.407E-01
-.589E+02 0.765E+02 -.209E+03 0.455E+02 -.818E+02 0.215E+03 0.135E+02 0.545E+01 -.611E+01 0.564E-02 0.677E-02 -.333E-01
-.677E+02 0.179E+03 0.977E+02 0.541E+02 -.179E+03 -.103E+03 0.135E+02 0.625E+00 0.542E+01 -.429E-02 0.682E-02 0.601E-03
0.427E+02 0.270E+02 -.722E+02 -.443E+02 -.296E+02 0.764E+02 0.165E+01 0.264E+01 -.424E+01 0.810E-03 -.971E-04 0.337E-03
0.730E+01 -.740E+02 -.421E+02 -.616E+01 0.789E+02 0.439E+02 -.113E+01 -.487E+01 -.174E+01 0.792E-03 -.208E-03 0.315E-03
0.437E+02 -.489E+02 0.760E+02 -.498E+02 0.525E+02 -.799E+02 0.607E+01 -.359E+01 0.382E+01 0.122E-02 -.517E-03 0.530E-03
0.255E+02 0.629E+02 -.497E+02 -.262E+02 -.652E+02 0.545E+02 0.737E+00 0.229E+01 -.481E+01 0.897E-03 0.373E-03 0.426E-03
-.374E+02 0.601E+02 0.333E+02 0.421E+02 -.620E+02 -.353E+02 -.465E+01 0.192E+01 0.196E+01 0.701E-03 0.448E-03 0.575E-03
0.484E+02 0.580E+02 0.409E+02 -.523E+02 -.597E+02 -.442E+02 0.386E+01 0.169E+01 0.328E+01 0.723E-03 0.203E-03 0.320E-03
0.708E+02 0.138E+02 0.469E+02 -.746E+02 -.132E+02 -.506E+02 0.386E+01 -.598E+00 0.368E+01 0.841E-03 -.349E-04 0.417E-03
0.558E+02 0.401E+02 -.476E+02 -.581E+02 -.418E+02 0.520E+02 0.230E+01 0.175E+01 -.450E+01 0.693E-03 0.194E-03 -.261E-03
0.240E+01 0.680E+02 0.275E+02 0.807E+00 -.719E+02 -.292E+02 -.320E+01 0.398E+01 0.175E+01 0.326E-03 0.341E-03 0.238E-03
0.633E+02 -.614E+02 0.920E+02 -.678E+02 0.654E+02 -.975E+02 0.456E+01 -.410E+01 0.554E+01 0.467E-03 -.173E-03 0.858E-04
0.112E+03 0.122E+01 -.434E+02 -.119E+03 -.307E+01 0.464E+02 0.725E+01 0.193E+01 -.315E+01 0.196E-02 0.486E-03 -.553E-03
-.141E+02 -.347E+02 0.479E+02 0.151E+02 0.356E+02 -.508E+02 -.104E+01 -.889E+00 0.286E+01 0.915E-03 -.106E-02 0.150E-02
0.678E+01 -.624E+02 -.270E+02 -.689E+01 0.649E+02 0.289E+02 0.956E-01 -.244E+01 -.190E+01 0.909E-03 -.192E-02 0.127E-03
-.166E+02 0.413E+02 -.829E+01 0.181E+02 -.434E+02 0.987E+01 -.146E+01 0.217E+01 -.157E+01 -.277E-02 0.185E-02 -.123E-02
-.876E+01 0.223E+02 0.552E+02 0.887E+01 -.231E+02 -.582E+02 -.959E-01 0.722E+00 0.300E+01 -.113E-02 0.102E-02 0.239E-02
0.244E+02 0.595E+02 -.112E+01 -.263E+02 -.616E+02 -.149E+00 0.193E+01 0.204E+01 0.127E+01 0.108E-02 0.220E-02 0.773E-03
-.186E+02 0.434E+02 -.308E+02 0.211E+02 -.449E+02 0.320E+02 -.247E+01 0.147E+01 -.123E+01 -.214E-02 0.219E-02 -.167E-02
0.852E+02 -.185E+02 -.251E+02 -.921E+02 0.207E+02 0.238E+02 0.679E+01 -.220E+01 0.120E+01 0.423E-02 -.126E-02 -.185E-04
-.187E+02 -.442E+02 -.776E+02 0.219E+02 0.484E+02 0.822E+02 -.326E+01 -.428E+01 -.466E+01 -.184E-02 -.245E-02 -.374E-02
-.442E+02 -.386E+02 0.672E+02 0.487E+02 0.407E+02 -.719E+02 -.463E+01 -.215E+01 0.490E+01 -.271E-02 -.138E-02 0.909E-03
-.565E+01 -.544E+02 -.597E+02 0.688E+01 0.578E+02 0.664E+02 -.119E+01 -.332E+01 -.642E+01 -.236E-02 -.166E-02 -.177E-02
-.199E+02 -.102E+02 -.854E+02 0.194E+02 0.103E+02 0.907E+02 0.495E+00 -.109E+00 -.524E+01 -.172E-03 0.123E-02 -.460E-03
-.926E+02 0.160E+02 -.725E+01 0.975E+02 -.178E+02 0.636E+01 -.489E+01 0.178E+01 0.903E+00 0.106E-03 0.722E-03 -.707E-03
-.352E+02 -.621E+02 0.745E+02 0.382E+02 0.690E+02 -.775E+02 -.303E+01 -.687E+01 0.297E+01 -.428E-03 0.808E-03 -.883E-03
0.166E+02 -.389E+01 -.799E+02 -.167E+02 0.296E+01 0.852E+02 0.944E-01 0.934E+00 -.529E+01 -.224E-02 0.194E-02 -.984E-03
0.461E+02 0.258E+02 0.717E+01 -.493E+02 -.295E+02 -.949E+01 0.324E+01 0.367E+01 0.231E+01 -.341E-02 -.211E-03 -.281E-02
0.425E+02 -.631E+02 -.864E+01 -.447E+02 0.679E+02 0.780E+01 0.218E+01 -.479E+01 0.841E+00 -.228E-02 0.121E-02 -.140E-02
0.119E+02 -.814E+02 0.139E+02 -.120E+02 0.864E+02 -.160E+02 0.184E+00 -.495E+01 0.210E+01 -.518E-03 -.974E-04 -.973E-04
0.435E+01 -.348E+02 -.733E+02 -.406E+01 0.353E+02 0.787E+02 -.293E+00 -.541E+00 -.531E+01 -.570E-03 0.254E-03 -.242E-03
0.627E+02 -.137E+02 -.729E+00 -.675E+02 0.114E+02 -.319E+00 0.477E+01 0.231E+01 0.103E+01 -.753E-03 0.147E-03 -.258E-03
-.334E+02 -.887E+02 0.868E+02 0.353E+02 0.951E+02 -.919E+02 -.189E+01 -.633E+01 0.506E+01 -.165E-03 0.466E-03 -.554E-03
-.365E+02 -.886E+02 -.733E+02 0.368E+02 0.947E+02 0.793E+02 -.349E+00 -.594E+01 -.592E+01 -.657E-04 -.402E-03 -.712E-03
-.454E+02 0.149E+02 0.509E+02 0.461E+02 -.150E+02 -.538E+02 -.722E+00 0.163E+00 0.299E+01 -.125E-02 -.124E-02 -.148E-02
-.700E+02 0.257E+02 -.192E+02 0.725E+02 -.266E+02 0.209E+02 -.243E+01 0.867E+00 -.170E+01 0.146E-02 0.111E-04 -.544E-02
0.384E+02 0.421E+02 -.537E+00 -.411E+02 -.434E+02 0.154E+01 0.264E+01 0.133E+01 -.982E+00 0.966E-05 0.126E-03 -.235E-02
0.799E+01 0.306E+00 0.514E+02 -.852E+01 0.149E+01 -.538E+02 0.530E+00 -.178E+01 0.249E+01 -.287E-03 -.669E-03 0.154E-03
0.397E+02 -.301E+01 -.262E+02 -.421E+02 0.496E+01 0.264E+02 0.235E+01 -.196E+01 -.198E+00 -.663E-02 0.166E-02 -.586E-02
0.188E+02 0.565E+02 -.243E+02 -.199E+02 -.594E+02 0.247E+02 0.106E+01 0.288E+01 -.363E+00 -.425E-02 -.373E-02 -.568E-02
-.269E+02 -.581E+02 -.536E+02 0.281E+02 0.648E+02 0.551E+02 -.130E+01 -.684E+01 -.153E+01 0.177E-03 0.603E-02 -.765E-03
-.752E+02 0.562E+02 -.447E+02 0.810E+02 -.603E+02 0.462E+02 -.574E+01 0.408E+01 -.149E+01 0.440E-02 -.356E-02 -.867E-03
-.689E+02 0.117E+02 0.656E+02 0.742E+02 -.102E+02 -.706E+02 -.515E+01 -.149E+01 0.492E+01 0.174E-02 0.144E-02 -.221E-02
-.333E+02 0.836E+02 -.319E+02 0.351E+02 -.890E+02 0.360E+02 -.184E+01 0.547E+01 -.417E+01 0.236E-03 -.202E-02 0.123E-02
-----------------------------------------------------------------------------------------------
0.412E+02 -.600E+02 -.327E+02 -.163E-12 -.497E-12 0.171E-12 -.411E+02 0.599E+02 0.329E+02 -.472E-01 0.239E-01 -.193E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08572 10.58339 4.57412 -0.022111 -0.004039 -0.019693
7.62630 7.96609 3.85607 -0.007208 -0.025221 -0.003781
3.72192 9.16234 3.10575 -0.015968 0.001545 -0.004015
19.73234 12.75059 7.60747 0.021926 0.033732 0.002971
16.83013 11.57538 7.63535 0.034494 -0.004488 -0.002567
18.22798 15.48597 7.59034 0.011344 0.000449 -0.002995
7.69452 9.82859 3.94761 0.057548 0.010298 0.011919
4.67817 10.75069 3.36678 0.040940 -0.047462 0.045377
10.44367 10.82689 5.09574 -0.001245 -0.056611 0.039466
13.12062 9.53401 5.11648 0.006985 0.024879 0.019341
10.87405 8.48415 6.96324 -0.038483 0.028069 -0.011642
18.55007 11.46262 6.90312 -0.032773 0.005417 -0.036469
19.66416 14.48261 6.92510 -0.072944 -0.054009 -0.026030
19.46229 8.41319 6.84769 -0.060408 -0.020231 -0.053369
17.50282 6.39157 5.77863 0.113985 -0.081238 -0.103694
17.35530 7.27962 8.70285 -0.176666 -0.043846 -0.230727
8.06373 10.46743 2.46745 -0.021629 0.020316 -0.004937
8.90570 10.23455 4.99914 -0.021239 0.006304 -0.006577
5.40046 11.26380 1.94651 -0.030594 0.067006 -0.073260
3.62731 11.97004 3.79842 -0.280083 -0.031555 0.094533
18.47780 11.61894 5.25650 -0.023443 -0.027482 0.043463
19.15758 9.97317 7.27095 -0.011064 -0.011391 0.023358
19.57548 14.24560 5.26832 -0.045449 -0.003669 0.043488
21.07716 15.33236 7.16263 0.034668 -0.097872 -0.076675
11.49038 9.57717 5.73182 -0.036818 -0.001021 -0.006853
9.98522 9.22940 8.24175 0.135396 0.022657 0.066653
13.79496 11.12117 5.21624 0.125234 -0.034186 -0.404547
18.09600 7.37072 7.10815 0.046336 0.061107 0.116815
18.39996 7.66629 10.01177 0.135441 0.180764 0.102034
18.54447 5.13302 5.20933 -0.153158 -0.061827 0.188824
5.73155 10.02331 5.45619 0.009841 -0.017475 0.013926
6.32108 11.60261 4.92773 0.016390 0.016187 -0.003269
7.30602 10.90125 2.02096 0.017366 -0.033081 0.003726
7.46756 7.50604 4.84290 0.000187 0.010783 0.002421
8.57611 7.58053 3.45559 0.003409 -0.008578 -0.000953
6.82251 7.62897 3.18399 -0.005123 -0.008213 -0.001695
2.92936 9.29616 2.35328 -0.007941 -0.007115 0.001235
3.24929 8.81580 4.03858 0.002279 0.001305 -0.005631
4.38308 8.35679 2.75245 0.004645 0.003799 0.003381
4.84361 11.73977 1.30781 0.043711 -0.040501 0.051352
2.76631 11.70896 4.17303 0.227322 0.079715 -0.102766
10.94402 11.23634 3.75606 0.019558 0.007538 -0.032506
10.39192 12.00037 6.01386 -0.008770 0.015853 0.011445
13.83102 8.47180 5.89465 0.004968 -0.000884 0.008722
13.17504 9.19312 3.66483 0.012035 0.002637 -0.033078
9.93423 7.50297 6.34826 0.003605 -0.005503 0.003153
12.05691 7.79744 7.54983 0.013175 -0.007160 0.018909
9.03771 9.55008 8.06669 -0.095077 0.020215 -0.020770
10.45404 9.85401 8.89779 -0.033428 -0.058864 -0.057971
14.47369 11.42578 4.51397 -0.149533 -0.080570 0.160353
13.97018 11.57170 6.10474 0.038585 0.090847 0.229623
19.62040 12.78287 8.70502 0.006485 0.008178 -0.003705
20.75484 12.38130 7.40875 -0.007131 -0.020301 0.016197
18.85115 12.45952 4.92060 0.023886 0.033730 -0.010596
16.82237 11.38868 8.71967 0.024826 0.002289 0.005513
16.17326 10.82869 7.16311 0.016371 -0.005695 -0.012565
16.38966 12.56895 7.45960 0.003408 0.009705 -0.004671
18.20151 16.49741 7.15746 -0.002140 0.006224 -0.018649
18.30349 15.59308 8.68411 -0.002968 0.005864 0.012866
17.26159 15.00496 7.37784 0.010654 -0.010592 -0.021080
19.79565 14.99895 4.69870 0.010967 0.019153 -0.024648
21.08877 16.01052 7.85096 -0.000505 0.096461 0.104757
19.80779 8.31189 5.39669 0.009608 0.013493 0.005799
20.63385 7.99424 7.66943 0.000137 0.005965 0.020786
16.24787 5.76082 6.27314 -0.030617 -0.006324 0.022442
17.26145 7.24840 4.58293 -0.000552 0.016370 0.028415
16.21980 8.24588 8.80201 0.020582 -0.014260 0.019701
16.86151 5.88090 8.87139 0.024276 0.015002 0.028835
18.59613 8.64592 10.21882 -0.033754 -0.109570 0.000839
19.21776 7.09544 10.21046 0.022435 -0.027483 0.014829
19.27119 5.34467 4.53546 0.105527 0.030530 -0.093309
18.81881 4.35784 5.81249 -0.031713 0.093928 -0.071775
-----------------------------------------------------------------------------------
total drift: 0.033020 -0.026836 -0.019874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5133661464 eV
energy without entropy= -383.5528224501 energy(sigma->0) = -383.52651825
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.491 0.013 2.176
5 0.672 1.503 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.673 0.960 0.319 1.951
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.665 0.957 0.333 1.955
13 0.672 0.958 0.318 1.948
14 0.673 0.965 0.274 1.912
15 0.678 0.980 0.236 1.894
16 0.680 0.981 0.237 1.897
17 1.244 2.949 0.010 4.203
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.941 0.010 4.196
21 1.244 2.949 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.011 4.202
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.963 2.236 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.964 2.235 0.014 3.213
30 0.963 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 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 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 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 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
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 0.161 0.004 0.000 0.165
71 0.162 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 746.663
User time (sec): 656.088
System time (sec): 90.575
Elapsed time (sec): 749.350
Maximum memory used (kb): 1342056.
Average memory used (kb): N/A
Minor page faults: 453197
Major page faults: 0
Voluntary context switches: 15171