iterations/neb0_image02_iter41_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 06:43:37
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 0.206 0.537 0.303- 31 1.08 32 1.12 8 1.85 7 1.85
2 0.255 0.399 0.275- 36 1.10 35 1.11 34 1.13 7 1.85
3 0.124 0.456 0.215- 39 1.12 38 1.12 37 1.14 8 1.87
4 0.658 0.643 0.495- 52 1.09 53 1.15 13 1.84 12 1.86
5 0.566 0.579 0.548- 56 1.19 55 1.23 57 1.24 12 1.91
6 0.603 0.783 0.508- 60 1.10 59 1.13 58 1.13 13 1.93
7 0.258 0.491 0.278- 18 1.70 17 1.81 2 1.85 1 1.85
8 0.157 0.535 0.229- 19 1.64 20 1.69 1 1.85 3 1.87
9 0.356 0.549 0.354- 43 1.32 42 1.32 18 1.70 25 1.73
10 0.437 0.463 0.327- 45 1.35 44 1.40 27 1.69 25 1.79
11 0.375 0.429 0.478- 47 1.50 46 1.50 25 1.81 26 1.82
12 0.618 0.575 0.472- 22 1.69 21 1.84 4 1.86 5 1.91
13 0.649 0.728 0.454- 23 1.70 24 1.76 4 1.84 6 1.93
14 0.650 0.426 0.463- 64 1.52 22 1.64 63 1.66 28 1.71
15 0.591 0.321 0.379- 65 1.60 28 1.64 66 1.64 30 1.73 16 2.59
16 0.570 0.353 0.541- 28 1.67 67 1.69 15 2.59
17 0.266 0.493 0.159- 33 1.19 7 1.81
18 0.308 0.509 0.328- 9 1.70 7 1.70
19 0.175 0.552 0.128- 40 1.09 8 1.64
20 0.126 0.593 0.284- 41 1.03 8 1.69
21 0.591 0.590 0.363- 54 1.16 12 1.84
22 0.650 0.507 0.482- 14 1.64 12 1.69
23 0.647 0.712 0.343- 61 1.02 13 1.70
24 0.693 0.786 0.453- 62 0.93 13 1.76
25 0.392 0.489 0.395- 9 1.73 10 1.79 11 1.81
26 0.332 0.448 0.559- 48 1.00 49 1.18 11 1.82
27 0.460 0.540 0.330- 51 1.04 50 1.16 10 1.69
28 0.608 0.367 0.462- 15 1.64 16 1.67 14 1.71
29 0.633 0.391 0.649- 70 0.75 69 1.13
30 0.600 0.255 0.307- 71 1.02 72 1.28 15 1.73
31 0.196 0.507 0.359- 1 1.08
32 0.220 0.587 0.318- 1 1.12
33 0.254 0.544 0.128- 17 1.19
34 0.248 0.361 0.328- 2 1.13
35 0.285 0.371 0.253- 2 1.11
36 0.229 0.389 0.226- 2 1.10
37 0.101 0.472 0.159- 3 1.14
38 0.105 0.443 0.276- 3 1.12
39 0.146 0.414 0.192- 3 1.12
40 0.154 0.590 0.098- 19 1.09
41 0.095 0.576 0.299- 20 1.03
42 0.372 0.571 0.277- 9 1.32
43 0.351 0.599 0.410- 9 1.32
44 0.461 0.415 0.377- 10 1.40
45 0.439 0.443 0.241- 10 1.35
46 0.346 0.380 0.426- 11 1.50
47 0.414 0.386 0.505- 11 1.50
48 0.304 0.467 0.531- 26 1.00
49 0.341 0.499 0.594- 26 1.18
50 0.493 0.561 0.302- 27 1.16
51 0.455 0.580 0.373- 27 1.04
52 0.658 0.640 0.568- 4 1.09
53 0.696 0.641 0.477- 4 1.15
54 0.618 0.618 0.324- 21 1.16
55 0.552 0.586 0.624- 5 1.23
56 0.558 0.527 0.512- 5 1.19
57 0.543 0.619 0.505- 5 1.24
58 0.602 0.831 0.468- 6 1.13
59 0.604 0.792 0.582- 6 1.13
60 0.570 0.761 0.494- 6 1.10
61 0.659 0.748 0.300- 23 1.02
62 0.697 0.805 0.509- 24 0.93
63 0.657 0.419 0.354- 14 1.66
64 0.691 0.407 0.518- 14 1.52
65 0.541 0.310 0.414- 15 1.60
66 0.575 0.373 0.301- 15 1.64
67 0.532 0.393 0.604- 16 1.69
68 0.570 0.276 0.593-
69 0.607 0.429 0.671- 29 1.13
70 0.634 0.366 0.685- 29 0.75
71 0.629 0.265 0.277- 30 1.02
72 0.611 0.205 0.354- 30 1.28
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)
0.205804560 0.537254820 0.302841420
0.255209460 0.399059570 0.275221990
0.123863950 0.456008920 0.215101850
0.658382680 0.642813220 0.495132840
0.566427990 0.578902010 0.548025990
0.603261210 0.783049060 0.507603620
0.258010260 0.491366830 0.278417190
0.156523170 0.535156940 0.229088580
0.355864890 0.549147320 0.354446270
0.437309230 0.462819140 0.326563180
0.374607360 0.428536160 0.477789490
0.617518940 0.575058710 0.471883350
0.648756490 0.728191590 0.453693760
0.650043040 0.425607650 0.463295120
0.591404120 0.320691290 0.379248760
0.570046910 0.353448570 0.540619860
0.265776120 0.492977190 0.158592770
0.307592740 0.509370960 0.328024320
0.174930220 0.551551810 0.128165840
0.126195210 0.593161840 0.284310810
0.590796220 0.590348570 0.363351610
0.649943540 0.506553550 0.481990960
0.647450600 0.711723760 0.342559110
0.693294430 0.785685010 0.453415270
0.391714730 0.488764600 0.394752370
0.331698280 0.448201480 0.559080850
0.459568660 0.540382260 0.329821670
0.608338060 0.367352480 0.462397290
0.633149800 0.391451520 0.649375000
0.599599590 0.254752470 0.306726420
0.195900250 0.506961610 0.359228250
0.220468980 0.587496780 0.317753100
0.253857210 0.544463830 0.127584550
0.248012380 0.360644370 0.328470150
0.285381570 0.371393490 0.252884160
0.228981930 0.388789230 0.225997570
0.100589290 0.472196870 0.158744770
0.104602410 0.442584950 0.276438710
0.146010270 0.414485890 0.192334320
0.154351370 0.590317720 0.097732480
0.094929370 0.575664870 0.299109050
0.371583470 0.570780010 0.277447220
0.351320270 0.599475640 0.410442950
0.460702840 0.415032300 0.376553630
0.439380150 0.442725380 0.240942010
0.345920040 0.380498910 0.426266430
0.413669680 0.386438100 0.505446700
0.303907840 0.466705550 0.531425220
0.340739770 0.499488270 0.593846990
0.492978290 0.560896010 0.301778040
0.455493830 0.580424160 0.372849920
0.657611130 0.640033040 0.567644550
0.695636550 0.641287180 0.477291040
0.618469950 0.617795810 0.323939310
0.552108830 0.586286240 0.623927940
0.558188110 0.527356130 0.512471450
0.542963850 0.618820860 0.505088920
0.602459360 0.830895000 0.467705050
0.603924980 0.791693240 0.581783520
0.570308080 0.761058300 0.494097500
0.658803460 0.747834300 0.300284530
0.697449850 0.805180280 0.508755000
0.656861520 0.419019210 0.353951140
0.690750220 0.406518690 0.518002630
0.541451610 0.309769160 0.413827370
0.575342580 0.372516560 0.300838110
0.532086280 0.393443820 0.604264790
0.569777210 0.276187030 0.593256170
0.607291910 0.429243560 0.671082720
0.633617060 0.365582980 0.685467000
0.629219660 0.265420960 0.277127730
0.611492570 0.204505300 0.354189230
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)
0.20580456 0.53725482 0.30284142
0.25520946 0.39905957 0.27522199
0.12386395 0.45600892 0.21510185
0.65838268 0.64281322 0.49513284
0.56642799 0.57890201 0.54802599
0.60326121 0.78304906 0.50760362
0.25801026 0.49136683 0.27841719
0.15652317 0.53515694 0.22908858
0.35586489 0.54914732 0.35444627
0.43730923 0.46281914 0.32656318
0.37460736 0.42853616 0.47778949
0.61751894 0.57505871 0.47188335
0.64875649 0.72819159 0.45369376
0.65004304 0.42560765 0.46329512
0.59140412 0.32069129 0.37924876
0.57004691 0.35344857 0.54061986
0.26577612 0.49297719 0.15859277
0.30759274 0.50937096 0.32802432
0.17493022 0.55155181 0.12816584
0.12619521 0.59316184 0.28431081
0.59079622 0.59034857 0.36335161
0.64994354 0.50655355 0.48199096
0.64745060 0.71172376 0.34255911
0.69329443 0.78568501 0.45341527
0.39171473 0.48876460 0.39475237
0.33169828 0.44820148 0.55908085
0.45956866 0.54038226 0.32982167
0.60833806 0.36735248 0.46239729
0.63314980 0.39145152 0.64937500
0.59959959 0.25475247 0.30672642
0.19590025 0.50696161 0.35922825
0.22046898 0.58749678 0.31775310
0.25385721 0.54446383 0.12758455
0.24801238 0.36064437 0.32847015
0.28538157 0.37139349 0.25288416
0.22898193 0.38878923 0.22599757
0.10058929 0.47219687 0.15874477
0.10460241 0.44258495 0.27643871
0.14601027 0.41448589 0.19233432
0.15435137 0.59031772 0.09773248
0.09492937 0.57566487 0.29910905
0.37158347 0.57078001 0.27744722
0.35132027 0.59947564 0.41044295
0.46070284 0.41503230 0.37655363
0.43938015 0.44272538 0.24094201
0.34592004 0.38049891 0.42626643
0.41366968 0.38643810 0.50544670
0.30390784 0.46670555 0.53142522
0.34073977 0.49948827 0.59384699
0.49297829 0.56089601 0.30177804
0.45549383 0.58042416 0.37284992
0.65761113 0.64003304 0.56764455
0.69563655 0.64128718 0.47729104
0.61846995 0.61779581 0.32393931
0.55210883 0.58628624 0.62392794
0.55818811 0.52735613 0.51247145
0.54296385 0.61882086 0.50508892
0.60245936 0.83089500 0.46770505
0.60392498 0.79169324 0.58178352
0.57030808 0.76105830 0.49409750
0.65880346 0.74783430 0.30028453
0.69744985 0.80518028 0.50875500
0.65686152 0.41901921 0.35395114
0.69075022 0.40651869 0.51800263
0.54145161 0.30976916 0.41382737
0.57534258 0.37251656 0.30083811
0.53208628 0.39344382 0.60426479
0.56977721 0.27618703 0.59325617
0.60729191 0.42924356 0.67108272
0.63361706 0.36558298 0.68546700
0.62921966 0.26542096 0.27712773
0.61149257 0.20450530 0.35418923
position of ions in cartesian coordinates (Angst):
6.17413680 10.74509640 4.54262130
7.65628380 7.98119140 4.12832985
3.71591850 9.12017840 3.22652775
19.75148040 12.85626440 7.42699260
16.99283970 11.57804020 8.22038985
18.09783630 15.66098120 7.61405430
7.74030780 9.82733660 4.17625785
4.69569510 10.70313880 3.43632870
10.67594670 10.98294640 5.31669405
13.11927690 9.25638280 4.89844770
11.23822080 8.57072320 7.16684235
18.52556820 11.50117420 7.07825025
19.46269470 14.56383180 6.80540640
19.50129120 8.51215300 6.94942680
17.74212360 6.41382580 5.68873140
17.10140730 7.06897140 8.10929790
7.97328360 9.85954380 2.37889155
9.22778220 10.18741920 4.92036480
5.24790660 11.03103620 1.92248760
3.78585630 11.86323680 4.26466215
17.72388660 11.80697140 5.45027415
19.49830620 10.13107100 7.22986440
19.42351800 14.23447520 5.13838665
20.79883290 15.71370020 6.80122905
11.75144190 9.77529200 5.92128555
9.95094840 8.96402960 8.38621275
13.78705980 10.80764520 4.94732505
18.25014180 7.34704960 6.93595935
18.99449400 7.82903040 9.74062500
17.98798770 5.09504940 4.60089630
5.87700750 10.13923220 5.38842375
6.61406940 11.74993560 4.76629650
7.61571630 10.88927660 1.91376825
7.44037140 7.21288740 4.92705225
8.56144710 7.42786980 3.79326240
6.86945790 7.77578460 3.38996355
3.01767870 9.44393740 2.38117155
3.13807230 8.85169900 4.14658065
4.38030810 8.28971780 2.88501480
4.63054110 11.80635440 1.46598720
2.84788110 11.51329740 4.48663575
11.14750410 11.41560020 4.16170830
10.53960810 11.98951280 6.15664425
13.82108520 8.30064600 5.64830445
13.18140450 8.85450760 3.61413015
10.37760120 7.60997820 6.39399645
12.41009040 7.72876200 7.58170050
9.11723520 9.33411100 7.97137830
10.22219310 9.98976540 8.90770485
14.78934870 11.21792020 4.52667060
13.66481490 11.60848320 5.59274880
19.72833390 12.80066080 8.51466825
20.86909650 12.82574360 7.15936560
18.55409850 12.35591620 4.85908965
16.56326490 11.72572480 9.35891910
16.74564330 10.54712260 7.68707175
16.28891550 12.37641720 7.57633380
18.07378080 16.61790000 7.01557575
18.11774940 15.83386480 8.72675280
17.10924240 15.22116600 7.41146250
19.76410380 14.95668600 4.50426795
20.92349550 16.10360560 7.63132500
19.70584560 8.38038420 5.30926710
20.72250660 8.13037380 7.77003945
16.24354830 6.19538320 6.20741055
17.26027740 7.45033120 4.51257165
15.96258840 7.86887640 9.06397185
17.09331630 5.52374060 8.89884255
18.21875730 8.58487120 10.06624080
19.00851180 7.31165960 10.28200500
18.87658980 5.30841920 4.15691595
18.34477710 4.09010600 5.31283845
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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 2385
Maximum index for augmentation-charges 1431 (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 : 312
total energy-change (2. order) : 0.1541618E+04 (-0.4247423E+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 = 13477.37520081
-Hartree energ DENC = -19057.44236423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.94927056
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05733106
eigenvalues EBANDS = -944.17134959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1541.61804079 eV
energy without entropy = 1541.56070973 energy(sigma->0) = 1541.59893044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1260344E+04 (-0.1180868E+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 = 13477.37520081
-Hartree energ DENC = -19057.44236423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.94927056
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.07504465
eigenvalues EBANDS = -2204.38299837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.27401630 eV
energy without entropy = 281.34906095 energy(sigma->0) = 281.29903119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6219844E+03 (-0.6137960E+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 = 13477.37520081
-Hartree energ DENC = -19057.44236423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.94927056
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02378158
eigenvalues EBANDS = -2826.46626130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.71042040 eV
energy without entropy = -340.73420197 energy(sigma->0) = -340.71834759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7315712E+02 (-0.7273572E+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 = 13477.37520081
-Hartree energ DENC = -19057.44236423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.94927056
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160305
eigenvalues EBANDS = -2899.61120171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86753934 eV
energy without entropy = -413.87914239 energy(sigma->0) = -413.87140702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1799027E+01 (-0.1794174E+01)
number of electron 184.0000102 magnetization
augmentation part 8.0316509 magnetization
Broyden mixing:
rms(total) = 0.41767E+01 rms(broyden)= 0.41742E+01
rms(prec ) = 0.43458E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19057.44236423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.94927056
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160368
eigenvalues EBANDS = -2901.41022982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66656682 eV
energy without entropy = -415.67817050 energy(sigma->0) = -415.67043472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593628E+02 (-0.1503303E+02)
number of electron 184.0000082 magnetization
augmentation part 5.9122290 magnetization
Broyden mixing:
rms(total) = 0.20582E+01 rms(broyden)= 0.20571E+01
rms(prec ) = 0.20938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
1.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19473.99044456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.53026917
PAW double counting = 9737.73251227 -9591.76752865
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2458.86359602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.73028556 eV
energy without entropy = -369.74188138 energy(sigma->0) = -369.73415084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2993606E+01 (-0.1140676E+01)
number of electron 184.0000082 magnetization
augmentation part 5.7526713 magnetization
Broyden mixing:
rms(total) = 0.10600E+01 rms(broyden)= 0.10598E+01
rms(prec ) = 0.10861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
1.2493 1.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19576.93787830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.42340319
PAW double counting = 13753.72662570 -13607.97221153
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2358.60512093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73667966 eV
energy without entropy = -366.74827547 energy(sigma->0) = -366.74054493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1555783E+01 (-0.2360844E+00)
number of electron 184.0000083 magnetization
augmentation part 5.8283646 magnetization
Broyden mixing:
rms(total) = 0.41191E+00 rms(broyden)= 0.41186E+00
rms(prec ) = 0.43098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
2.2313 1.0491 1.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19652.19661142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.62897861
PAW double counting = 15927.24360189 -15781.67617675
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2285.80919124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.18089670 eV
energy without entropy = -365.19249252 energy(sigma->0) = -365.18476197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5293646E+00 (-0.6874045E-01)
number of electron 184.0000082 magnetization
augmentation part 5.7755121 magnetization
Broyden mixing:
rms(total) = 0.10917E+00 rms(broyden)= 0.10906E+00
rms(prec ) = 0.12699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
2.2524 0.9718 0.9718 1.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19729.85487286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.54388418
PAW double counting = 17384.00171524 -17238.64769551
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2211.32306534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.65153207 eV
energy without entropy = -364.66312788 energy(sigma->0) = -364.65539734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5546524E-01 (-0.1209039E-01)
number of electron 184.0000082 magnetization
augmentation part 5.7762136 magnetization
Broyden mixing:
rms(total) = 0.69285E-01 rms(broyden)= 0.69249E-01
rms(prec ) = 0.85459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
2.2014 1.6310 1.0246 1.0246 0.7973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19749.20119190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.99228522
PAW double counting = 17433.26393535 -17287.84910386
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -2192.43049393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.59606683 eV
energy without entropy = -364.60766272 energy(sigma->0) = -364.59993213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2818207E-01 (-0.2316883E-02)
number of electron 184.0000082 magnetization
augmentation part 5.7754150 magnetization
Broyden mixing:
rms(total) = 0.41521E-01 rms(broyden)= 0.41515E-01
rms(prec ) = 0.57293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
2.3345 2.3345 1.0615 1.0615 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19765.11399503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.29792018
PAW double counting = 17430.79112347 -17285.31682725
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -2176.85460839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.56788476 eV
energy without entropy = -364.57948061 energy(sigma->0) = -364.57175005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1831954E-01 (-0.1651806E-02)
number of electron 184.0000082 magnetization
augmentation part 5.7732319 magnetization
Broyden mixing:
rms(total) = 0.20477E-01 rms(broyden)= 0.20471E-01
rms(prec ) = 0.33891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.7545 2.5136 1.0782 1.0782 0.9648 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19786.13524509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.66926128
PAW double counting = 17410.38554765 -17264.85405680
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -2156.24357456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.54956523 eV
energy without entropy = -364.56116111 energy(sigma->0) = -364.55343052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1952917E-02 (-0.1194704E-02)
number of electron 184.0000082 magnetization
augmentation part 5.7702408 magnetization
Broyden mixing:
rms(total) = 0.14925E-01 rms(broyden)= 0.14920E-01
rms(prec ) = 0.23707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
3.0347 2.5290 1.2663 1.2663 1.0161 1.0161 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19801.28853383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.89365223
PAW double counting = 17395.29121419 -17249.73402564
entropy T*S EENTRO = 0.01159599
eigenvalues EBANDS = -2141.34232750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.55151814 eV
energy without entropy = -364.56311414 energy(sigma->0) = -364.55538347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1479408E-01 (-0.5254858E-03)
number of electron 184.0000082 magnetization
augmentation part 5.7697778 magnetization
Broyden mixing:
rms(total) = 0.96156E-02 rms(broyden)= 0.96103E-02
rms(prec ) = 0.15240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
3.7152 2.5230 2.0327 1.0317 1.0317 1.0977 1.0977 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19812.55736652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.97826764
PAW double counting = 17376.00703220 -17230.43382882
entropy T*S EENTRO = 0.01159617
eigenvalues EBANDS = -2130.18891930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.56631222 eV
energy without entropy = -364.57790839 energy(sigma->0) = -364.57017761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1324293E-01 (-0.3332702E-03)
number of electron 184.0000082 magnetization
augmentation part 5.7681759 magnetization
Broyden mixing:
rms(total) = 0.53381E-02 rms(broyden)= 0.53344E-02
rms(prec ) = 0.86070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
5.1572 2.5864 2.3351 1.0929 1.0929 1.1722 1.0010 1.0010 0.8773 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19821.85789356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05408353
PAW double counting = 17370.25348481 -17224.67547278
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -2120.98226012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.57955515 eV
energy without entropy = -364.59115172 energy(sigma->0) = -364.58342067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9077063E-02 (-0.2059820E-03)
number of electron 184.0000082 magnetization
augmentation part 5.7680717 magnetization
Broyden mixing:
rms(total) = 0.41956E-02 rms(broyden)= 0.41924E-02
rms(prec ) = 0.57815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
5.5338 2.4901 2.4901 1.0236 1.0236 1.1852 1.1852 1.0542 1.0542 0.8980
0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19827.23092853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.08094241
PAW double counting = 17366.79781332 -17221.21601135
entropy T*S EENTRO = 0.01159692
eigenvalues EBANDS = -2115.64895139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.58863222 eV
energy without entropy = -364.60022913 energy(sigma->0) = -364.59249785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8504709E-02 (-0.5892901E-04)
number of electron 184.0000082 magnetization
augmentation part 5.7684646 magnetization
Broyden mixing:
rms(total) = 0.27544E-02 rms(broyden)= 0.27530E-02
rms(prec ) = 0.38757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7983
6.2826 2.6398 2.5717 1.9054 1.0386 1.0386 1.1738 1.1738 0.8832 0.8832
0.9944 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19828.74994197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.07466744
PAW double counting = 17371.22454647 -17225.64240240
entropy T*S EENTRO = 0.01159704
eigenvalues EBANDS = -2114.13250990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.59713692 eV
energy without entropy = -364.60873396 energy(sigma->0) = -364.60100260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7066208E-02 (-0.4473209E-04)
number of electron 184.0000082 magnetization
augmentation part 5.7682523 magnetization
Broyden mixing:
rms(total) = 0.17368E-02 rms(broyden)= 0.17362E-02
rms(prec ) = 0.23873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8565
7.0289 3.2633 2.3085 2.3085 1.2356 1.2356 1.0028 1.0028 1.0256 1.0256
0.8924 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.04340895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.06957721
PAW double counting = 17375.25760099 -17229.67562928
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -2112.84084673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.60420313 eV
energy without entropy = -364.61580037 energy(sigma->0) = -364.60806888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3279693E-02 (-0.1545013E-04)
number of electron 184.0000082 magnetization
augmentation part 5.7680883 magnetization
Broyden mixing:
rms(total) = 0.10509E-02 rms(broyden)= 0.10506E-02
rms(prec ) = 0.14984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.3907 3.8281 2.4188 2.4188 1.2424 1.2424 1.0332 1.0332 1.2037 1.0498
1.0498 0.8999 0.8999 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.49370910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.06312685
PAW double counting = 17375.78244011 -17230.20039785
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -2112.38744652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.60748283 eV
energy without entropy = -364.61908011 energy(sigma->0) = -364.61134859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2370651E-02 (-0.1267998E-04)
number of electron 184.0000082 magnetization
augmentation part 5.7680707 magnetization
Broyden mixing:
rms(total) = 0.70031E-03 rms(broyden)= 0.69999E-03
rms(prec ) = 0.94605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9238
7.7132 4.2908 2.4629 2.4629 1.4894 1.3466 1.3466 1.0170 1.0170 1.0313
1.0313 0.9001 0.9001 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.70561163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05908375
PAW double counting = 17376.14429304 -17230.56201786
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -2112.17410449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.60985348 eV
energy without entropy = -364.62145079 energy(sigma->0) = -364.61371925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9911493E-03 (-0.3625849E-05)
number of electron 184.0000082 magnetization
augmentation part 5.7680427 magnetization
Broyden mixing:
rms(total) = 0.50241E-03 rms(broyden)= 0.50227E-03
rms(prec ) = 0.65178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9693
8.0199 4.7746 2.6485 2.6485 2.0177 1.1409 1.1409 1.0495 1.0495 1.2352
1.0282 1.0282 0.9071 0.9071 0.9162 0.9975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.78693389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05755849
PAW double counting = 17375.49093862 -17229.90858696
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -2112.09232461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61084463 eV
energy without entropy = -364.62244195 energy(sigma->0) = -364.61471040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5686867E-03 (-0.2486733E-05)
number of electron 184.0000082 magnetization
augmentation part 5.7680388 magnetization
Broyden mixing:
rms(total) = 0.32301E-03 rms(broyden)= 0.32272E-03
rms(prec ) = 0.40758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9644
8.2550 5.0947 2.6450 2.6450 2.0667 1.0621 1.0621 1.1240 1.1240 1.1832
1.1832 1.0873 1.0873 1.0683 0.9032 0.9032 0.9006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.83632403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05717872
PAW double counting = 17375.00921719 -17229.42675030
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -2112.04323861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61141331 eV
energy without entropy = -364.62301063 energy(sigma->0) = -364.61527909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1621420E-03 (-0.4343595E-06)
number of electron 184.0000082 magnetization
augmentation part 5.7680037 magnetization
Broyden mixing:
rms(total) = 0.26612E-03 rms(broyden)= 0.26604E-03
rms(prec ) = 0.32473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9808
8.3928 5.3830 3.0371 2.5084 1.8841 1.8841 1.2026 1.2026 1.0163 1.0163
1.1857 1.1857 1.0241 1.0241 0.9042 0.9042 0.9875 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.87068823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05745263
PAW double counting = 17375.08631641 -17229.50401831
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -2112.00914168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61157545 eV
energy without entropy = -364.62317277 energy(sigma->0) = -364.61544123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1345714E-03 (-0.4335379E-06)
number of electron 184.0000082 magnetization
augmentation part 5.7680083 magnetization
Broyden mixing:
rms(total) = 0.12933E-03 rms(broyden)= 0.12920E-03
rms(prec ) = 0.17528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0006
8.4950 5.7362 3.3176 2.4940 2.2651 1.8383 1.2373 1.2373 1.2667 1.2667
1.0362 1.0362 1.0420 1.0420 1.0452 0.9063 0.9063 0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.88739310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05725792
PAW double counting = 17374.83009377 -17229.24775852
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -2111.99241381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61171003 eV
energy without entropy = -364.62330734 energy(sigma->0) = -364.61557580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7529559E-04 (-0.2504110E-06)
number of electron 184.0000082 magnetization
augmentation part 5.7680166 magnetization
Broyden mixing:
rms(total) = 0.11759E-03 rms(broyden)= 0.11753E-03
rms(prec ) = 0.14075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0278
8.6304 6.0988 3.7566 2.5060 2.5060 1.9798 1.2506 1.2506 1.0287 1.0287
1.2313 1.2313 1.2453 1.0310 1.0310 1.0737 0.9067 0.9067 0.9636 0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.89607340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05714715
PAW double counting = 17374.78992521 -17229.20758756
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -2111.98370044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61178532 eV
energy without entropy = -364.62338263 energy(sigma->0) = -364.61565109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3704294E-04 (-0.1279161E-06)
number of electron 184.0000082 magnetization
augmentation part 5.7680122 magnetization
Broyden mixing:
rms(total) = 0.61141E-04 rms(broyden)= 0.61121E-04
rms(prec ) = 0.77473E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0475
8.7001 6.4457 4.1065 2.6510 2.5215 1.9285 1.2942 1.2942 1.5726 1.0376
1.0376 1.2213 1.2213 1.2264 1.0395 1.0395 0.9085 0.9085 0.8923 0.9749
0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.90422648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05720267
PAW double counting = 17374.86299974 -17229.28068245
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -2111.97561956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61182236 eV
energy without entropy = -364.62341967 energy(sigma->0) = -364.61568813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1868091E-04 (-0.8944250E-07)
number of electron 184.0000082 magnetization
augmentation part 5.7680082 magnetization
Broyden mixing:
rms(total) = 0.50201E-04 rms(broyden)= 0.50156E-04
rms(prec ) = 0.58822E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0702
8.8055 6.7369 4.4993 2.8187 2.6094 1.9959 1.9959 1.2876 1.2876 1.0368
1.0368 1.2209 1.2209 1.0464 1.0464 1.1518 1.1518 0.9065 0.9065 1.0255
0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.90766876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05716402
PAW double counting = 17374.92966914 -17229.34734670
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -2111.97216245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61184105 eV
energy without entropy = -364.62343835 energy(sigma->0) = -364.61570681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9188680E-05 (-0.3870089E-07)
number of electron 184.0000082 magnetization
augmentation part 5.7680082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13477.37520081
-Hartree energ DENC = -19830.90968769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.05710871
PAW double counting = 17374.94379935 -17229.36145735
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -2111.97011696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61185023 eV
energy without entropy = -364.62344754 energy(sigma->0) = -364.61571600
--------------------------------------------------------------------------------------------------------
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 -57.7567 2 -57.1438 3 -58.1145 4 -57.9228 5 -58.6537
6 -58.0745 7 -93.2077 8 -93.4961 9 -92.8837 10 -92.8104
11 -93.1217 12 -94.1007 13 -93.7718 14 -93.8017 15 -94.1619
16 -94.7180 17 -78.6811 18 -79.4588 19 -80.3492 20 -80.2300
21 -79.5336 22 -80.4838 23 -80.3035 24 -79.8454 25 -72.0190
26 -72.6381 27 -72.0072 28 -73.6788 29 -71.2105 30 -73.9494
31 -42.1634 32 -41.8616 33 -41.6057 34 -40.7139 35 -40.7997
36 -40.9073 37 -41.6229 38 -41.6745 39 -41.6380 40 -43.7475
41 -44.0723 42 -40.7377 43 -41.3432 44 -40.2476 45 -41.0434
46 -39.1442 47 -40.3515 48 -43.3078 49 -41.8935 50 -41.5148
51 -42.6096 52 -42.0738 53 -41.6632 54 -42.3488 55 -41.5260
56 -41.7512 57 -40.9476 58 -41.4817 59 -41.6882 60 -41.6044
61 -44.0786 62 -44.9103 63 -39.2874 64 -39.6278 65 -40.7901
66 -39.3790 67 -41.1340 68 -40.0927 69 -40.7136 70 -49.3031
71 -44.2813 72 -42.6434
E-fermi : -4.2938 XC(G=0): -1.0630 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6052 2.00000
2 -24.5563 2.00000
3 -24.4418 2.00000
4 -24.1032 2.00000
5 -24.0655 2.00000
6 -23.2638 2.00000
7 -22.7221 2.00000
8 -22.1227 2.00000
9 -21.8280 2.00000
10 -21.3003 2.00000
11 -20.3536 2.00000
12 -20.0738 2.00000
13 -19.8444 2.00000
14 -19.1018 2.00000
15 -17.3379 2.00000
16 -17.2462 2.00000
17 -16.7146 2.00000
18 -16.7119 2.00000
19 -16.4345 2.00000
20 -16.0931 2.00000
21 -14.3664 2.00000
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--------------------------------------------------------------------------------------------------------
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
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13.553 18.021 -0.000 0.006 0.002 0.001 -0.018 -0.007
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4706.00288 3679.67532 5091.68434 636.33903 -212.02016 1158.84933
Hartree 6765.17074 5710.09644 7355.64399 532.31298 -226.44883 1240.80914
E(xc) -715.93077 -716.35033 -716.34034 0.43722 -0.43116 -0.44687
Local -13471.40861-11364.59150-14419.02081 -1159.70621 416.58984 -2423.87389
n-local -55.74380 -39.81451 -48.33045 -4.04127 6.29942 -8.00899
augment 9.53571 7.22248 7.64930 -0.09883 1.10599 0.94443
Kinetic 2716.66341 2689.45390 2703.79982 0.43926 11.62411 29.32582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -32.9476998 -21.5454569 -12.1514086 5.6821777 -3.2807901 -2.4010307
in kB -5.8653397 -3.8355158 -2.1631902 1.0115396 -0.5840453 -0.4274308
external PRESSURE = -3.9546819 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.17414 10.74510 4.54262 1.784086 -0.286031 -0.040939
7.65628 7.98119 4.12833 -0.318850 -2.444258 0.890581
3.71592 9.12018 3.22653 -0.394161 0.444531 -0.121009
19.75148 12.85626 7.42699 1.429717 0.637784 0.068542
16.99284 11.57804 8.22039 -2.465169 0.617793 -1.563426
18.09784 15.66098 7.61405 -0.353293 -0.099106 -0.735701
7.74031 9.82734 4.17626 2.518501 -0.977028 -3.309923
4.69570 10.70314 3.43633 0.286423 -0.101738 1.129400
10.67595 10.98295 5.31669 -1.966712 -5.395522 -0.306768
13.11928 9.25638 4.89845 -0.723113 3.127692 3.519748
11.23822 8.57072 7.16684 -1.833599 -0.353342 -1.367570
18.52557 11.50117 7.07825 -0.196168 1.266114 -1.520992
19.46269 14.56383 6.80541 0.804088 2.111943 -0.556919
19.50129 8.51215 6.94943 3.468298 -0.072151 -1.398352
17.74212 6.41383 5.68873 -4.628440 1.555398 -4.878114
17.10141 7.06897 8.10930 -0.121712 -2.083645 6.743558
7.97328 9.85954 2.37889 -1.448807 4.864366 0.035400
9.22778 10.18742 4.92036 -1.142717 0.939669 0.317629
5.24791 11.03104 1.92249 -2.360412 3.733027 -2.317624
3.78586 11.86324 4.26466 -2.245627 -1.008766 -0.269400
17.72389 11.80697 5.45027 4.438064 1.084523 0.390407
19.49831 10.13107 7.22986 -2.143788 0.547545 -0.063529
19.42352 14.23448 5.13839 0.232842 1.462246 -0.731181
20.79883 15.71370 6.80123 -1.309873 -2.671039 -2.154181
11.75144 9.77529 5.92129 -0.262840 -1.669975 0.834216
9.95095 8.96403 8.38621 3.134542 3.887025 1.883546
13.78706 10.80765 4.94733 5.064655 4.118238 -1.478646
18.25014 7.34705 6.93596 0.635900 1.027330 1.357809
18.99449 7.82903 9.74062 -4.840829 23.797483 -23.370402
17.98799 5.09505 4.60090 2.006980 -4.235024 3.929140
5.87701 10.13923 5.38842 -0.388963 0.412537 1.276695
6.61407 11.74994 4.76630 -1.014712 -0.263438 0.339126
7.61572 10.88928 1.91377 1.410706 -4.452473 2.097377
7.44037 7.21289 4.92705 -0.356544 1.257339 0.302700
8.56145 7.42787 3.79326 0.083539 0.980401 -0.541246
6.86946 7.77578 3.38996 0.012063 -0.087434 -0.284057
3.01768 9.44394 2.38117 0.492222 -0.772432 0.840548
3.13807 8.85170 4.14658 0.251113 -0.086716 -0.659998
4.38031 8.28972 2.88501 -0.540713 0.369349 0.144886
4.63054 11.80635 1.46599 2.211381 -2.708733 1.368039
2.84788 11.51330 4.48664 1.861925 0.923377 -0.538383
11.14750 11.41560 4.16171 1.569088 1.538603 -3.677486
10.53961 11.98951 6.15664 -0.765493 3.185787 3.019022
13.82109 8.30065 5.64830 0.773621 -1.578853 1.061637
13.18140 8.85451 3.61413 -0.526139 -1.088716 -3.296554
10.37760 7.60998 6.39400 0.189753 -0.216357 0.015603
12.41009 7.72876 7.58170 -0.072823 0.604241 0.509045
9.11724 9.33411 7.97138 -1.067962 -0.256844 -1.053411
10.22219 9.98977 8.90770 -0.432222 -3.341815 -1.077661
14.78935 11.21792 4.52667 -2.970725 -2.079183 0.639984
13.66481 11.60848 5.59275 -0.730393 -1.232521 0.139471
19.72833 12.80066 8.51467 0.145584 0.282372 0.622043
20.86910 12.82574 7.15937 -1.240931 -0.772849 0.048927
18.55410 12.35592 4.85909 -3.209840 -1.893935 2.356002
16.56326 11.72572 9.35892 1.806379 -0.876491 -2.670207
16.74564 10.54712 7.68707 -0.876300 1.220840 1.498774
16.28892 12.37642 7.57633 1.611101 -1.967720 1.424184
18.07378 16.61790 7.01558 0.205814 -0.477074 0.773304
18.11775 15.83386 8.72675 0.385099 -0.030390 -0.898735
17.10924 15.22117 7.41146 -0.124580 -0.188172 0.064738
19.76410 14.95669 4.50427 -0.696691 -1.313345 1.411148
20.92350 16.10361 7.63133 0.433702 1.289263 2.395758
19.70585 8.38038 5.30927 0.083290 0.160706 1.546289
20.72251 8.13037 7.77004 -0.546675 -0.172232 -0.726596
16.24355 6.19538 6.20741 0.815025 -0.204902 0.435266
17.26028 7.45033 4.51257 0.787538 -0.872566 1.077806
15.96259 7.86888 9.06397 1.232375 -0.510022 -2.049006
17.09332 5.52374 8.89884 -0.083822 1.990544 -1.537371
18.21876 8.58487 10.06624 2.368154 -1.794942 -0.479334
19.00851 7.31166 10.28201 0.554697 -21.992421 22.640432
18.87659 5.30842 4.15692 0.625002 -0.092940 -0.819882
18.34478 4.09011 5.31284 -1.311631 3.285075 -2.654179
-----------------------------------------------------------------------------------
total drift: 0.007196 0.010679 0.003962
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -364.6118502337 eV
energy without entropy= -364.6234475410 energy(sigma->0) = -364.61571600
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.504 0.014 2.192
2 0.673 1.490 0.017 2.180
3 0.666 1.472 0.016 2.153
4 0.674 1.487 0.013 2.175
5 0.653 1.361 0.012 2.026
6 0.667 1.465 0.016 2.148
7 0.667 0.893 0.270 1.830
8 0.677 0.967 0.327 1.970
9 0.706 1.061 0.293 2.059
10 0.698 1.045 0.265 2.007
11 0.677 0.935 0.194 1.807
12 0.659 0.864 0.266 1.789
13 0.670 0.901 0.271 1.842
14 0.669 0.920 0.267 1.856
15 0.686 0.966 0.272 1.925
16 0.685 0.825 0.150 1.661
17 1.267 2.782 0.006 4.055
18 1.235 2.933 0.004 4.171
19 1.259 2.877 0.009 4.145
20 1.254 2.892 0.010 4.155
21 1.265 2.783 0.006 4.054
22 1.250 2.930 0.006 4.185
23 1.244 2.910 0.009 4.163
24 1.251 2.932 0.012 4.194
25 0.976 2.167 0.006 3.149
26 1.000 2.085 0.015 3.100
27 0.968 2.176 0.011 3.155
28 0.994 2.257 0.010 3.260
29 1.030 2.199 0.024 3.253
30 1.025 2.045 0.015 3.085
31 0.163 0.002 0.000 0.166
32 0.154 0.002 0.000 0.156
33 0.114 0.002 0.000 0.116
34 0.156 0.002 0.000 0.158
35 0.158 0.002 0.000 0.160
36 0.163 0.002 0.000 0.165
37 0.153 0.002 0.000 0.155
38 0.158 0.002 0.000 0.160
39 0.157 0.002 0.000 0.159
40 0.126 0.003 0.000 0.130
41 0.141 0.004 0.000 0.146
42 0.177 0.001 0.000 0.178
43 0.177 0.001 0.000 0.178
44 0.165 0.001 0.000 0.166
45 0.170 0.001 0.000 0.171
46 0.152 0.001 0.000 0.153
47 0.148 0.001 0.000 0.148
48 0.166 0.004 0.000 0.171
49 0.132 0.002 0.000 0.134
50 0.132 0.002 0.000 0.134
51 0.156 0.004 0.000 0.160
52 0.162 0.002 0.000 0.165
53 0.149 0.002 0.000 0.151
54 0.114 0.002 0.000 0.116
55 0.135 0.001 0.000 0.137
56 0.148 0.002 0.000 0.149
57 0.138 0.001 0.000 0.139
58 0.156 0.002 0.000 0.158
59 0.155 0.002 0.000 0.157
60 0.162 0.002 0.000 0.164
61 0.141 0.004 0.000 0.145
62 0.172 0.007 0.001 0.179
63 0.139 0.000 0.000 0.139
64 0.146 0.001 0.000 0.146
65 0.141 0.001 0.000 0.141
66 0.137 0.000 0.000 0.138
67 0.124 0.000 0.000 0.124
68 0.126 0.000 0.000 0.126
69 0.142 0.002 0.000 0.145
70 0.282 0.013 0.001 0.296
71 0.162 0.004 0.000 0.167
72 0.118 0.001 0.000 0.119
--------------------------------------------------
tot 33.18 54.22 2.81 90.21
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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): 707.288
User time (sec): 628.928
System time (sec): 78.360
Elapsed time (sec): 707.873
Maximum memory used (kb): 1292992.
Average memory used (kb): N/A
Minor page faults: 362428
Major page faults: 0
Voluntary context switches: 11865