./iterations/neb0_image05_iter6_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:59:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.366 0.566 0.412- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.361 0.454 0.558- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.458 0.496 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.342 0.539 0.523- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.427 0.576 0.408- 20 1.67 19 1.69 1 1.87 3 1.87
9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.396 0.517- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.582 0.564 0.388- 22 1.63 21 1.67 5 1.87 4 1.88
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.644 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.356 0.596 0.599- 33 0.98 7 1.66
18 0.287 0.537 0.516- 9 1.63 7 1.66
19 0.440 0.612 0.507- 40 0.97 8 1.69
20 0.440 0.628 0.325- 41 0.98 8 1.67
21 0.532 0.601 0.383- 54 0.98 12 1.67
22 0.583 0.500 0.321- 12 1.63 14 1.64
23 0.565 0.730 0.375- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76
26 0.212 0.418 0.406- 49 1.02 48 1.02 11 1.72
27 0.144 0.495 0.719- 51 1.02 50 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76
29 0.685 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.614 0.395- 1 1.10
33 0.385 0.614 0.590- 17 0.98
34 0.353 0.415 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.494 0.506 0.390- 3 1.09
38 0.449 0.472 0.330- 3 1.10
39 0.452 0.461 0.448- 3 1.10
40 0.471 0.626 0.513- 19 0.97
41 0.472 0.630 0.313- 20 0.98
42 0.235 0.586 0.638- 9 1.50
43 0.208 0.570 0.486- 9 1.49
44 0.188 0.382 0.713- 10 1.49
45 0.226 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.351 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.544 0.734- 27 1.02
51 0.116 0.481 0.686- 27 1.02
52 0.659 0.609 0.369- 4 1.10
53 0.624 0.628 0.277- 4 1.10
54 0.534 0.649 0.378- 21 0.98
55 0.625 0.506 0.505- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.702 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.438 0.219- 14 1.49
64 0.606 0.456 0.170- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.509 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.265 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.688 0.385 0.198- 29 1.02
71 0.499 0.285 0.186- 30 1.02
72 0.539 0.227 0.194- 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)
0.365673620 0.565841950 0.412484220
0.361313540 0.453968800 0.557867040
0.458469290 0.496037170 0.393428820
0.625162950 0.626859680 0.350493840
0.593094010 0.532393190 0.502813140
0.637657600 0.732376480 0.504201950
0.342425070 0.539209280 0.523202040
0.427497720 0.576439160 0.408027140
0.237003740 0.541894300 0.557412800
0.194838590 0.455554330 0.699006250
0.217869490 0.396152610 0.516552330
0.582335500 0.564268050 0.387934480
0.619533290 0.715331620 0.387019110
0.576394920 0.439435160 0.247822720
0.545341520 0.305174370 0.314551100
0.643540570 0.336035410 0.316113970
0.355525180 0.595909840 0.599177820
0.287329760 0.537360740 0.516218990
0.440186660 0.611762160 0.507032870
0.440149790 0.628330750 0.324868840
0.532190440 0.600599680 0.382509950
0.582834670 0.499911990 0.320834000
0.564630100 0.730145880 0.375467490
0.647337640 0.764638170 0.317192520
0.217294090 0.463801790 0.591620340
0.211783340 0.417505730 0.406203380
0.144399210 0.494569600 0.719172480
0.588879440 0.361352580 0.290847590
0.684563660 0.382163120 0.265055180
0.521325280 0.261909260 0.227438770
0.355665110 0.530084990 0.360177730
0.350040370 0.614175550 0.395472690
0.385393700 0.614337020 0.589548100
0.352602010 0.415384770 0.508534860
0.345600220 0.440163200 0.621582970
0.397656420 0.452754270 0.567829190
0.494279980 0.505873490 0.390275020
0.448898950 0.472054290 0.330380970
0.452315760 0.460731230 0.447964810
0.470992240 0.626081670 0.513160450
0.472126320 0.630366390 0.313475610
0.235258500 0.586134630 0.637700710
0.208120530 0.570071830 0.485798030
0.188129060 0.382464500 0.713333910
0.226373920 0.484733160 0.765086380
0.261149280 0.359624230 0.522368830
0.180276720 0.351455660 0.543138110
0.238786930 0.431990450 0.370052680
0.183762750 0.440718750 0.383922390
0.143633030 0.544164890 0.734220990
0.116372370 0.480836260 0.685653720
0.658545600 0.608514740 0.369284660
0.624410480 0.627640140 0.276853460
0.534386260 0.649480040 0.377709640
0.625217870 0.505832170 0.505485490
0.567004670 0.496846260 0.523138310
0.594026280 0.572901040 0.552423220
0.632399580 0.785157210 0.522390960
0.673250090 0.720987490 0.513591610
0.618681340 0.701832860 0.551981920
0.554218090 0.776022890 0.372602170
0.665183500 0.800388590 0.342266250
0.528782410 0.437549500 0.219165620
0.605644610 0.455535570 0.170407000
0.565265940 0.254354180 0.375573090
0.508536580 0.343063880 0.357649230
0.652766110 0.342103950 0.413661650
0.647259430 0.264604790 0.288064410
0.697762660 0.423024960 0.295328960
0.687522030 0.385191780 0.197659590
0.499216880 0.285267660 0.186499940
0.538827060 0.226502440 0.193565130
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)
0.36567362 0.56584195 0.41248422
0.36131354 0.45396880 0.55786704
0.45846929 0.49603717 0.39342882
0.62516295 0.62685968 0.35049384
0.59309401 0.53239319 0.50281314
0.63765760 0.73237648 0.50420195
0.34242507 0.53920928 0.52320204
0.42749772 0.57643916 0.40802714
0.23700374 0.54189430 0.55741280
0.19483859 0.45555433 0.69900625
0.21786949 0.39615261 0.51655233
0.58233550 0.56426805 0.38793448
0.61953329 0.71533162 0.38701911
0.57639492 0.43943516 0.24782272
0.54534152 0.30517437 0.31455110
0.64354057 0.33603541 0.31611397
0.35552518 0.59590984 0.59917782
0.28732976 0.53736074 0.51621899
0.44018666 0.61176216 0.50703287
0.44014979 0.62833075 0.32486884
0.53219044 0.60059968 0.38250995
0.58283467 0.49991199 0.32083400
0.56463010 0.73014588 0.37546749
0.64733764 0.76463817 0.31719252
0.21729409 0.46380179 0.59162034
0.21178334 0.41750573 0.40620338
0.14439921 0.49456960 0.71917248
0.58887944 0.36135258 0.29084759
0.68456366 0.38216312 0.26505518
0.52132528 0.26190926 0.22743877
0.35566511 0.53008499 0.36017773
0.35004037 0.61417555 0.39547269
0.38539370 0.61433702 0.58954810
0.35260201 0.41538477 0.50853486
0.34560022 0.44016320 0.62158297
0.39765642 0.45275427 0.56782919
0.49427998 0.50587349 0.39027502
0.44889895 0.47205429 0.33038097
0.45231576 0.46073123 0.44796481
0.47099224 0.62608167 0.51316045
0.47212632 0.63036639 0.31347561
0.23525850 0.58613463 0.63770071
0.20812053 0.57007183 0.48579803
0.18812906 0.38246450 0.71333391
0.22637392 0.48473316 0.76508638
0.26114928 0.35962423 0.52236883
0.18027672 0.35145566 0.54313811
0.23878693 0.43199045 0.37005268
0.18376275 0.44071875 0.38392239
0.14363303 0.54416489 0.73422099
0.11637237 0.48083626 0.68565372
0.65854560 0.60851474 0.36928466
0.62441048 0.62764014 0.27685346
0.53438626 0.64948004 0.37770964
0.62521787 0.50583217 0.50548549
0.56700467 0.49684626 0.52313831
0.59402628 0.57290104 0.55242322
0.63239958 0.78515721 0.52239096
0.67325009 0.72098749 0.51359161
0.61868134 0.70183286 0.55198192
0.55421809 0.77602289 0.37260217
0.66518350 0.80038859 0.34226625
0.52878241 0.43754950 0.21916562
0.60564461 0.45553557 0.17040700
0.56526594 0.25435418 0.37557309
0.50853658 0.34306388 0.35764923
0.65276611 0.34210395 0.41366165
0.64725943 0.26460479 0.28806441
0.69776266 0.42302496 0.29532896
0.68752203 0.38519178 0.19765959
0.49921688 0.28526766 0.18649994
0.53882706 0.22650244 0.19356513
position of ions in cartesian coordinates (Angst):
10.97020860 11.31683900 6.18726330
10.83940620 9.07937600 8.36800560
13.75407870 9.92074340 5.90143230
18.75488850 12.53719360 5.25740760
17.79282030 10.64786380 7.54219710
19.12972800 14.64752960 7.56302925
10.27275210 10.78418560 7.84803060
12.82493160 11.52878320 6.12040710
7.11011220 10.83788600 8.36119200
5.84515770 9.11108660 10.48509375
6.53608470 7.92305220 7.74828495
17.47006500 11.28536100 5.81901720
18.58599870 14.30663240 5.80528665
17.29184760 8.78870320 3.71734080
16.36024560 6.10348740 4.71826650
19.30621710 6.72070820 4.74170955
10.66575540 11.91819680 8.98766730
8.61989280 10.74721480 7.74328485
13.20559980 12.23524320 7.60549305
13.20449370 12.56661500 4.87303260
15.96571320 12.01199360 5.73764925
17.48504010 9.99823980 4.81251000
16.93890300 14.60291760 5.63201235
19.42012920 15.29276340 4.75788780
6.51882270 9.27603580 8.87430510
6.35350020 8.35011460 6.09305070
4.33197630 9.89139200 10.78758720
17.66638320 7.22705160 4.36271385
20.53690980 7.64326240 3.97582770
15.63975840 5.23818520 3.41158155
10.66995330 10.60169980 5.40266595
10.50121110 12.28351100 5.93209035
11.56181100 12.28674040 8.84322150
10.57806030 8.30769540 7.62802290
10.36800660 8.80326400 9.32374455
11.92969260 9.05508540 8.51743785
14.82839940 10.11746980 5.85412530
13.46696850 9.44108580 4.95571455
13.56947280 9.21462460 6.71947215
14.12976720 12.52163340 7.69740675
14.16378960 12.60732780 4.70213415
7.05775500 11.72269260 9.56551065
6.24361590 11.40143660 7.28697045
5.64387180 7.64929000 10.70000865
6.79121760 9.69466320 11.47629570
7.83447840 7.19248460 7.83553245
5.40830160 7.02911320 8.14707165
7.16360790 8.63980900 5.55079020
5.51288250 8.81437500 5.75883585
4.30899090 10.88329780 11.01331485
3.49117110 9.61672520 10.28480580
19.75636800 12.17029480 5.53926990
18.73231440 12.55280280 4.15280190
16.03158780 12.98960080 5.66564460
18.75653610 10.11664340 7.58228235
17.01014010 9.93692520 7.84707465
17.82078840 11.45802080 8.28634830
18.97198740 15.70314420 7.83586440
20.19750270 14.41974980 7.70387415
18.56044020 14.03665720 8.27972880
16.62654270 15.52045780 5.58903255
19.95550500 16.00777180 5.13399375
15.86347230 8.75099000 3.28748430
18.16933830 9.11071140 2.55610500
16.95797820 5.08708360 5.63359635
15.25609740 6.86127760 5.36473845
19.58298330 6.84207900 6.20492475
19.41778290 5.29209580 4.32096615
20.93287980 8.46049920 4.42993440
20.62566090 7.70383560 2.96489385
14.97650640 5.70535320 2.79749910
16.16481180 4.53004880 2.90347695
--------------------------------------------------------------------------------------------------------
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 1508464. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2390
Maximum index for augmentation-charges 4252 (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 : 322
total energy-change (2. order) : 0.1512269E+04 (-0.4353774E+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 = 16146.24705149
-Hartree energ DENC = -21663.12112303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13502773
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03920392
eigenvalues EBANDS = -1040.88132655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.26878575 eV
energy without entropy = 1512.22958183 energy(sigma->0) = 1512.25571778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259404E+04 (-0.1181872E+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 = 16146.24705149
-Hartree energ DENC = -21663.12112303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13502773
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03593697
eigenvalues EBANDS = -2300.28195072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.86489462 eV
energy without entropy = 252.82895766 energy(sigma->0) = 252.85291563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6076873E+03 (-0.6038701E+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 = 16146.24705149
-Hartree energ DENC = -21663.12112303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13502773
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02612594
eigenvalues EBANDS = -2907.95943153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.82239722 eV
energy without entropy = -354.84852316 energy(sigma->0) = -354.83110586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7820098E+02 (-0.7787016E+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 = 16146.24705149
-Hartree energ DENC = -21663.12112303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13502773
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03335584
eigenvalues EBANDS = -2986.16763937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02337516 eV
energy without entropy = -433.05673100 energy(sigma->0) = -433.03449378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1859066E+01 (-0.1855571E+01)
number of electron 183.9999991 magnetization
augmentation part 8.2854683 magnetization
Broyden mixing:
rms(total) = 0.42584E+01 rms(broyden)= 0.42559E+01
rms(prec ) = 0.44179E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -21663.12112303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13502773
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03369671
eigenvalues EBANDS = -2988.02704626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88244118 eV
energy without entropy = -434.91613789 energy(sigma->0) = -434.89367341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4581140E+02 (-0.1484145E+02)
number of electron 183.9999987 magnetization
augmentation part 6.4070308 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20785E+01
rms(prec ) = 0.21170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22087.91603724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38515274
PAW double counting = 10124.59985584 -9979.09937807
entropy T*S EENTRO = 0.04175167
eigenvalues EBANDS = -2537.57113897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07103695 eV
energy without entropy = -389.11278862 energy(sigma->0) = -389.08495417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3475258E+01 (-0.1251646E+01)
number of electron 183.9999986 magnetization
augmentation part 6.1091836 magnetization
Broyden mixing:
rms(total) = 0.10355E+01 rms(broyden)= 0.10353E+01
rms(prec ) = 0.10602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
1.2920 1.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22228.46294629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.60359428
PAW double counting = 15046.12306732 -14901.36291443
entropy T*S EENTRO = 0.04458554
eigenvalues EBANDS = -2401.02992220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59577869 eV
energy without entropy = -385.64036422 energy(sigma->0) = -385.61064053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427842E+01 (-0.1863047E+00)
number of electron 183.9999986 magnetization
augmentation part 6.2073623 magnetization
Broyden mixing:
rms(total) = 0.41929E+00 rms(broyden)= 0.41924E+00
rms(prec ) = 0.43796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.3094 1.0823 1.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22299.98170176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54579076
PAW double counting = 17252.96614983 -17108.42236354
entropy T*S EENTRO = 0.04660669
eigenvalues EBANDS = -2331.81117559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16793652 eV
energy without entropy = -384.21454321 energy(sigma->0) = -384.18347208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5284694E+00 (-0.1071106E+00)
number of electron 183.9999986 magnetization
augmentation part 6.1748954 magnetization
Broyden mixing:
rms(total) = 0.12337E+00 rms(broyden)= 0.12316E+00
rms(prec ) = 0.14398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
2.3175 1.0545 1.0545 0.8072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22385.02013782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85496769
PAW double counting = 18957.00203920 -18812.77495515
entropy T*S EENTRO = 0.03739414
eigenvalues EBANDS = -2250.22753229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63946714 eV
energy without entropy = -383.67686128 energy(sigma->0) = -383.65193185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5635306E-01 (-0.3327277E-01)
number of electron 183.9999986 magnetization
augmentation part 6.1698033 magnetization
Broyden mixing:
rms(total) = 0.10674E+00 rms(broyden)= 0.10652E+00
rms(prec ) = 0.12351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
2.3041 1.1345 0.8734 0.8734 0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22398.35064551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18553510
PAW double counting = 18994.71343583 -18850.45329178
entropy T*S EENTRO = 0.04041116
eigenvalues EBANDS = -2237.20731596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58311408 eV
energy without entropy = -383.62352524 energy(sigma->0) = -383.59658447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1885419E-01 (-0.2502735E-01)
number of electron 183.9999986 magnetization
augmentation part 6.1651921 magnetization
Broyden mixing:
rms(total) = 0.85787E-01 rms(broyden)= 0.85420E-01
rms(prec ) = 0.10126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
2.2266 1.5789 1.0553 1.0553 0.4721 0.4721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22405.92699829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32650546
PAW double counting = 18994.69328633 -18850.40516402
entropy T*S EENTRO = 0.04474841
eigenvalues EBANDS = -2229.78539486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56425989 eV
energy without entropy = -383.60900830 energy(sigma->0) = -383.57917603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3020135E-01 (-0.4646618E-02)
number of electron 183.9999986 magnetization
augmentation part 6.1645147 magnetization
Broyden mixing:
rms(total) = 0.43040E-01 rms(broyden)= 0.42948E-01
rms(prec ) = 0.58910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
2.2884 2.2884 1.1181 1.1181 0.9440 0.4767 0.4767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22419.80136536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56511871
PAW double counting = 18985.00730302 -18840.66678082
entropy T*S EENTRO = 0.04161932
eigenvalues EBANDS = -2216.16871049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53405854 eV
energy without entropy = -383.57567786 energy(sigma->0) = -383.54793164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2070493E-01 (-0.2839029E-02)
number of electron 183.9999986 magnetization
augmentation part 6.1645908 magnetization
Broyden mixing:
rms(total) = 0.30144E-01 rms(broyden)= 0.30090E-01
rms(prec ) = 0.42052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
2.6383 2.6383 1.1001 1.1001 1.0713 0.6509 0.4983 0.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22443.08491101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96343090
PAW double counting = 18974.38175600 -18829.97766828
entropy T*S EENTRO = 0.03979071
eigenvalues EBANDS = -2193.32450900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51335361 eV
energy without entropy = -383.55314432 energy(sigma->0) = -383.52661718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2870397E-02 (-0.1640534E-02)
number of electron 183.9999986 magnetization
augmentation part 6.1616497 magnetization
Broyden mixing:
rms(total) = 0.34071E-01 rms(broyden)= 0.33932E-01
rms(prec ) = 0.41241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.8773 2.6153 1.0762 1.0762 1.0529 0.7313 0.7313 0.4928 0.4928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22457.28420148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18421947
PAW double counting = 18961.98031276 -18817.55203507
entropy T*S EENTRO = 0.04246808
eigenvalues EBANDS = -2179.37000406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048321 eV
energy without entropy = -383.55295129 energy(sigma->0) = -383.52463924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3951189E-02 (-0.2631724E-02)
number of electron 183.9999986 magnetization
augmentation part 6.1594214 magnetization
Broyden mixing:
rms(total) = 0.25357E-01 rms(broyden)= 0.25161E-01
rms(prec ) = 0.31406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
3.4183 2.5014 1.1458 1.1458 1.1284 0.8713 0.8713 0.4837 0.4837 0.6011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22464.17922777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25956948
PAW double counting = 18947.45588199 -18803.02172323
entropy T*S EENTRO = 0.03977806
eigenvalues EBANDS = -2172.55747001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51443440 eV
energy without entropy = -383.55421246 energy(sigma->0) = -383.52769375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7516432E-02 (-0.6597176E-03)
number of electron 183.9999986 magnetization
augmentation part 6.1592088 magnetization
Broyden mixing:
rms(total) = 0.10539E-01 rms(broyden)= 0.10489E-01
rms(prec ) = 0.15445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
3.7791 2.4791 1.8623 1.1295 1.1295 0.9983 0.8502 0.8502 0.4837 0.4837
0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22472.99581754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33819644
PAW double counting = 18931.16411300 -18786.71914206
entropy T*S EENTRO = 0.04089846
eigenvalues EBANDS = -2163.83895620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52195083 eV
energy without entropy = -383.56284929 energy(sigma->0) = -383.53558365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1316971E-01 (-0.3431762E-03)
number of electron 183.9999986 magnetization
augmentation part 6.1584073 magnetization
Broyden mixing:
rms(total) = 0.78896E-02 rms(broyden)= 0.78697E-02
rms(prec ) = 0.10700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
4.5277 2.4532 2.4532 1.1485 1.0439 1.0439 0.9018 0.9018 0.4839 0.4839
0.6477 0.6477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22480.68255242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38924410
PAW double counting = 18922.41563739 -18777.97186477
entropy T*S EENTRO = 0.04145423
eigenvalues EBANDS = -2156.21579616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53512055 eV
energy without entropy = -383.57657477 energy(sigma->0) = -383.54893862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7953417E-02 (-0.2064465E-03)
number of electron 183.9999986 magnetization
augmentation part 6.1584688 magnetization
Broyden mixing:
rms(total) = 0.53993E-02 rms(broyden)= 0.53921E-02
rms(prec ) = 0.71315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
5.2176 2.5292 2.5292 1.2491 1.0728 1.0728 0.9325 0.9325 0.4841 0.4841
0.7725 0.7725 0.6505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22485.05306706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40543153
PAW double counting = 18917.34679155 -18772.90186129
entropy T*S EENTRO = 0.04188797
eigenvalues EBANDS = -2151.87101375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54307396 eV
energy without entropy = -383.58496193 energy(sigma->0) = -383.55703662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7704387E-02 (-0.7521938E-04)
number of electron 183.9999986 magnetization
augmentation part 6.1587003 magnetization
Broyden mixing:
rms(total) = 0.57324E-02 rms(broyden)= 0.57150E-02
rms(prec ) = 0.68525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
6.0027 2.9144 2.5115 1.4298 1.2281 1.2281 0.8979 0.8979 0.9784 0.9784
0.4838 0.4838 0.6516 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22487.43739659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40293536
PAW double counting = 18919.48888005 -18775.04190566
entropy T*S EENTRO = 0.04295960
eigenvalues EBANDS = -2149.49500819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55077835 eV
energy without entropy = -383.59373795 energy(sigma->0) = -383.56509822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7220537E-02 (-0.5755107E-04)
number of electron 183.9999986 magnetization
augmentation part 6.1584419 magnetization
Broyden mixing:
rms(total) = 0.26713E-02 rms(broyden)= 0.26507E-02
rms(prec ) = 0.33921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
6.8600 3.1921 2.3398 2.1379 1.2272 1.2272 0.9860 0.9751 0.9751 0.8723
0.8723 0.4838 0.4838 0.6587 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22489.01695926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39823506
PAW double counting = 18926.13722302 -18781.68992273
entropy T*S EENTRO = 0.04320353
eigenvalues EBANDS = -2147.91853559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55799889 eV
energy without entropy = -383.60120242 energy(sigma->0) = -383.57240006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3972261E-02 (-0.3642531E-04)
number of electron 183.9999986 magnetization
augmentation part 6.1584506 magnetization
Broyden mixing:
rms(total) = 0.18888E-02 rms(broyden)= 0.18805E-02
rms(prec ) = 0.23827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
7.1389 3.2890 2.1904 2.1904 1.3513 1.3513 1.0838 1.0838 0.8499 0.8499
0.4838 0.4838 0.8843 0.8843 0.6693 0.6693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22489.70167285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39091013
PAW double counting = 18927.85501785 -18783.40615813
entropy T*S EENTRO = 0.04407036
eigenvalues EBANDS = -2147.23289558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56197115 eV
energy without entropy = -383.60604150 energy(sigma->0) = -383.57666127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1974551E-02 (-0.1363530E-04)
number of electron 183.9999986 magnetization
augmentation part 6.1583050 magnetization
Broyden mixing:
rms(total) = 0.14204E-02 rms(broyden)= 0.14176E-02
rms(prec ) = 0.18715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6488
7.4588 3.7535 2.3532 2.3532 1.8590 1.2543 1.0696 1.0696 1.0051 1.0051
0.8587 0.8587 0.4838 0.4838 0.8371 0.6633 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22489.98838091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38870150
PAW double counting = 18927.54823916 -18783.09924379
entropy T*S EENTRO = 0.04455351
eigenvalues EBANDS = -2146.94657225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56394570 eV
energy without entropy = -383.60849921 energy(sigma->0) = -383.57879687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1684904E-02 (-0.1142030E-04)
number of electron 183.9999986 magnetization
augmentation part 6.1583068 magnetization
Broyden mixing:
rms(total) = 0.13083E-02 rms(broyden)= 0.13031E-02
rms(prec ) = 0.17234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
7.7032 4.0431 2.4525 2.4525 1.9884 1.1229 1.1229 1.0829 1.0266 1.0266
0.8506 0.8506 0.4838 0.4838 0.6656 0.6656 0.6815 0.6815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22490.28898177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38651380
PAW double counting = 18928.42722066 -18783.97825971
entropy T*S EENTRO = 0.04541070
eigenvalues EBANDS = -2146.64629138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56563060 eV
energy without entropy = -383.61104130 energy(sigma->0) = -383.58076750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3213962E-03 (-0.8395281E-05)
number of electron 183.9999986 magnetization
augmentation part 6.1581869 magnetization
Broyden mixing:
rms(total) = 0.14906E-02 rms(broyden)= 0.14887E-02
rms(prec ) = 0.18784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
7.7016 4.0314 2.4445 2.4445 1.9982 1.1197 1.1197 1.0874 1.0267 1.0267
0.8496 0.8496 0.4838 0.4838 0.6652 0.6652 0.6830 0.6830 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22490.38410302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38646368
PAW double counting = 18928.63381950 -18784.18495485
entropy T*S EENTRO = 0.04576765
eigenvalues EBANDS = -2146.55170204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56595200 eV
energy without entropy = -383.61171965 energy(sigma->0) = -383.58120788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2255390E-04 (-0.6308673E-06)
number of electron 183.9999986 magnetization
augmentation part 6.1581610 magnetization
Broyden mixing:
rms(total) = 0.15737E-02 rms(broyden)= 0.15736E-02
rms(prec ) = 0.19477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
7.6966 4.0375 2.4427 2.4427 1.9843 1.1256 1.1256 1.0310 1.0310 1.0608
0.8508 0.8508 0.4838 0.4838 0.6632 0.6632 0.6464 0.6464 0.1991 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22490.37534972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38647752
PAW double counting = 18928.67274719 -18784.22389794
entropy T*S EENTRO = 0.04572899
eigenvalues EBANDS = -2146.56039257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56592945 eV
energy without entropy = -383.61165844 energy(sigma->0) = -383.58117244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1166338E-05 (-0.6985597E-07)
number of electron 183.9999986 magnetization
augmentation part 6.1581610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16146.24705149
-Hartree energ DENC = -22490.37847019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38649319
PAW double counting = 18928.65561982 -18784.20678751
entropy T*S EENTRO = 0.04574765
eigenvalues EBANDS = -2146.55728832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56592828 eV
energy without entropy = -383.61167593 energy(sigma->0) = -383.58117749
--------------------------------------------------------------------------------------------------------
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 -57.1662 2 -57.2072 3 -57.1957 4 -58.0166 5 -57.9147
6 -58.3322 7 -92.8501 8 -92.8923 9 -93.1130 10 -92.9432
11 -92.9169 12 -93.6507 13 -93.9158 14 -93.4246 15 -93.0165
16 -93.1695 17 -79.1424 18 -79.6652 19 -79.8473 20 -79.4694
21 -80.1749 22 -80.1779 23 -80.8774 24 -80.5895 25 -72.1064
26 -72.3127 27 -72.4728 28 -72.1883 29 -72.6944 30 -72.3418
31 -41.2727 32 -41.1909 33 -43.2432 34 -41.0320 35 -40.9975
36 -41.0508 37 -41.0689 38 -41.0754 39 -41.0887 40 -44.1840
41 -43.7564 42 -39.8813 43 -39.7961 44 -39.9605 45 -39.9513
46 -39.8795 47 -39.9334 48 -43.0109 49 -43.0387 50 -43.1444
51 -43.1670 52 -42.1185 53 -42.0454 54 -44.1531 55 -41.7095
56 -41.6555 57 -41.7546 58 -42.1436 59 -42.1160 60 -42.0954
61 -45.1698 62 -45.0074 63 -40.1686 64 -40.1496 65 -40.0982
66 -40.0664 67 -40.1034 68 -40.1034 69 -43.4337 70 -43.3900
71 -43.0644 72 -43.0808
E-fermi : -5.3179 XC(G=0): -1.0634 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3974 2.00000
2 -24.8784 2.00000
3 -24.6909 2.00000
4 -24.3444 2.00000
5 -24.1125 2.00000
6 -23.9285 2.00000
7 -23.7424 2.00000
8 -23.3902 2.00000
9 -20.8564 2.00000
10 -20.6360 2.00000
11 -20.5052 2.00000
12 -20.4559 2.00000
13 -19.8236 2.00000
14 -19.6609 2.00000
15 -17.6304 2.00000
16 -17.1545 2.00000
17 -16.7556 2.00000
18 -16.7211 2.00000
19 -16.2481 2.00000
20 -15.9268 2.00000
21 -14.1930 2.00000
22 -13.7831 2.00000
23 -13.4761 2.00000
24 -13.0405 2.00000
25 -12.9517 2.00000
26 -12.8826 2.00000
27 -12.7237 2.00000
28 -12.6247 2.00000
29 -12.2027 2.00000
30 -12.1434 2.00000
31 -11.8298 2.00000
32 -11.6843 2.00000
33 -11.5803 2.00000
34 -11.4967 2.00000
35 -11.4465 2.00000
36 -11.4313 2.00000
37 -10.9460 2.00000
38 -10.5876 2.00000
39 -10.4610 2.00000
40 -10.4141 2.00000
41 -10.2157 2.00000
42 -10.0955 2.00000
43 -9.8750 2.00000
44 -9.7909 2.00000
45 -9.7482 2.00000
46 -9.7226 2.00000
47 -9.6525 2.00000
48 -9.5624 2.00000
49 -9.5123 2.00000
50 -9.4852 2.00000
51 -9.3129 2.00000
52 -9.2121 2.00000
53 -9.1672 2.00000
54 -9.0915 2.00000
55 -8.9700 2.00000
56 -8.9025 2.00000
57 -8.8494 2.00000
58 -8.7853 2.00000
59 -8.6744 2.00000
60 -8.5418 2.00000
61 -8.5257 2.00000
62 -8.5029 2.00000
63 -8.4176 2.00000
64 -8.3040 2.00000
65 -8.2489 2.00000
66 -8.1838 2.00000
67 -8.0289 2.00000
68 -7.8454 2.00000
69 -7.8320 2.00000
70 -7.7134 2.00000
71 -7.5981 2.00000
72 -7.5125 2.00000
73 -7.4457 2.00000
74 -7.4085 2.00000
75 -7.2995 2.00000
76 -7.2493 2.00000
77 -7.2320 2.00000
78 -7.2064 2.00000
79 -7.0546 2.00000
80 -6.8991 2.00000
81 -6.7396 2.00000
82 -6.5567 2.00000
83 -6.4786 2.00000
84 -6.4353 2.00000
85 -6.2768 2.00000
86 -6.2122 2.00000
87 -6.1654 2.00000
88 -5.8127 2.00260
89 -5.6871 2.02546
90 -5.5204 2.05275
91 -5.5046 2.03361
92 -5.4487 1.88558
93 -1.0886 -0.00000
94 -0.6158 -0.00000
95 -0.4356 -0.00000
96 -0.3587 -0.00000
97 -0.3196 -0.00000
98 -0.2034 -0.00000
99 -0.1130 -0.00000
100 0.1093 0.00000
101 0.1220 0.00000
102 0.1445 0.00000
103 0.1908 0.00000
104 0.2771 0.00000
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114 0.6318 0.00000
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124 0.9530 0.00000
125 0.9830 0.00000
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127 1.0193 0.00000
128 1.0576 0.00000
129 1.0652 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
10.154 13.502 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.502 17.953 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.295 -0.002 0.001 8.404 0.004 -0.002
-0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.395 0.004
-0.001 -0.002 0.001 -0.002 -4.288 -0.002 0.004 8.392
-0.002 -0.003 8.404 0.004 -0.002 -18.579 -0.008 0.004
0.009 0.012 0.004 8.395 0.004 -0.008 -18.562 -0.007
0.005 0.006 -0.002 0.004 8.392 0.004 -0.007 -18.557
total augmentation occupancy for first ion, spin component: 1
7.244 -3.067 0.055 -0.173 -0.114 0.008 -0.027 -0.018
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0.055 -0.040 1.591 -0.002 0.001 0.139 0.005 -0.003
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-0.114 0.085 0.001 -0.008 1.594 -0.003 0.003 0.125
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-0.018 0.010 -0.003 0.003 0.125 -0.000 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 4716.26487 5579.56473 5850.40510 1738.24904 967.60406 -2188.12136
Hartree 6457.00493 7657.00865 8377.04189 1471.30125 796.14784 -2006.40677
E(xc) -723.10943 -723.92251 -725.13964 0.72439 0.39706 -0.18636
Local -13107.52445-15213.52166-16263.54778 -3183.06216 -1736.67450 4199.35199
n-local -65.51411 -62.91948 -66.61222 0.56083 0.54450 0.47992
augment 8.20042 9.74659 13.52986 -1.40765 -1.08861 -0.16597
Kinetic 2691.50898 2730.64025 2789.96131 -25.36325 -26.81453 -4.91228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4060381 -10.6406894 -11.5987292 1.0024467 0.1158383 0.0391702
in kB -1.8524798 -1.8942524 -2.0648023 0.1784553 0.0206215 0.0069731
external PRESSURE = -1.9371782 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.102E+03 -.625E+02 0.574E+01 -.178E-12 -.568E-13 -.384E-12 0.102E+03 0.628E+02 -.564E+01 -.680E-01 -.211E+00 -.121E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.97021 11.31684 6.18726 0.037407 -0.010166 0.020476
10.83941 9.07938 8.36801 -0.009330 0.007288 0.005091
13.75408 9.92074 5.90143 -0.143446 -0.045399 0.004237
18.75489 12.53719 5.25741 0.044187 0.017809 -0.002780
17.79282 10.64786 7.54220 0.010731 -0.002001 0.017473
19.12973 14.64753 7.56303 -0.000353 -0.000484 0.005806
10.27275 10.78419 7.84803 -0.021767 -0.012957 -0.048068
12.82493 11.52878 6.12041 -0.050222 0.005368 -0.013141
7.11011 10.83789 8.36119 -0.007910 0.050538 0.000088
5.84516 9.11109 10.48509 0.012588 -0.018101 0.023822
6.53608 7.92305 7.74828 0.002855 -0.026411 0.000675
17.47006 11.28536 5.81902 0.044313 0.037877 -0.000761
18.58600 14.30663 5.80529 -0.013952 -0.003917 -0.001650
17.29185 8.78870 3.71734 -0.008655 -0.017937 0.017417
16.36025 6.10349 4.71827 -0.103053 -0.122772 -0.151831
19.30622 6.72071 4.74171 -0.115348 -0.009911 0.035148
10.66576 11.91820 8.98767 0.008932 0.016347 0.024375
8.61989 10.74721 7.74328 0.070253 0.010687 -0.011136
13.20560 12.23524 7.60549 -0.014267 0.004017 -0.019835
13.20449 12.56662 4.87303 -0.073027 0.030396 0.041875
15.96571 12.01199 5.73765 0.177987 0.129649 0.012746
17.48504 9.99824 4.81251 0.001965 -0.017850 -0.034687
16.93890 14.60292 5.63201 0.013613 0.003879 0.008088
19.42013 15.29276 4.75789 -0.019894 -0.005275 -0.004826
6.51882 9.27604 8.87431 0.000582 0.000514 -0.008080
6.35350 8.35011 6.09305 0.014505 -0.002760 -0.008192
4.33198 9.89139 10.78759 0.010483 0.004749 0.002406
17.66638 7.22705 4.36271 0.114934 0.060429 0.011895
20.53691 7.64326 3.97583 0.037124 0.031677 -0.052069
15.63976 5.23819 3.41158 0.041555 0.051626 0.100499
10.66995 10.60170 5.40267 0.008207 -0.001083 0.000903
10.50121 12.28351 5.93209 0.014707 -0.000899 -0.002081
11.56181 12.28674 8.84322 -0.007879 -0.006425 -0.004026
10.57806 8.30770 7.62802 0.003478 -0.003338 0.001951
10.36801 8.80326 9.32374 -0.000630 -0.007460 -0.000561
11.92969 9.05509 8.51744 -0.011211 -0.005443 -0.001327
14.82840 10.11747 5.85413 -0.032118 -0.057334 0.006841
13.46697 9.44109 4.95571 -0.058753 -0.079080 -0.037195
13.56947 9.21462 6.71947 -0.080175 -0.096800 0.054824
14.12977 12.52163 7.69741 -0.002907 -0.061648 0.011705
14.16379 12.60733 4.70213 -0.092164 -0.156468 -0.057785
7.05776 11.72269 9.56551 -0.001454 -0.005354 -0.003894
6.24362 11.40144 7.28697 -0.011391 -0.002655 0.001265
5.64387 7.64929 10.70001 0.004696 0.007116 -0.002419
6.79122 9.69466 11.47630 0.003198 0.002377 -0.006799
7.83448 7.19248 7.83553 0.002211 0.000097 0.000432
5.40830 7.02911 8.14707 0.003496 0.013546 -0.004085
7.16361 8.63981 5.55079 -0.002795 0.000386 0.000519
5.51288 8.81438 5.75884 -0.009146 0.012212 -0.004204
4.30899 10.88330 11.01331 0.002280 0.001907 -0.000549
3.49117 9.61673 10.28481 -0.007295 -0.005139 -0.004786
19.75637 12.17029 5.53927 0.021471 0.006031 -0.006522
18.73231 12.55280 4.15280 -0.003995 -0.001393 -0.005379
16.03159 12.98960 5.66564 0.217550 0.210049 0.034405
18.75654 10.11664 7.58228 -0.006858 0.001880 0.012430
17.01014 9.93693 7.84707 -0.011896 0.008470 -0.006017
17.82079 11.45802 8.28635 -0.006691 0.007036 0.001847
18.97199 15.70314 7.83586 -0.000041 -0.004118 -0.001558
20.19750 14.41975 7.70387 0.000275 -0.003052 -0.000263
18.56044 14.03666 8.27973 -0.000175 -0.001018 -0.000299
16.62654 15.52046 5.58903 -0.007636 0.000411 -0.001523
19.95550 16.00777 5.13399 0.001280 0.005588 -0.001365
15.86347 8.75099 3.28748 -0.008404 0.004975 -0.006376
18.16934 9.11071 2.55610 0.005349 0.006735 0.000503
16.95798 5.08708 5.63360 0.009063 -0.000917 0.016459
15.25610 6.86128 5.36474 -0.022123 0.025288 0.022481
19.58298 6.84208 6.20492 0.004684 0.005952 -0.001865
19.41778 5.29210 4.32097 0.013220 0.001256 -0.004645
20.93288 8.46050 4.42993 0.011343 0.007037 0.006745
20.62566 7.70384 2.96489 -0.004928 -0.001961 0.013045
14.97651 5.70535 2.79750 0.006590 -0.007691 0.002412
16.16481 4.53005 2.90348 -0.005224 0.014022 0.001695
-----------------------------------------------------------------------------------
total drift: 0.004997 0.028484 -0.017137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5659282791 eV
energy without entropy= -383.6116759266 energy(sigma->0) = -383.58117749
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.493 0.013 2.177
2 0.672 1.504 0.017 2.194
3 0.673 1.512 0.017 2.202
4 0.671 1.495 0.013 2.179
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.957 0.332 1.955
8 0.673 0.956 0.312 1.941
9 0.673 0.966 0.276 1.916
10 0.679 0.982 0.236 1.896
11 0.680 0.981 0.236 1.897
12 0.665 0.958 0.335 1.958
13 0.672 0.958 0.317 1.947
14 0.672 0.965 0.277 1.913
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.896
17 1.244 2.948 0.011 4.203
18 1.233 2.979 0.004 4.216
19 1.244 2.944 0.010 4.198
20 1.247 2.939 0.011 4.197
21 1.245 2.951 0.010 4.206
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.976 2.188 0.006 3.170
26 0.961 2.240 0.014 3.215
27 0.965 2.231 0.014 3.210
28 0.974 2.197 0.006 3.177
29 0.960 2.244 0.014 3.217
30 0.962 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 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.161 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 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.79 3.03 91.92
total amount of memory used by VASP MPI-rank0 1508464. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 279.152
User time (sec): 274.857
System time (sec): 4.294
Elapsed time (sec): 279.247
Maximum memory used (kb): 2855864.
Average memory used (kb): N/A
Minor page faults: 227847
Major page faults: 0
Voluntary context switches: 3572